LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 0 0) to (4.93977 2.85198 135.06) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58635 5.70395 6.98588 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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 -389.79827 -389.79827 2444.1903 -353.56558 -353.56558 8039.702 -389.79827 0 100 -390.51912 -390.51912 24.37319 17.603234 55.378478 0.13785723 -390.51912 0 200 -390.53411 -390.53411 148.49591 -188.08747 212.34161 421.2336 -390.53411 0 300 -390.53742 -390.53742 -12.887927 -0.30265956 -3.5988551 -34.762266 -390.53742 0 400 -390.53765 -390.53765 -5.1280542 7.9605726 -17.913982 -5.4307528 -390.53765 0 500 -390.53773 -390.53773 0.53552275 2.0668224 1.3319794 -1.7922335 -390.53773 0 600 -390.53774 -390.53774 -0.25264509 -1.4435348 0.57384292 0.11175659 -390.53774 0 700 -390.53775 -390.53775 0.17199929 -0.37118546 0.53237579 0.35480755 -390.53775 0 800 -390.53775 -390.53775 -0.54124572 -0.57215596 -0.66288833 -0.38869285 -390.53775 0 900 -390.53775 -390.53775 0.00043599993 -6.877113e-05 -0.0002613697 0.0016381406 -390.53775 0 1000 -390.53775 -390.53775 9.7320416e-05 8.9024394e-05 0.0015246728 -0.001321736 -390.53775 0 1100 -390.53775 -390.53775 -1.931227e-07 2.8066997e-06 2.2507199e-06 -5.6367877e-06 -390.53775 0 1200 -390.53775 -390.53775 4.2736388e-06 4.5273558e-06 4.0241445e-06 4.2694163e-06 -390.53775 0 1300 -390.53775 -390.53775 1.9072852e-10 4.6138699e-09 -6.4932586e-09 2.4515743e-09 -390.53775 0 1400 -390.53775 -390.53775 2.4246008e-08 2.5506126e-08 1.1614794e-08 3.5617106e-08 -390.53775 0 1441 -390.53775 -390.53775 -4.7639365e-09 1.4843895e-09 -8.8306691e-09 -6.9455298e-09 -390.53775 0 Loop time of 1.43728 on 1 procs for 1441 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.798269496 -390.537748291 -390.537748291 Force two-norm initial, final = 10.4005 1.61069e-11 Force max component initial, final = 9.54794 1.05266e-11 Final line search alpha, max atom move = 1 1.05266e-11 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 79.99 Neigh | 0.13423 | 0.13423 | 0.13423 | 0.0 | 9.34 Comm | 0.043511 | 0.043511 | 0.043511 | 0.0 | 3.03 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1096 | | | 7.63 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: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 332 Dangerous builds = 211 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 -390.50933 -390.50933 -748.65693 -579.9413 -587.85575 -1078.1737 -390.50933 0 1500 -390.75037 -390.75037 -0.66337588 -26.067712 -38.046803 62.124387 -390.75037 0 1600 -390.76661 -390.76661 -19.893957 -25.161528 30.964759 -65.485102 -390.76661 0 1700 -390.77434 -390.77434 9.4687221 11.579581 -8.4505924 25.277178 -390.77434 0 1800 -390.7744 -390.7744 -3.853098 -4.9100852 -2.6516305 -3.9975782 -390.7744 0 1900 -390.77441 -390.77441 0.024895165 -0.072397371 0.10280346 0.044279408 -390.77441 0 2000 -390.77441 -390.77441 0.061400149 0.34659005 -0.24217795 0.079788351 -390.77441 0 2100 -390.77441 -390.77441 0.17902131 0.25898011 0.032537971 0.24554585 -390.77441 0 2200 -390.77441 -390.77441 -0.0055369645 -0.087736896 -4.4061377e-05 0.071170064 -390.77441 0 2300 -390.77441 -390.77441 0.040661567 0.010854683 0.05504206 0.056087959 -390.77441 0 2322 -390.77441 -390.77441 0.0083870263 0.0082159603 0.011588604 0.0053565143 -390.77441 0 Loop time of 0.864149 on 1 procs for 881 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509332793 -390.774412569 -390.774412569 Force two-norm initial, final = 1.78384 2.02901e-05 Force max component initial, final = 1.28504 1.37653e-05 Final line search alpha, max atom move = 1 1.37653e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67738 | 0.67738 | 0.67738 | 0.0 | 78.39 Neigh | 0.09452 | 0.09452 | 0.09452 | 0.0 | 10.94 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 3.16 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06478 | | | 7.50 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 244 Dangerous builds = 153 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 -390.77441 -390.77441 0.0083870262 0.0082159602 0.011588604 0.0053565144 -390.77441 0 2374 -390.77441 -390.77441 -0.023901068 -0.020992558 -0.025541933 -0.025168712 -390.77441 0 Loop time of 0.038877 on 1 procs for 52 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.774412569 -390.774412569 -390.774412569 Force two-norm initial, final = 2.00967e-05 4.94253e-05 Force max component initial, final = 1.37658e-05 3.03405e-05 Final line search alpha, max atom move = 1 3.03405e-05 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034228 | 0.034228 | 0.034228 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 3.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.11 Other | | 0.003435 | | | 8.84 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374 -390.76356 -390.76356 47.437662 -1.6696013 59.895308 84.087278 -390.76356 0 2400 -390.7636 -390.7636 0.10384104 -3.3331377 3.9749481 -0.33028726 -390.7636 0 2500 -390.76361 -390.76361 0.53208983 0.0032883664 1.2192081 0.37377305 -390.76361 0 2600 -390.76361 -390.76361 0.5271959 -0.16135119 1.0858851 0.6570538 -390.76361 0 2700 -390.76361 -390.76361 0.45429826 0.66372026 0.45402506 0.24514947 -390.76361 0 2800 -390.76361 -390.76361 0.47070588 0.52731523 1.1360034 -0.25120103 -390.76361 0 2900 -390.76361 -390.76361 0.1224334 0.11853907 0.17534373 0.073417408 -390.76361 0 2937 -390.76361 -390.76361 -0.0017562452 -0.00070075271 -0.0013552497 -0.0032127331 -390.76361 0 Loop time of 0.471562 on 1 procs for 563 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.763560418 -390.76360991 -390.76360991 Force two-norm initial, final = 0.123657 1.00765e-05 Force max component initial, final = 0.0998849 3.81626e-06 Final line search alpha, max atom move = 1 3.81626e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40986 | 0.40986 | 0.40986 | 0.0 | 86.91 Neigh | 0.0051787 | 0.0051787 | 0.0051787 | 0.0 | 1.10 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 2.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04243 | | | 9.00 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: 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 = 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 : 2937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2937 -390.73374 -390.73374 128.46449 47.421179 100.21614 237.75615 -390.73374 0 3000 -390.73413 -390.73413 -17.306106 -26.712787 -7.773455 -17.432075 -390.73413 0 3100 -390.73414 -390.73414 0.13647633 0.58180954 -0.53366822 0.36128768 -390.73414 0 3200 -390.73414 -390.73414 0.00023279863 0.015287624 0.0098618181 -0.024451047 -390.73414 0 3300 -390.73414 -390.73414 5.4405963e-05 0.0026235507 -0.0011050201 -0.0013553128 -390.73414 0 3400 -390.73414 -390.73414 -1.6490724e-05 -2.4990463e-05 -2.759381e-05 3.112102e-06 -390.73414 0 3500 -390.73414 -390.73414 3.6025253e-08 4.5297616e-08 -9.0311402e-09 7.1809284e-08 -390.73414 0 3536 -390.73414 -390.73414 -4.3341327e-10 7.453855e-11 -2.2453401e-10 -1.1502443e-09 -390.73414 0 Loop time of 0.551686 on 1 procs for 599 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 = -390.733738366 -390.734143976 -390.734143976 Force two-norm initial, final = 0.315105 2.2014e-12 Force max component initial, final = 0.28244 1.36635e-12 Final line search alpha, max atom move = 1 1.36635e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46578 | 0.46578 | 0.46578 | 0.0 | 84.43 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 3.61 Comm | 0.016095 | 0.016095 | 0.016095 | 0.0 | 2.92 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.12 Other | | 0.04916 | | | 8.91 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 44 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 : 3536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3536 -390.69169 -390.69169 187.0652 74.485005 121.3553 365.35529 -390.69169 0 3600 -390.69277 -390.69277 -0.472406 -6.8585301 -12.028289 17.469601 -390.69277 0 3700 -390.69284 -390.69284 0.8310606 0.43713709 1.2553079 0.80073681 -390.69284 0 3800 -390.69284 -390.69284 -0.019188683 -0.032761317 -0.07207331 0.047268577 -390.69284 0 3900 -390.69284 -390.69284 -0.049505059 -0.031879462 -0.05121595 -0.065419764 -390.69284 0 4000 -390.69284 -390.69284 -0.00032469548 -0.0065995131 0.001126001 0.0044994256 -390.69284 0 4100 -390.69284 -390.69284 0.00032844529 -0.00013005551 0.00011667634 0.00099871504 -390.69284 0 4200 -390.69284 -390.69284 4.7340474e-06 4.4141193e-06 5.1816647e-06 4.6063584e-06 -390.69284 0 4300 -390.69284 -390.69284 4.5454262e-07 4.8596027e-07 4.3893709e-07 4.3873051e-07 -390.69284 0 4308 -390.69284 -390.69284 -6.1547675e-09 -1.1388697e-08 7.0147579e-09 -1.4090363e-08 -390.69284 0 Loop time of 0.656855 on 1 procs for 772 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 = -390.691692055 -390.692841312 -390.692841312 Force two-norm initial, final = 0.473135 1.16911e-10 Force max component initial, final = 0.434092 2.28037e-11 Final line search alpha, max atom move = 1 2.28037e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55308 | 0.55308 | 0.55308 | 0.0 | 84.20 Neigh | 0.028283 | 0.028283 | 0.028283 | 0.0 | 4.31 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 2.91 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.05548 | | | 8.45 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 74 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 : 4308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4308 -390.64876 -390.64876 215.19402 94.428617 103.79184 447.36162 -390.64876 0 4400 -390.65084 -390.65084 -12.743795 -32.658281 12.160425 -17.733529 -390.65084 0 4500 -390.65088 -390.65088 0.76242813 1.8062474 -1.3637912 1.8448282 -390.65088 0 4600 -390.65088 -390.65088 -0.151378 -0.17016063 -0.14912056 -0.13485281 -390.65088 0 4700 -390.65088 -390.65088 -0.0010770444 -0.0015028618 -0.00097455132 -0.00075372001 -390.65088 0 4711 -390.65088 -390.65088 0.0010438262 0.0010435609 0.0015924254 0.00049549217 -390.65088 0 Loop time of 0.353223 on 1 procs for 403 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.648760721 -390.650876543 -390.650876543 Force two-norm initial, final = 0.56861 5.50907e-06 Force max component initial, final = 0.531661 1.8934e-06 Final line search alpha, max atom move = 1 1.8934e-06 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28112 | 0.28112 | 0.28112 | 0.0 | 79.59 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 9.29 Comm | 0.011037 | 0.011037 | 0.011037 | 0.0 | 3.12 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.11 Other | | 0.02779 | | | 7.87 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 86 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 : 4711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4711 -390.61648 -390.61648 150.55999 35.997519 68.623727 347.05872 -390.61648 0 4800 -390.61756 -390.61756 -3.8405237 -9.314559 0.35429411 -2.5613063 -390.61756 0 4900 -390.61759 -390.61759 0.10797174 1.2828312 -1.478797 0.51988097 -390.61759 0 5000 -390.61759 -390.61759 0.81449393 0.019737332 1.6693791 0.75436531 -390.61759 0 5100 -390.6176 -390.6176 -0.023575983 -0.011227964 -0.023337038 -0.036162948 -390.6176 0 5200 -390.6176 -390.6176 -0.0002445889 0.0017346247 0.00034049805 -0.0028088895 -390.6176 0 5280 -390.6176 -390.6176 0.0032574876 0.0033957236 0.002031675 0.0043450643 -390.6176 0 Loop time of 0.484172 on 1 procs for 569 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 = -390.616476219 -390.617595251 -390.617595251 Force two-norm initial, final = 0.431273 7.48639e-06 Force max component initial, final = 0.412593 5.16498e-06 Final line search alpha, max atom move = 1 5.16498e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39836 | 0.39836 | 0.39836 | 0.0 | 82.28 Neigh | 0.031113 | 0.031113 | 0.031113 | 0.0 | 6.43 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 3.04 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.11 Other | | 0.03939 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 80 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 : 5280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5280 -390.58866 -390.58866 -41.858835 -192.43026 38.934432 27.919322 -390.58866 0 5300 -390.58873 -390.58873 0.70528793 0.64105978 0.40339689 1.0714071 -390.58873 0 5400 -390.58873 -390.58873 -0.18900355 0.15838376 -0.57989564 -0.14549877 -390.58873 0 5500 -390.58873 -390.58873 -0.18894473 -0.21786421 -0.072092666 -0.27687731 -390.58873 0 5600 -390.58873 -390.58873 -0.040649193 -0.040193597 -0.064306384 -0.017447597 -390.58873 0 5700 -390.58873 -390.58873 0.0096931767 0.032787747 -0.015355784 0.011647567 -390.58873 0 5800 -390.58873 -390.58873 0.0039503814 0.0041206784 0.0047340369 0.002996429 -390.58873 0 5844 -390.58873 -390.58873 0.0032643517 0.01367099 -0.0057948761 0.001916941 -390.58873 0 Loop time of 0.476761 on 1 procs for 564 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.588661545 -390.588728075 -390.588728075 Force two-norm initial, final = 0.236855 1.9201e-05 Force max component initial, final = 0.228816 1.62593e-05 Final line search alpha, max atom move = 1 1.62593e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41625 | 0.41625 | 0.41625 | 0.0 | 87.31 Neigh | 0.0026131 | 0.0026131 | 0.0026131 | 0.0 | 0.55 Comm | 0.013309 | 0.013309 | 0.013309 | 0.0 | 2.79 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.12 Other | | 0.04391 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 5844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5844 -390.56091 -390.56091 -100.62366 -251.55912 18.338248 -68.650122 -390.56091 0 5900 -390.56113 -390.56113 1.743964 3.9809965 0.80788801 0.44300745 -390.56113 0 6000 -390.56113 -390.56113 -0.36726728 -2.0340832 0.50920487 0.42307643 -390.56113 0 6100 -390.56113 -390.56113 0.31761275 0.3118189 0.1706379 0.47038144 -390.56113 0 6200 -390.56113 -390.56113 -0.01814722 -0.01257903 -0.13850671 0.096644084 -390.56113 0 6300 -390.56113 -390.56113 -0.01345375 -0.0166842 0.03350108 -0.057178129 -390.56113 0 6400 -390.56113 -390.56113 -0.0052189642 -0.0081383706 -0.0052671387 -0.0022513833 -390.56113 0 6500 -390.56113 -390.56113 -4.9687713e-05 -3.1980944e-05 -1.6613593e-05 -0.0001004686 -390.56113 0 6600 -390.56113 -390.56113 3.212685e-08 -2.052961e-07 -2.7821887e-07 5.7989553e-07 -390.56113 0 6700 -390.56113 -390.56113 -7.2530162e-09 -8.141459e-09 -7.7691031e-09 -5.8484864e-09 -390.56113 0 6759 -390.56113 -390.56113 2.117594e-09 3.4465668e-09 -3.5840687e-09 6.4902838e-09 -390.56113 0 Loop time of 0.777736 on 1 procs for 915 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 = -390.560910139 -390.561134637 -390.561134637 Force two-norm initial, final = 0.314454 1.05719e-11 Force max component initial, final = 0.299108 7.71582e-12 Final line search alpha, max atom move = 1 7.71582e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67715 | 0.67715 | 0.67715 | 0.0 | 87.07 Neigh | 0.0085678 | 0.0085678 | 0.0085678 | 0.0 | 1.10 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 2.82 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.11 Other | | 0.06905 | | | 8.88 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 6759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6759 -390.53514 -390.53514 -55.965197 -158.37538 11.546502 -21.06671 -390.53514 0 6800 -390.5352 -390.5352 -0.26541068 -0.35662859 -0.28928562 -0.15031783 -390.5352 0 6900 -390.5352 -390.5352 -0.23918826 -0.21302807 -0.22735651 -0.2771802 -390.5352 0 7000 -390.5352 -390.5352 -0.11550613 -0.087200586 -0.061130778 -0.19818703 -390.5352 0 7100 -390.5352 -390.5352 -0.074409103 -0.090202333 -0.073987588 -0.059037388 -390.5352 0 7200 -390.5352 -390.5352 0.0055214914 0.0060587181 0.0039799858 0.0065257702 -390.5352 0 7300 -390.5352 -390.5352 0.0048239621 0.0061783749 0.0068382094 0.001455302 -390.5352 0 7400 -390.5352 -390.5352 0.00011996607 0.00023372361 8.2289562e-05 4.3885043e-05 -390.5352 0 7500 -390.5352 -390.5352 8.2481238e-08 2.8176788e-06 -3.031132e-06 4.6089696e-07 -390.5352 0 7600 -390.5352 -390.5352 -5.1130803e-08 -5.7142169e-08 -3.7653916e-08 -5.8596323e-08 -390.5352 0 7692 -390.5352 -390.5352 -7.4619358e-10 -4.5108823e-10 -1.1848351e-09 -6.0265736e-10 -390.5352 0 Loop time of 0.810978 on 1 procs for 933 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535140386 -390.535202724 -390.535202724 Force two-norm initial, final = 0.192035 3.55476e-12 Force max component initial, final = 0.188286 1.40837e-12 Final line search alpha, max atom move = 1 1.40837e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70923 | 0.70923 | 0.70923 | 0.0 | 87.45 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.25 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.12 Other | | 0.07589 | | | 9.36 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 7692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7692 -390.512 -390.512 40.808664 16.936734 13.627043 91.862214 -390.512 0 7700 -390.51203 -390.51203 0.54007104 -0.14871537 -0.48426426 2.2531928 -390.51203 0 7800 -390.51206 -390.51206 -1.4883601 -0.99618618 -1.9399 -1.5289942 -390.51206 0 7900 -390.51206 -390.51206 -0.2126667 -0.42017058 -0.48373351 0.26590398 -390.51206 0 8000 -390.51206 -390.51206 -0.3979268 -0.49432331 -0.33563862 -0.36381847 -390.51206 0 8100 -390.51206 -390.51206 0.012852851 -0.019705407 -0.057079227 0.11534319 -390.51206 0 8200 -390.51206 -390.51206 -0.0036577015 0.040774067 -0.042155033 -0.0095921386 -390.51206 0 8300 -390.51206 -390.51206 0.005915665 0.061700322 -0.02800542 -0.015947907 -390.51206 0 8318 -390.51206 -390.51206 0.0023640492 -0.019291139 0.013787589 0.012595697 -390.51206 0 Loop time of 0.564447 on 1 procs for 626 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511995299 -390.512057972 -390.512057972 Force two-norm initial, final = 0.114038 3.90905e-05 Force max component initial, final = 0.109203 2.2934e-05 Final line search alpha, max atom move = 1 2.2934e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 87.05 Neigh | 0.0096223 | 0.0096223 | 0.0096223 | 0.0 | 1.70 Comm | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.70 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.04744 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 8318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8318 -390.49354 -390.49354 126.97289 179.79274 12.12677 188.99917 -390.49354 0 8400 -390.49393 -390.49393 -1.508058 4.6654453 -4.7683045 -4.4213148 -390.49393 0 8500 -390.49394 -390.49394 -0.15236421 -0.14052732 -0.081750414 -0.2348149 -390.49394 0 8600 -390.49394 -390.49394 -0.0071748421 -0.014443091 -0.013310935 0.0062295001 -390.49394 0 8700 -390.49394 -390.49394 0.016006184 -0.001639154 0.017150159 0.032507548 -390.49394 0 8800 -390.49394 -390.49394 0.00052101793 -0.0030015246 0.0018852586 0.0026793198 -390.49394 0 8900 -390.49394 -390.49394 5.8547108e-06 -1.1316247e-05 2.9323732e-06 2.5948006e-05 -390.49394 0 9000 -390.49394 -390.49394 1.7283858e-08 4.1207319e-08 3.7688102e-09 6.875445e-09 -390.49394 0 9079 -390.49394 -390.49394 -2.1194474e-08 7.1212791e-08 -1.0691758e-07 -2.7878635e-08 -390.49394 0 Loop time of 0.703915 on 1 procs for 761 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 = -390.493536382 -390.49393665 -390.49393665 Force two-norm initial, final = 0.315211 1.74535e-10 Force max component initial, final = 0.22469 1.27149e-10 Final line search alpha, max atom move = 1 1.27149e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60556 | 0.60556 | 0.60556 | 0.0 | 86.03 Neigh | 0.019446 | 0.019446 | 0.019446 | 0.0 | 2.76 Comm | 0.019242 | 0.019242 | 0.019242 | 0.0 | 2.73 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.11 Other | | 0.05877 | | | 8.35 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 9079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9079 -390.48287 -390.48287 139.02589 233.63188 -4.4441677 187.88995 -390.48287 0 9100 -390.48323 -390.48323 12.182382 5.7740051 24.18684 6.5863005 -390.48323 0 9200 -390.48331 -390.48331 -0.095020175 -0.92818788 0.53143303 0.11169433 -390.48331 0 9300 -390.48331 -390.48331 -0.10867505 -0.050498772 -0.17835126 -0.097175126 -390.48331 0 9400 -390.48331 -390.48331 -0.20325083 -0.036480447 -0.36637037 -0.20690168 -390.48331 0 9500 -390.48331 -390.48331 -0.057908886 -0.093494952 -0.069389017 -0.01084269 -390.48331 0 9600 -390.48331 -390.48331 0.001159806 0.012058451 -0.0055169594 -0.0030620734 -390.48331 0 9700 -390.48331 -390.48331 0.00021328111 -0.00022749732 0.0005569159 0.00031042476 -390.48331 0 9800 -390.48331 -390.48331 -4.4354549e-06 4.0690803e-05 -4.1933619e-05 -1.2063549e-05 -390.48331 0 9900 -390.48331 -390.48331 -1.1754073e-05 -9.6830945e-06 -1.3479209e-05 -1.2099915e-05 -390.48331 0 10000 -390.48331 -390.48331 1.7254191e-07 2.2665292e-07 1.1428611e-07 1.766867e-07 -390.48331 0 10100 -390.48331 -390.48331 5.3507787e-09 3.25568e-08 -3.4076608e-08 1.7572144e-08 -390.48331 0 10199 -390.48331 -390.48331 4.2892282e-09 3.9792196e-09 7.3999425e-09 1.4885224e-09 -390.48331 0 Loop time of 0.995274 on 1 procs for 1120 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 = -390.482870358 -390.483314308 -390.483314308 Force two-norm initial, final = 0.360263 1.08056e-11 Force max component initial, final = 0.277802 8.80263e-12 Final line search alpha, max atom move = 1 8.80263e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87123 | 0.87123 | 0.87123 | 0.0 | 87.54 Neigh | 0.014303 | 0.014303 | 0.014303 | 0.0 | 1.44 Comm | 0.027813 | 0.027813 | 0.027813 | 0.0 | 2.79 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.08068 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 10199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10199 -390.48187 -390.48187 23.258311 105.92676 -36.391953 0.24012905 -390.48187 0 10200 -390.48188 -390.48188 -44.295237 -27.278272 -59.051791 -46.555649 -390.48188 0 10300 -390.48189 -390.48189 0.18325574 0.23165011 0.1478087 0.1703084 -390.48189 0 10400 -390.48189 -390.48189 0.04541254 0.041634197 0.024049525 0.070553899 -390.48189 0 10500 -390.48189 -390.48189 0.057122337 0.05323065 0.051773618 0.066362743 -390.48189 0 10600 -390.48189 -390.48189 -0.040363269 -0.042512341 -0.057978361 -0.020599106 -390.48189 0 10700 -390.48189 -390.48189 0.00065097876 0.00061618155 0.00098236934 0.00035438538 -390.48189 0 10800 -390.48189 -390.48189 -4.2952939e-05 -4.2060354e-05 -4.9503007e-05 -3.7295455e-05 -390.48189 0 10900 -390.48189 -390.48189 1.4067162e-08 -3.4128503e-09 3.7162051e-08 8.4522854e-09 -390.48189 0 11000 -390.48189 -390.48189 1.7726461e-08 1.4059485e-08 1.8639626e-08 2.0480271e-08 -390.48189 0 11025 -390.48189 -390.48189 -3.8031692e-09 1.0032429e-09 1.4952025e-08 -2.7364775e-08 -390.48189 0 Loop time of 0.734228 on 1 procs for 826 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481872827 -390.481894617 -390.481894617 Force two-norm initial, final = 0.133814 3.82955e-11 Force max component initial, final = 0.125981 3.25471e-11 Final line search alpha, max atom move = 1 3.25471e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64856 | 0.64856 | 0.64856 | 0.0 | 88.33 Neigh | 0.0027711 | 0.0027711 | 0.0027711 | 0.0 | 0.38 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 2.77 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.11 Other | | 0.06155 | | | 8.38 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 11025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11025 -390.49272 -390.49272 -137.62002 -78.228751 -68.098355 -266.53294 -390.49272 0 11100 -390.49415 -390.49415 -2.7278543 -1.9724229 -3.2618855 -2.9492544 -390.49415 0 11200 -390.4942 -390.4942 1.4658116 2.3719817 0.87228561 1.1531676 -390.4942 0 11300 -390.4942 -390.4942 0.71607791 0.36805528 0.70299513 1.0771833 -390.4942 0 11400 -390.4942 -390.4942 0.60106199 0.48489572 0.59712644 0.7211638 -390.4942 0 11500 -390.4942 -390.4942 0.00795537 -0.0032101162 0.016245693 0.010830534 -390.4942 0 11600 -390.4942 -390.4942 0.0022978705 0.012799309 -0.0083137565 0.0024080594 -390.4942 0 11700 -390.4942 -390.4942 0.0022444175 0.0025690272 0.0030787344 0.0010854909 -390.4942 0 11800 -390.4942 -390.4942 2.0312015e-05 0.00023479853 -0.00031054384 0.00013668135 -390.4942 0 11900 -390.4942 -390.4942 4.7669849e-06 5.000846e-06 4.6478072e-06 4.6523015e-06 -390.4942 0 12000 -390.4942 -390.4942 1.277849e-09 -3.1567054e-08 8.1305964e-08 -4.5905363e-08 -390.4942 0 12100 -390.4942 -390.4942 -2.3935388e-09 -2.3417496e-09 -7.6679558e-09 2.8290891e-09 -390.4942 0 12154 -390.4942 -390.4942 -2.800787e-09 -2.202576e-09 -2.6242495e-09 -3.5755355e-09 -390.4942 0 Loop time of 1.03106 on 1 procs for 1129 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 = -390.492721112 -390.494202543 -390.494202543 Force two-norm initial, final = 0.35403 6.38282e-12 Force max component initial, final = 0.317 4.25274e-12 Final line search alpha, max atom move = 1 4.25274e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89233 | 0.89233 | 0.89233 | 0.0 | 86.54 Neigh | 0.023527 | 0.023527 | 0.023527 | 0.0 | 2.28 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.84 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.11 Other | | 0.08452 | | | 8.20 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 12154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12154 -390.51621 -390.51621 -139.64524 -59.217441 -84.420898 -275.29738 -390.51621 0 12200 -390.51738 -390.51738 -16.328496 0.94754853 -16.661675 -33.27136 -390.51738 0 12300 -390.51746 -390.51746 -0.093289832 -0.53340501 -1.7896116 2.0431471 -390.51746 0 12400 -390.51746 -390.51746 -0.52949519 -0.84675505 -0.13213693 -0.6095936 -390.51746 0 12500 -390.51746 -390.51746 -0.2198691 -0.048112462 -0.3507547 -0.26074013 -390.51746 0 12600 -390.51746 -390.51746 0.18818567 0.11180824 0.15285079 0.29989799 -390.51746 0 12700 -390.51746 -390.51746 -0.054833295 -0.1287747 -0.014520624 -0.021204567 -390.51746 0 12800 -390.51746 -390.51746 0.062769837 0.042565661 0.20079238 -0.05504853 -390.51746 0 12900 -390.51746 -390.51746 0.00025029965 -0.0063987443 -0.00062563388 0.0077752772 -390.51746 0 13000 -390.51746 -390.51746 0.00079901173 -0.0043052813 -0.00041359282 0.0071159093 -390.51746 0 13100 -390.51746 -390.51746 -6.7612962e-08 -9.4082009e-06 -3.9150008e-06 1.3120363e-05 -390.51746 0 13200 -390.51746 -390.51746 1.1935435e-08 -4.819433e-07 -1.0151244e-07 6.1926204e-07 -390.51746 0 13300 -390.51746 -390.51746 -4.7713227e-09 -5.8374123e-08 -1.4951614e-08 5.9011769e-08 -390.51746 0 13339 -390.51746 -390.51746 -4.5966588e-09 -2.40494e-09 -2.333527e-09 -9.0515095e-09 -390.51746 0 Loop time of 1.05576 on 1 procs for 1185 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 = -390.516211097 -390.517462671 -390.517462671 Force two-norm initial, final = 0.362127 1.19153e-11 Force max component initial, final = 0.327326 1.07629e-11 Final line search alpha, max atom move = 1 1.07629e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91704 | 0.91704 | 0.91704 | 0.0 | 86.86 Neigh | 0.021458 | 0.021458 | 0.021458 | 0.0 | 2.03 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 2.73 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.11 Other | | 0.08702 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 13339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13339 -390.53947 -390.53947 -76.88599 9.0128995 -78.537758 -161.13311 -390.53947 0 13400 -390.53982 -390.53982 -23.568193 -19.038513 -33.731569 -17.934499 -390.53982 0 13500 -390.53983 -390.53983 0.86200962 2.2491162 0.78446896 -0.44755628 -390.53983 0 13600 -390.53983 -390.53983 0.61449266 0.13923619 1.0410827 0.66315904 -390.53983 0 13700 -390.53983 -390.53983 0.057137551 0.1276475 0.070558385 -0.026793236 -390.53983 0 13800 -390.53983 -390.53983 0.0083324088 0.017006633 -0.0029959829 0.010986576 -390.53983 0 13900 -390.53983 -390.53983 0.03817174 0.028208474 0.04524158 0.041065167 -390.53983 0 14000 -390.53983 -390.53983 0.0058361606 0.015531305 0.00077610428 0.0012010724 -390.53983 0 14100 -390.53983 -390.53983 0.000746003 0.0020270963 -5.3871497e-05 0.00026478419 -390.53983 0 14200 -390.53983 -390.53983 4.1790533e-08 1.0148643e-06 3.4857389e-07 -1.2380666e-06 -390.53983 0 14300 -390.53983 -390.53983 -6.1169756e-07 -1.0929393e-06 -4.3367435e-07 -3.0847902e-07 -390.53983 0 14400 -390.53983 -390.53983 -2.4189528e-09 -2.4398385e-09 -6.8595255e-09 2.0425055e-09 -390.53983 0 14472 -390.53983 -390.53983 1.8333907e-09 6.0571468e-09 -9.4600747e-10 3.8903287e-10 -390.53983 0 Loop time of 1.00991 on 1 procs for 1133 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539468334 -390.53983048 -390.53983048 Force two-norm initial, final = 0.219648 7.60109e-12 Force max component initial, final = 0.191536 7.19852e-12 Final line search alpha, max atom move = 1 7.19852e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 86.95 Neigh | 0.019958 | 0.019958 | 0.019958 | 0.0 | 1.98 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 2.70 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.11 Other | | 0.0833 | | | 8.25 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 14472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14472 -390.55214 -390.55214 -33.116521 36.490191 -69.217394 -66.622359 -390.55214 0 14500 -390.5522 -390.5522 -1.3760237 -2.1396333 -0.37971717 -1.6087206 -390.5522 0 14600 -390.5522 -390.5522 -0.15484623 -0.2562371 -0.56937411 0.36107251 -390.5522 0 14700 -390.5522 -390.5522 -0.008018584 -0.02542106 0.011210178 -0.0098448701 -390.5522 0 14800 -390.5522 -390.5522 -0.0089223626 -0.0028049102 -0.014937294 -0.0090248838 -390.5522 0 14900 -390.5522 -390.5522 0.0018178523 0.0024866036 0.0055699085 -0.0026029552 -390.5522 0 15000 -390.5522 -390.5522 3.7252492e-06 4.5210755e-06 1.3118625e-06 5.3428097e-06 -390.5522 0 15100 -390.5522 -390.5522 8.8534769e-07 7.1387641e-07 -2.7971011e-06 4.7392677e-06 -390.5522 0 15159 -390.5522 -390.5522 -3.8546227e-09 -1.1228374e-08 1.0336242e-08 -1.0671736e-08 -390.5522 0 Loop time of 0.606347 on 1 procs for 687 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55214351 -390.552204671 -390.552204671 Force two-norm initial, final = 0.12387 3.80533e-11 Force max component initial, final = 0.0822668 1.33433e-11 Final line search alpha, max atom move = 1 1.33433e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53489 | 0.53489 | 0.53489 | 0.0 | 88.21 Neigh | 0.0032361 | 0.0032361 | 0.0032361 | 0.0 | 0.53 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 2.65 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.11 Other | | 0.05137 | | | 8.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 15159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15159 -390.54906 -390.54906 8.4123049 61.48808 -52.674874 16.423709 -390.54906 0 15200 -390.54906 -390.54906 -1.9104734 -3.5837136 -0.21675809 -1.9309485 -390.54906 0 15300 -390.54906 -390.54906 -0.057726617 -0.032066162 -0.075389198 -0.065724491 -390.54906 0 15400 -390.54906 -390.54906 -0.062865766 -0.030623185 -0.087795108 -0.070179004 -390.54906 0 15500 -390.54906 -390.54906 -0.050986763 -0.096591526 -0.0042428547 -0.052125908 -390.54906 0 15600 -390.54906 -390.54906 0.017472172 0.038914775 -0.0081164256 0.021618167 -390.54906 0 15641 -390.54906 -390.54906 -0.011093038 -0.014516458 -0.0065192835 -0.012243372 -390.54906 0 Loop time of 0.44218 on 1 procs for 482 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549055234 -390.54906471 -390.54906471 Force two-norm initial, final = 0.0983179 2.67266e-05 Force max component initial, final = 0.0730763 1.7251e-05 Final line search alpha, max atom move = 1 1.7251e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39129 | 0.39129 | 0.39129 | 0.0 | 88.49 Neigh | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.25 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 2.65 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.13 Other | | 0.03743 | | | 8.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 15641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15641 -390.52675 -390.52675 62.218141 91.268443 -32.06122 127.4472 -390.52675 0 15700 -390.52696 -390.52696 -5.282373 2.1544165 -25.124369 7.1228332 -390.52696 0 15800 -390.52697 -390.52697 1.1155626 2.3413893 -0.93851589 1.9438145 -390.52697 0 15900 -390.52697 -390.52697 0.63531897 0.92154993 -0.7013196 1.6857266 -390.52697 0 16000 -390.52697 -390.52697 0.031562386 0.13450881 -0.10268959 0.062867941 -390.52697 0 16100 -390.52697 -390.52697 -0.00088611436 -0.0054938605 0.0036441823 -0.00080866495 -390.52697 0 16200 -390.52697 -390.52697 -6.5291774e-05 -0.0001905868 4.6152167e-05 -5.1440692e-05 -390.52697 0 16300 -390.52697 -390.52697 -2.6309408e-07 6.418168e-07 -1.7941297e-07 -1.2516861e-06 -390.52697 0 16377 -390.52697 -390.52697 3.4099733e-08 3.8141165e-08 4.0625338e-08 2.3532697e-08 -390.52697 0 Loop time of 0.677566 on 1 procs for 736 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526749583 -390.526971025 -390.526971025 Force two-norm initial, final = 0.194514 9.06927e-11 Force max component initial, final = 0.151468 4.82922e-11 Final line search alpha, max atom move = 1 4.82922e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58635 | 0.58635 | 0.58635 | 0.0 | 86.54 Neigh | 0.014662 | 0.014662 | 0.014662 | 0.0 | 2.16 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 2.93 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.12 Other | | 0.05577 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 40 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 : 16377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16377 -390.48226 -390.48226 142.82947 130.2266 -1.5604299 299.82224 -390.48226 0 16400 -390.4834 -390.4834 21.40356 34.026843 5.4489149 24.734922 -390.4834 0 16500 -390.48359 -390.48359 -0.72098179 2.0435292 -4.3575325 0.15105788 -390.48359 0 16600 -390.48359 -390.48359 0.78494915 0.65139491 1.0225739 0.68087859 -390.48359 0 16700 -390.48359 -390.48359 0.032275134 0.074138455 -0.089343976 0.11203092 -390.48359 0 16800 -390.48359 -390.48359 0.025890856 0.047504487 -0.097803315 0.1279714 -390.48359 0 16900 -390.48359 -390.48359 -0.00069975097 -0.0010091087 -0.0012463492 0.00015620496 -390.48359 0 17000 -390.48359 -390.48359 5.4537553e-05 0.00028478493 -0.00011227692 -8.8953455e-06 -390.48359 0 17080 -390.48359 -390.48359 1.5773052e-05 1.9141173e-05 1.3174723e-05 1.500326e-05 -390.48359 0 Loop time of 0.640678 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482264711 -390.483592251 -390.483592251 Force two-norm initial, final = 0.401322 3.51522e-08 Force max component initial, final = 0.356369 2.27568e-08 Final line search alpha, max atom move = 1 2.27568e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54854 | 0.54854 | 0.54854 | 0.0 | 85.62 Neigh | 0.024511 | 0.024511 | 0.024511 | 0.0 | 3.83 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.0496 | | | 7.74 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 65 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 : 17080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17080 -390.41969 -390.41969 214.92766 109.02791 36.769117 498.98596 -390.41969 0 17100 -390.42327 -390.42327 -124.31651 -69.369421 -81.913062 -221.66705 -390.42327 0 17200 -390.42419 -390.42419 2.0567051 1.3180923 17.950281 -13.098258 -390.42419 0 17300 -390.42422 -390.42422 0.33754921 0.97177238 0.32620647 -0.28533122 -390.42422 0 17400 -390.42422 -390.42422 0.76187694 1.3945872 0.88756866 0.0034749281 -390.42422 0 17500 -390.42422 -390.42422 0.11838544 0.10265463 0.1309347 0.12156698 -390.42422 0 17600 -390.42422 -390.42422 0.0055966811 -0.019826252 -0.0063007784 0.042917074 -390.42422 0 17700 -390.42422 -390.42422 -0.0072200049 -0.01830156 -0.019190808 0.015832354 -390.42422 0 17800 -390.42422 -390.42422 3.7626986e-06 -2.3332229e-05 -7.4646825e-05 0.00010926715 -390.42422 0 17900 -390.42422 -390.42422 -2.9723515e-06 2.4883004e-06 -9.5645154e-06 -1.8408394e-06 -390.42422 0 18000 -390.42422 -390.42422 1.2739818e-08 9.3686241e-09 2.5379751e-08 3.4710773e-09 -390.42422 0 18100 -390.42422 -390.42422 -4.2435721e-09 -1.269178e-08 8.4766794e-10 -8.8660439e-10 -390.42422 0 18159 -390.42422 -390.42422 8.3803672e-10 2.2967835e-09 1.234356e-09 -1.0170293e-09 -390.42422 0 Loop time of 1.0248 on 1 procs for 1079 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419688382 -390.42421953 -390.42421953 Force two-norm initial, final = 0.633037 4.00418e-12 Force max component initial, final = 0.593244 2.73242e-12 Final line search alpha, max atom move = 1 2.73242e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87839 | 0.87839 | 0.87839 | 0.0 | 85.71 Neigh | 0.035437 | 0.035437 | 0.035437 | 0.0 | 3.46 Comm | 0.02813 | 0.02813 | 0.02813 | 0.0 | 2.74 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.11 Other | | 0.08152 | | | 7.95 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 92 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 : 18159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18159 -390.3578 -390.3578 312.02637 113.96243 105.59302 716.52367 -390.3578 0 18200 -390.37104 -390.37104 44.236793 -20.819825 74.683895 78.846308 -390.37104 0 18300 -390.37345 -390.37345 35.945931 44.604262 35.126361 28.10717 -390.37345 0 18400 -390.37358 -390.37358 -8.121371 -11.739023 -4.2983536 -8.3267365 -390.37358 0 18500 -390.3736 -390.3736 3.2953536 5.2074149 -0.57461964 5.2532654 -390.3736 0 18600 -390.3736 -390.3736 -0.079448846 -0.19529884 0.019889831 -0.062937525 -390.3736 0 18700 -390.3736 -390.3736 -0.074421428 -0.17406713 0.0080444296 -0.057241582 -390.3736 0 18800 -390.3736 -390.3736 -0.0080922279 -0.00097217022 -0.01398518 -0.0093193335 -390.3736 0 18900 -390.3736 -390.3736 0.00037012513 0.001872191 0.0006712961 -0.0014331118 -390.3736 0 18924 -390.3736 -390.3736 1.428026e-06 4.9594294e-05 -1.7521001e-06 -4.3558116e-05 -390.3736 0 Loop time of 0.760251 on 1 procs for 765 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 = -390.357795175 -390.37359796 -390.37359796 Force two-norm initial, final = 0.909357 1.14624e-07 Force max component initial, final = 0.85231 5.90965e-08 Final line search alpha, max atom move = 1 5.90965e-08 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61214 | 0.61214 | 0.61214 | 0.0 | 80.52 Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 8.90 Comm | 0.022744 | 0.022744 | 0.022744 | 0.0 | 2.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.05679 | | | 7.47 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18924 -390.34218 -390.34218 256.73502 96.168999 127.06171 546.97434 -390.34218 0 19000 -390.34958 -390.34958 -3.9358008 -15.940901 4.8945439 -0.76104478 -390.34958 0 19100 -390.34971 -390.34971 -0.17344397 -0.86260595 2.4887907 -2.1465166 -390.34971 0 19200 -390.34971 -390.34971 -0.20229601 -0.13014544 -0.18341706 -0.29332555 -390.34971 0 19300 -390.34971 -390.34971 -0.025378256 0.245511 -0.098628383 -0.22301739 -390.34971 0 19400 -390.34971 -390.34971 0.031738862 0.049998456 0.080718506 -0.035500375 -390.34971 0 19500 -390.34971 -390.34971 0.053570546 0.064032432 0.025758181 0.070921023 -390.34971 0 19600 -390.34971 -390.34971 -6.8781653e-05 -0.0048848123 0.00090996947 0.0037684979 -390.34971 0 19700 -390.34971 -390.34971 -0.00025932174 -0.0001032211 -0.00042121676 -0.00025352738 -390.34971 0 19747 -390.34971 -390.34971 3.7885318e-05 0.00034632505 -0.00016951119 -6.3157908e-05 -390.34971 0 Loop time of 0.829003 on 1 procs for 823 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342181385 -390.349707458 -390.349707458 Force two-norm initial, final = 0.712861 4.87673e-07 Force max component initial, final = 0.651556 4.12865e-07 Final line search alpha, max atom move = 1 4.12865e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 84.55 Neigh | 0.035197 | 0.035197 | 0.035197 | 0.0 | 4.25 Comm | 0.023873 | 0.023873 | 0.023873 | 0.0 | 2.88 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.11 Other | | 0.06792 | | | 8.19 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 91 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 : 19747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19747 -390.32215 -390.32215 -3.3299662 -120.67765 24.0327 86.655051 -390.32215 0 19800 -390.3228 -390.3228 16.37099 20.366421 7.3727208 21.373829 -390.3228 0 19900 -390.32281 -390.32281 1.5230054 2.4139874 0.78333692 1.371692 -390.32281 0 20000 -390.32281 -390.32281 -0.10186751 -0.029637661 -0.11711994 -0.15884492 -390.32281 0 20100 -390.32281 -390.32281 0.7422584 0.59019022 0.77818511 0.85839987 -390.32281 0 20200 -390.32281 -390.32281 -0.001988643 -0.00014191593 -0.0027105646 -0.0031134484 -390.32281 0 20300 -390.32281 -390.32281 -0.0037629393 0.0060943987 -0.0046590643 -0.012724152 -390.32281 0 20400 -390.32281 -390.32281 -9.1768696e-05 4.2943674e-05 -0.00017721468 -0.00014103508 -390.32281 0 20498 -390.32281 -390.32281 -6.9743016e-07 -1.6901856e-06 -4.9342993e-06 4.5321944e-06 -390.32281 0 Loop time of 0.762631 on 1 procs for 751 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 = -390.322147847 -390.322807013 -390.322807013 Force two-norm initial, final = 0.199004 4.56115e-08 Force max component initial, final = 0.143844 8.64787e-09 Final line search alpha, max atom move = 1 8.64787e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66167 | 0.66167 | 0.66167 | 0.0 | 86.76 Neigh | 0.013334 | 0.013334 | 0.013334 | 0.0 | 1.75 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 2.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.11 Other | | 0.06598 | | | 8.65 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 32 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 : 20498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20498 -390.28626 -390.28626 -46.903907 -170.46079 0.039386545 29.709688 -390.28626 0 20500 -390.28629 -390.28629 -25.847573 -0.058347742 -31.92181 -45.56256 -390.28629 0 20600 -390.28672 -390.28672 -0.077951508 0.020579839 -0.18161308 -0.072821283 -390.28672 0 20700 -390.28672 -390.28672 0.0032844953 -0.023904803 0.056010845 -0.022252556 -390.28672 0 20800 -390.28672 -390.28672 0.0060654179 -0.0054282551 0.022437516 0.0011869929 -390.28672 0 20900 -390.28672 -390.28672 -0.004596233 -0.028293885 -0.0021162687 0.016621454 -390.28672 0 20926 -390.28672 -390.28672 -0.0007858828 0.001593146 -0.0058771423 0.0019263479 -390.28672 0 Loop time of 0.371282 on 1 procs for 428 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286255259 -390.286721539 -390.286721539 Force two-norm initial, final = 0.22029 8.32422e-06 Force max component initial, final = 0.203193 7.00481e-06 Final line search alpha, max atom move = 1 7.00481e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32466 | 0.32466 | 0.32466 | 0.0 | 87.44 Neigh | 0.0066252 | 0.0066252 | 0.0066252 | 0.0 | 1.78 Comm | 0.0097814 | 0.0097814 | 0.0097814 | 0.0 | 2.63 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.04 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.11 Other | | 0.02966 | | | 7.99 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 20926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20926 -390.24036 -390.24036 38.164671 -42.276919 4.5830542 152.18788 -390.24036 0 21000 -390.24149 -390.24149 -1.245461 -1.7617102 -0.19472206 -1.7799507 -390.24149 0 21100 -390.24149 -390.24149 0.82856826 0.91400364 0.83589742 0.73580371 -390.24149 0 21200 -390.24149 -390.24149 -0.011578484 -0.021890521 -0.097658715 0.084813785 -390.24149 0 21300 -390.24149 -390.24149 0.013596644 0.02118614 0.0078675008 0.011736292 -390.24149 0 21400 -390.24149 -390.24149 -0.0066539245 -0.0097858593 -0.0020307015 -0.0081452127 -390.24149 0 21500 -390.24149 -390.24149 1.6425459e-05 -0.00020404494 0.00023659532 1.6725997e-05 -390.24149 0 21600 -390.24149 -390.24149 3.2915999e-05 2.5586265e-05 4.0057791e-05 3.3103941e-05 -390.24149 0 21700 -390.24149 -390.24149 -2.5640967e-08 -3.6518934e-08 -2.7353274e-08 -1.3050692e-08 -390.24149 0 21800 -390.24149 -390.24149 -2.4903154e-08 -4.0051386e-09 -4.7579838e-08 -2.3124484e-08 -390.24149 0 21838 -390.24149 -390.24149 -6.9281391e-09 -7.6103906e-09 -5.5397192e-09 -7.6343075e-09 -390.24149 0 Loop time of 0.859874 on 1 procs for 912 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.240356211 -390.241493915 -390.241493915 Force two-norm initial, final = 0.220995 1.72463e-11 Force max component initial, final = 0.181407 9.09976e-12 Final line search alpha, max atom move = 1 9.09976e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75392 | 0.75392 | 0.75392 | 0.0 | 87.68 Neigh | 0.012706 | 0.012706 | 0.012706 | 0.0 | 1.48 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 2.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.11 Other | | 0.07029 | | | 8.17 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 21838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21838 -390.18792 -390.18792 145.86475 80.925721 28.9606 327.70793 -390.18792 0 21900 -390.19056 -390.19056 -5.528816 -14.581874 -6.3556439 4.3510701 -390.19056 0 22000 -390.19061 -390.19061 0.035803278 0.47992625 -0.51962478 0.14710836 -390.19061 0 22100 -390.19061 -390.19061 0.031128146 0.58499807 -0.4625563 -0.029057324 -390.19061 0 22200 -390.19061 -390.19061 0.077111768 -0.19081481 0.13973556 0.28241456 -390.19061 0 22300 -390.19061 -390.19061 -0.075363836 -0.045091616 -0.015868204 -0.16513169 -390.19061 0 22400 -390.19061 -390.19061 0.016482205 0.02661837 0.0085380178 0.014290226 -390.19061 0 22500 -390.19061 -390.19061 0.0012351974 0.023118952 -0.015015758 -0.0043976016 -390.19061 0 22600 -390.19061 -390.19061 -0.0017559509 0.0017463542 -0.00088302602 -0.0061311808 -390.19061 0 22628 -390.19061 -390.19061 -0.0021047255 0.0020792984 -0.0098646213 0.0014711465 -390.19061 0 Loop time of 0.762612 on 1 procs for 790 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.187920211 -390.190606637 -390.190606637 Force two-norm initial, final = 0.435901 1.59205e-05 Force max component initial, final = 0.390665 1.17624e-05 Final line search alpha, max atom move = 1 1.17624e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65098 | 0.65098 | 0.65098 | 0.0 | 85.36 Neigh | 0.03037 | 0.03037 | 0.03037 | 0.0 | 3.98 Comm | 0.020433 | 0.020433 | 0.020433 | 0.0 | 2.68 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.04 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.05973 | | | 7.83 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 75 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 : 22628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22628 -390.13564 -390.13564 242.72663 168.63638 60.284533 499.25898 -390.13564 0 22700 -390.14063 -390.14063 5.4391285 -7.5914584 1.8219068 22.086937 -390.14063 0 22800 -390.14071 -390.14071 -0.20184331 -0.15894527 -0.36373437 -0.082850299 -390.14071 0 22900 -390.14071 -390.14071 -0.26244484 0.26590802 -0.58399918 -0.46924335 -390.14071 0 23000 -390.14071 -390.14071 0.57732633 1.4538081 0.23295243 0.045218439 -390.14071 0 23100 -390.14071 -390.14071 0.059176136 0.069022352 0.058907662 0.049598395 -390.14071 0 23200 -390.14071 -390.14071 0.10928761 0.22180354 -0.021165467 0.12722477 -390.14071 0 23300 -390.14071 -390.14071 0.039700933 0.065136922 -0.016698773 0.070664651 -390.14071 0 23400 -390.14071 -390.14071 0.031933219 0.077693893 -0.0006942386 0.018800001 -390.14071 0 23500 -390.14071 -390.14071 0.022945626 0.040230294 0.013348898 0.015257686 -390.14071 0 23600 -390.14071 -390.14071 -0.0022884947 0.011949124 -0.013771577 -0.0050430313 -390.14071 0 23700 -390.14071 -390.14071 -0.0025978648 -0.023634927 0.028532314 -0.012690981 -390.14071 0 23800 -390.14071 -390.14071 -1.695739e-05 5.8155769e-05 -0.00013754488 2.8516941e-05 -390.14071 0 23900 -390.14071 -390.14071 -5.521218e-06 -6.2260869e-06 -5.5974672e-06 -4.7401001e-06 -390.14071 0 24000 -390.14071 -390.14071 2.3116355e-08 2.2648002e-08 9.7284339e-09 3.6972627e-08 -390.14071 0 24100 -390.14071 -390.14071 3.6423961e-08 5.2161203e-08 6.7582365e-09 5.0352443e-08 -390.14071 0 24178 -390.14071 -390.14071 1.167454e-09 4.950163e-10 1.0148908e-09 1.9924549e-09 -390.14071 0 Loop time of 1.46973 on 1 procs for 1550 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 = -390.135643633 -390.140710199 -390.140710199 Force two-norm initial, final = 0.664776 2.92576e-12 Force max component initial, final = 0.595341 2.37618e-12 Final line search alpha, max atom move = 1 2.37618e-12 Iterations, force evaluations = 1550 3100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2825 | 1.2825 | 1.2825 | 0.0 | 87.26 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 1.94 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 2.67 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.11 Other | | 0.1176 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 69 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 : 24178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24178 -390.09347 -390.09347 316.04874 234.88191 82.28098 630.98333 -390.09347 0 24200 -390.10006 -390.10006 94.840615 52.52997 137.63277 94.359104 -390.10006 0 24300 -390.10116 -390.10116 1.3452136 4.9644582 -1.4213773 0.49255979 -390.10116 0 24400 -390.10118 -390.10118 -0.94224664 -1.1437709 -0.13296431 -1.5500047 -390.10118 0 24500 -390.10118 -390.10118 -0.61780971 -0.34560576 -0.31054458 -1.1972788 -390.10118 0 24600 -390.10118 -390.10118 0.24243899 0.19121521 0.053795379 0.48230639 -390.10118 0 24700 -390.10118 -390.10118 0.12057906 0.18927253 0.17020725 0.0022573899 -390.10118 0 24800 -390.10118 -390.10118 0.074813969 0.11823175 0.017813467 0.088396692 -390.10118 0 24900 -390.10118 -390.10118 0.012654829 0.019062821 0.023663808 -0.004762142 -390.10118 0 25000 -390.10118 -390.10118 0.0057251943 -0.0092535069 0.013631573 0.012797516 -390.10118 0 25100 -390.10118 -390.10118 0.017627653 0.022673894 0.021261889 0.0089471758 -390.10118 0 25200 -390.10118 -390.10118 0.014627133 0.012537677 0.01195014 0.019393581 -390.10118 0 25300 -390.10118 -390.10118 -1.3694011e-05 4.3499696e-05 -3.7794807e-05 -4.6786922e-05 -390.10118 0 25400 -390.10118 -390.10118 3.0135839e-08 1.7406948e-06 3.3517909e-06 -5.0020783e-06 -390.10118 0 25500 -390.10118 -390.10118 -2.2201352e-08 1.854056e-08 -5.1002929e-08 -3.4141686e-08 -390.10118 0 25600 -390.10118 -390.10118 -1.8913693e-09 -1.5747272e-09 -3.6430987e-10 -3.7350709e-09 -390.10118 0 25673 -390.10118 -390.10118 2.413782e-10 2.0504019e-09 -1.0631748e-09 -2.6309245e-10 -390.10118 0 Loop time of 1.40107 on 1 procs for 1495 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.093466685 -390.101179331 -390.101179331 Force two-norm initial, final = 0.839763 3.64661e-12 Force max component initial, final = 0.752789 2.44771e-12 Final line search alpha, max atom move = 1 2.44771e-12 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 87.08 Neigh | 0.035047 | 0.035047 | 0.035047 | 0.0 | 2.50 Comm | 0.036235 | 0.036235 | 0.036235 | 0.0 | 2.59 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.11 Other | | 0.108 | | | 7.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 80 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 : 25673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25673 -390.07097 -390.07097 346.07851 279.12195 79.582258 679.53134 -390.07097 0 25700 -390.07826 -390.07826 -39.379822 -149.30942 129.80881 -98.638859 -390.07826 0 25800 -390.0796 -390.0796 -21.443139 -21.734371 -23.55399 -19.041056 -390.0796 0 25900 -390.07963 -390.07963 0.86684275 0.055387505 2.055563 0.48957774 -390.07963 0 26000 -390.07963 -390.07963 0.96604722 1.9199812 0.90349764 0.07466287 -390.07963 0 26100 -390.07963 -390.07963 -0.0081013339 -0.82548312 0.95389466 -0.15271554 -390.07963 0 26200 -390.07963 -390.07963 0.012615346 -0.17565504 0.24697486 -0.033473787 -390.07963 0 26300 -390.07963 -390.07963 0.026963811 -0.026193824 0.076586218 0.030499038 -390.07963 0 26400 -390.07963 -390.07963 -0.0089914409 0.1098386 -0.017131667 -0.11968125 -390.07963 0 26500 -390.07963 -390.07963 -0.00068059959 -0.0043435327 0.0014549928 0.00084674107 -390.07963 0 26600 -390.07963 -390.07963 -0.0019616286 0.0011486262 -0.0076199478 0.00058643567 -390.07963 0 26700 -390.07963 -390.07963 -0.00014300819 -0.001026468 0.00039586133 0.0002015821 -390.07963 0 26800 -390.07963 -390.07963 5.4766098e-06 4.6148464e-06 4.4190861e-06 7.3958969e-06 -390.07963 0 26900 -390.07963 -390.07963 6.6807091e-09 4.1282849e-08 -1.9642704e-08 -1.5980176e-09 -390.07963 0 26940 -390.07963 -390.07963 9.3599283e-10 -1.1952889e-09 8.5566953e-10 3.1475978e-09 -390.07963 0 Loop time of 1.23453 on 1 procs for 1267 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.070971096 -390.079628004 -390.079628004 Force two-norm initial, final = 0.907587 4.67307e-12 Force max component initial, final = 0.811299 3.75857e-12 Final line search alpha, max atom move = 1 3.75857e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 86.12 Neigh | 0.042058 | 0.042058 | 0.042058 | 0.0 | 3.41 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 2.61 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.10 Other | | 0.09552 | | | 7.74 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: 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 = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26940 -390.06858 -390.06858 285.99075 251.33415 44.789187 561.8489 -390.06858 0 27000 -390.07386 -390.07386 13.061761 6.2495714 36.148572 -3.2128595 -390.07386 0 27100 -390.07409 -390.07409 3.5434165 2.9886537 1.3887785 6.2528171 -390.07409 0 27200 -390.0741 -390.0741 0.175785 0.46797376 0.24203882 -0.18265758 -390.0741 0 27300 -390.0741 -390.0741 -0.0098703458 -0.0017613553 -0.017235434 -0.010614248 -390.0741 0 27400 -390.0741 -390.0741 0.00044165174 -0.0012100805 0.00040971317 0.0021253225 -390.0741 0 27500 -390.0741 -390.0741 0.00019056793 0.00032161648 -0.00019416341 0.00044425072 -390.0741 0 27561 -390.0741 -390.0741 -7.6355777e-06 -2.8846797e-05 3.1984715e-06 2.7415926e-06 -390.0741 0 Loop time of 0.624104 on 1 procs for 621 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 = -390.068584259 -390.074103525 -390.074103525 Force two-norm initial, final = 0.756037 6.73515e-08 Force max component initial, final = 0.671369 3.44851e-08 Final line search alpha, max atom move = 1 3.44851e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51373 | 0.51373 | 0.51373 | 0.0 | 82.31 Neigh | 0.044648 | 0.044648 | 0.044648 | 0.0 | 7.15 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 2.82 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.13 Other | | 0.04722 | | | 7.57 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: 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 = 108 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 : 27561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27561 -390.07347 -390.07347 175.19206 168.72805 -0.8349712 357.68309 -390.07347 0 27600 -390.07546 -390.07546 -8.2151564 -8.4197823 -12.946662 -3.2790249 -390.07546 0 27700 -390.07561 -390.07561 6.0780277 8.0460227 8.4591384 1.7289222 -390.07561 0 27800 -390.07561 -390.07561 -0.27900761 -0.89879953 0.012119953 0.049656735 -390.07561 0 27900 -390.07562 -390.07562 -0.20945948 -0.15651546 -0.29413534 -0.17772766 -390.07562 0 28000 -390.07562 -390.07562 0.0041165217 0.0017936033 0.0059522333 0.0046037286 -390.07562 0 28100 -390.07562 -390.07562 0.0026368073 0.0080037409 0.0019874374 -0.0020807564 -390.07562 0 28200 -390.07562 -390.07562 9.050097e-05 -0.00011903364 0.00051044651 -0.00011990996 -390.07562 0 28273 -390.07562 -390.07562 8.9527561e-08 8.0897842e-08 1.7278702e-07 1.4897818e-08 -390.07562 0 Loop time of 0.684132 on 1 procs for 712 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 = -390.073468438 -390.075615128 -390.075615128 Force two-norm initial, final = 0.484737 7.80853e-09 Force max component initial, final = 0.427687 1.98622e-09 Final line search alpha, max atom move = 1 1.98622e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57928 | 0.57928 | 0.57928 | 0.0 | 84.67 Neigh | 0.031685 | 0.031685 | 0.031685 | 0.0 | 4.63 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 2.76 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.05341 | | | 7.81 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: 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 = 81 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 : 28273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28273 -390.07739 -390.07739 77.979992 93.615294 -34.842256 175.16694 -390.07739 0 28300 -390.07784 -390.07784 2.6454434 -27.541487 -3.256397 38.734214 -390.07784 0 28400 -390.07789 -390.07789 0.17977554 0.81507755 -0.56270025 0.28694932 -390.07789 0 28500 -390.07789 -390.07789 -0.25708976 -0.32144511 -0.37312678 -0.076697399 -390.07789 0 28600 -390.07789 -390.07789 -0.0070994048 -0.014938376 -0.0066075245 0.00024768639 -390.07789 0 28700 -390.07789 -390.07789 0.00026802459 0.00048479214 -0.0028542268 0.0031735084 -390.07789 0 28800 -390.07789 -390.07789 1.1620243e-05 0.00017439522 -2.1128429e-05 -0.00011840606 -390.07789 0 28851 -390.07789 -390.07789 -4.3508211e-06 -7.6444316e-05 2.7720858e-05 3.5670994e-05 -390.07789 0 Loop time of 0.576244 on 1 procs for 578 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 = -390.077389532 -390.077891876 -390.077891876 Force two-norm initial, final = 0.246754 1.28674e-07 Force max component initial, final = 0.209529 9.14462e-08 Final line search alpha, max atom move = 1 9.14462e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49264 | 0.49264 | 0.49264 | 0.0 | 85.49 Neigh | 0.021338 | 0.021338 | 0.021338 | 0.0 | 3.70 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 2.67 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.11 Other | | 0.04615 | | | 8.01 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: 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 = 50 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 : 28851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28851 -390.07824 -390.07824 8.704596 54.824692 -49.666815 20.955911 -390.07824 0 28900 -390.07825 -390.07825 0.24699409 -0.04751925 0.42562113 0.3628804 -390.07825 0 29000 -390.07825 -390.07825 0.16431659 0.12908996 0.11801931 0.24584051 -390.07825 0 29100 -390.07825 -390.07825 0.0070886866 -0.0028605846 0.034456701 -0.010330057 -390.07825 0 29200 -390.07825 -390.07825 -0.003210633 -0.0023900913 0.0084349327 -0.01567674 -390.07825 0 29300 -390.07825 -390.07825 -0.00045271541 -0.00044006966 -0.00046408461 -0.00045399195 -390.07825 0 29400 -390.07825 -390.07825 -9.3975777e-05 -9.9838502e-05 -8.1260676e-05 -0.00010082815 -390.07825 0 29500 -390.07825 -390.07825 -6.9491883e-07 -4.7523245e-07 -6.5491541e-07 -9.5460864e-07 -390.07825 0 29521 -390.07825 -390.07825 -2.1187692e-06 -3.0549645e-06 -2.4478181e-06 -8.5352509e-07 -390.07825 0 Loop time of 0.626844 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.078237081 -390.078249321 -390.078249321 Force two-norm initial, final = 0.0921955 4.80428e-09 Force max component initial, final = 0.0655906 3.65464e-09 Final line search alpha, max atom move = 1 3.65464e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55611 | 0.55611 | 0.55611 | 0.0 | 88.72 Neigh | 0.0017452 | 0.0017452 | 0.0017452 | 0.0 | 0.28 Comm | 0.015983 | 0.015983 | 0.015983 | 0.0 | 2.55 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.0522 | | | 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: 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 = 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 : 29521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29521 -390.07607 -390.07607 -56.027711 19.795055 -59.901333 -127.97686 -390.07607 0 29600 -390.07632 -390.07632 -4.7236512 1.5920373 -8.9175399 -6.8454511 -390.07632 0 29700 -390.07634 -390.07634 0.075045983 0.0068419931 0.22589017 -0.0075942166 -390.07634 0 29800 -390.07634 -390.07634 -0.0079511569 0.10901818 -0.089374317 -0.043497336 -390.07634 0 29900 -390.07634 -390.07634 0.019908453 0.031337783 -0.020129062 0.048516637 -390.07634 0 30000 -390.07634 -390.07634 0.06713456 0.045672307 0.09503268 0.060698692 -390.07634 0 30100 -390.07634 -390.07634 0.0050432427 0.022836009 -4.5793208e-05 -0.0076604874 -390.07634 0 30200 -390.07634 -390.07634 0.0053449997 0.002102303 0.0093495734 0.0045831226 -390.07634 0 30300 -390.07634 -390.07634 -1.6795406e-05 -1.7706941e-05 -1.6975912e-05 -1.5703364e-05 -390.07634 0 30400 -390.07634 -390.07634 6.7401857e-07 3.7504555e-07 1.0651479e-06 5.8186231e-07 -390.07634 0 30500 -390.07634 -390.07634 2.855788e-08 2.9737846e-08 1.3493377e-08 4.2442418e-08 -390.07634 0 30600 -390.07634 -390.07634 4.4463625e-10 -1.5456815e-09 1.8214701e-09 1.0581202e-09 -390.07634 0 30636 -390.07634 -390.07634 -2.6588209e-09 -1.7770438e-09 -2.5628318e-09 -3.6365871e-09 -390.07634 0 Loop time of 1.02626 on 1 procs for 1115 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076066343 -390.076335182 -390.076335182 Force two-norm initial, final = 0.174616 5.82953e-12 Force max component initial, final = 0.153111 4.3508e-12 Final line search alpha, max atom move = 1 4.3508e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89846 | 0.89846 | 0.89846 | 0.0 | 87.55 Neigh | 0.014636 | 0.014636 | 0.014636 | 0.0 | 1.43 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 2.73 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.11 Other | | 0.08375 | | | 8.16 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: 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 = 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 : 30636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30636 -390.07262 -390.07262 -145.7948 -55.597796 -84.312405 -297.47421 -390.07262 0 30700 -390.07408 -390.07408 -28.178221 -40.300351 -9.8770906 -34.35722 -390.07408 0 30800 -390.07414 -390.07414 -0.2759193 -0.99981996 0.073410368 0.098651696 -390.07414 0 30900 -390.07414 -390.07414 0.33052255 0.2080819 0.49181968 0.29166606 -390.07414 0 31000 -390.07414 -390.07414 -3.4955176e-05 -0.0037924688 0.0030842445 0.00060335875 -390.07414 0 31100 -390.07414 -390.07414 -0.0001163841 0.00023241371 -0.00034702884 -0.00023453716 -390.07414 0 31200 -390.07414 -390.07414 -2.8434344e-08 -1.4765827e-06 -6.7135921e-07 2.0626389e-06 -390.07414 0 31242 -390.07414 -390.07414 -7.9798059e-07 1.4046703e-06 -1.4329548e-06 -2.3656573e-06 -390.07414 0 Loop time of 0.582677 on 1 procs for 606 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 = -390.072619914 -390.074139664 -390.074139664 Force two-norm initial, final = 0.385046 3.80328e-09 Force max component initial, final = 0.355851 2.82983e-09 Final line search alpha, max atom move = 1 2.82983e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4973 | 0.4973 | 0.4973 | 0.0 | 85.35 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 3.85 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 2.73 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.11 Other | | 0.04626 | | | 7.94 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 59 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 : 31242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31242 -390.07294 -390.07294 -252.86743 -148.24392 -119.93082 -490.42755 -390.07294 0 31300 -390.07713 -390.07713 -105.25389 -127.17149 -31.917641 -156.67254 -390.07713 0 31400 -390.07736 -390.07736 -0.30564853 -0.56415792 -0.46794444 0.11515676 -390.07736 0 31500 -390.07737 -390.07737 -0.71624399 -0.78659976 -0.85744827 -0.50468395 -390.07737 0 31600 -390.07737 -390.07737 -0.0089989613 -0.061164664 -0.030464689 0.06463247 -390.07737 0 31700 -390.07737 -390.07737 -0.0058085219 -0.0057802223 -0.0060315155 -0.0056138278 -390.07737 0 31800 -390.07737 -390.07737 -8.4074358e-06 2.5969281e-06 2.1435049e-05 -4.9254284e-05 -390.07737 0 31900 -390.07737 -390.07737 -7.5448605e-08 -6.0609169e-06 3.1527413e-06 2.6818297e-06 -390.07737 0 32000 -390.07737 -390.07737 -1.7875742e-08 -2.7388629e-08 -1.4239792e-08 -1.1998805e-08 -390.07737 0 32100 -390.07737 -390.07737 9.7621672e-10 -1.1398232e-09 6.1663163e-10 3.4518417e-09 -390.07737 0 Loop time of 0.845743 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072936553 -390.077369163 -390.077369163 Force two-norm initial, final = 0.643707 4.53998e-12 Force max component initial, final = 0.586474 4.12753e-12 Final line search alpha, max atom move = 1 4.12753e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70727 | 0.70727 | 0.70727 | 0.0 | 83.63 Neigh | 0.048356 | 0.048356 | 0.048356 | 0.0 | 5.72 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 2.92 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.06443 | | | 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: 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 = 117 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32100 -390.08738 -390.08738 -362.70352 -232.5135 -160.09138 -695.50569 -390.08738 0 32200 -390.09626 -390.09626 37.754716 28.054904 6.6786451 78.530599 -390.09626 0 32300 -390.09639 -390.09639 2.9429841 5.5181713 1.7848703 1.5259107 -390.09639 0 32400 -390.09639 -390.09639 0.38584234 0.78074079 1.1420065 -0.76522023 -390.09639 0 32500 -390.09639 -390.09639 0.60761835 0.9928809 1.1914237 -0.36144961 -390.09639 0 32600 -390.09639 -390.09639 0.034005991 0.022993196 0.036778225 0.042246552 -390.09639 0 32700 -390.09639 -390.09639 0.001771942 -0.010798459 -0.02087193 0.036986215 -390.09639 0 32767 -390.09639 -390.09639 7.4490803e-06 6.5882454e-05 -0.0011451889 0.0011016537 -390.09639 0 Loop time of 0.626449 on 1 procs for 667 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.087379362 -390.096388285 -390.096388285 Force two-norm initial, final = 0.916814 1.91244e-06 Force max component initial, final = 0.831198 1.36738e-06 Final line search alpha, max atom move = 1 1.36738e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51993 | 0.51993 | 0.51993 | 0.0 | 83.00 Neigh | 0.042408 | 0.042408 | 0.042408 | 0.0 | 6.77 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 2.93 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.04501 | | | 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: 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 = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32767 -390.1284 -390.1284 -430.73997 -276.87505 -180.40632 -834.93853 -390.1284 0 32800 -390.1382 -390.1382 -55.676376 74.719652 -60.149746 -181.59904 -390.1382 0 32900 -390.13941 -390.13941 -80.320375 -39.205589 -116.83761 -84.917924 -390.13941 0 33000 -390.13947 -390.13947 -0.27548757 -0.20521988 -0.15266962 -0.46857321 -390.13947 0 33100 -390.13947 -390.13947 2.3567005 0.89371777 3.3957069 2.7806768 -390.13947 0 33200 -390.13947 -390.13947 -0.28700437 -0.12564356 -0.24355286 -0.4918167 -390.13947 0 33300 -390.13947 -390.13947 -0.10586899 -0.19473696 -0.10980012 -0.013069889 -390.13947 0 33400 -390.13947 -390.13947 -0.021554482 -0.0070734987 -0.016266874 -0.041323073 -390.13947 0 33500 -390.13947 -390.13947 -0.0028784707 0.0074580272 0.071352719 -0.087446158 -390.13947 0 33600 -390.13947 -390.13947 -0.00012670867 0.00014585425 2.0285476e-05 -0.00054626573 -390.13947 0 33700 -390.13947 -390.13947 3.1718586e-06 -2.6697913e-06 1.3763494e-05 -1.578127e-06 -390.13947 0 33800 -390.13947 -390.13947 3.8786095e-06 7.3209788e-06 3.0512523e-06 1.2635974e-06 -390.13947 0 33900 -390.13947 -390.13947 -1.5140405e-08 -6.2991719e-08 6.8104509e-10 1.6889458e-08 -390.13947 0 34000 -390.13947 -390.13947 -4.4812523e-10 1.4336257e-09 7.0805369e-10 -3.4860551e-09 -390.13947 0 34011 -390.13947 -390.13947 -5.6953804e-10 -2.0361244e-09 1.5520222e-12 3.2595829e-10 -390.13947 0 Loop time of 1.17642 on 1 procs for 1244 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 = -390.12839616 -390.139472365 -390.139472365 Force two-norm initial, final = 1.09626 2.69396e-12 Force max component initial, final = 0.996917 2.42921e-12 Final line search alpha, max atom move = 1 2.42921e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 85.24 Neigh | 0.048043 | 0.048043 | 0.048043 | 0.0 | 4.08 Comm | 0.033532 | 0.033532 | 0.033532 | 0.0 | 2.85 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.10 Other | | 0.09056 | | | 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: 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 = 108 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 : 34011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34011 -390.19384 -390.19384 -396.99219 -249.8229 -146.96652 -794.18714 -390.19384 0 34100 -390.20192 -390.20192 -50.095437 -28.006421 -76.297455 -45.982434 -390.20192 0 34200 -390.20208 -390.20208 1.2283266 -18.750202 1.4009171 21.034265 -390.20208 0 34300 -390.20209 -390.20209 0.68906577 0.50781732 1.1157446 0.44363536 -390.20209 0 34400 -390.20209 -390.20209 0.081168536 0.089332478 0.094284731 0.059888399 -390.20209 0 34500 -390.20209 -390.20209 -0.11112225 -0.10458987 -0.12422681 -0.10455009 -390.20209 0 34600 -390.20209 -390.20209 0.00060032918 0.00080222495 0.00064650051 0.00035226208 -390.20209 0 34656 -390.20209 -390.20209 -5.0557817e-06 -3.0903855e-05 4.1425511e-05 -2.5689002e-05 -390.20209 0 Loop time of 0.623087 on 1 procs for 645 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.193843007 -390.202085961 -390.202085961 Force two-norm initial, final = 1.03417 1.40852e-07 Force max component initial, final = 0.947374 4.93821e-08 Final line search alpha, max atom move = 1 4.93821e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51685 | 0.51685 | 0.51685 | 0.0 | 82.95 Neigh | 0.040218 | 0.040218 | 0.040218 | 0.0 | 6.45 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.84 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.11 Other | | 0.04751 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 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 = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34656 -390.26796 -390.26796 -306.62869 -180.53459 -89.602569 -649.74892 -390.26796 0 34700 -390.27265 -390.27265 -7.3906375 5.2097941 -21.398222 -5.983484 -390.27265 0 34800 -390.27283 -390.27283 2.7505072 4.2508792 -2.511787 6.5124295 -390.27283 0 34900 -390.27284 -390.27284 -0.9445965 0.26522855 -1.0237317 -2.0752864 -390.27284 0 35000 -390.27284 -390.27284 -0.56379055 0.13936336 -1.1019233 -0.7288117 -390.27284 0 35100 -390.27284 -390.27284 -0.072858513 0.00010516058 -0.036945688 -0.18173501 -390.27284 0 35200 -390.27284 -390.27284 -0.010345657 -0.012620363 -0.0029934278 -0.015423182 -390.27284 0 35300 -390.27284 -390.27284 -0.0025870902 -0.0051763634 -0.0028459006 0.00026099338 -390.27284 0 35400 -390.27284 -390.27284 -0.00048441688 -0.00065906233 -0.00050875702 -0.00028543131 -390.27284 0 35500 -390.27284 -390.27284 -0.00028543944 -0.0011218254 0.00063811849 -0.00037261135 -390.27284 0 35600 -390.27284 -390.27284 -3.3949509e-06 4.7015536e-06 -3.1934977e-06 -1.1692909e-05 -390.27284 0 35700 -390.27284 -390.27284 -1.0247957e-06 -6.5972496e-07 -6.9736453e-06 4.5589832e-06 -390.27284 0 35800 -390.27284 -390.27284 1.0240086e-07 2.3476296e-08 1.3156654e-07 1.5215973e-07 -390.27284 0 35900 -390.27284 -390.27284 -5.0491928e-09 -4.1903471e-09 -9.4297637e-09 -1.5274676e-09 -390.27284 0 35952 -390.27284 -390.27284 5.1759948e-09 7.4285288e-09 3.4827251e-09 4.6167306e-09 -390.27284 0 Loop time of 1.25293 on 1 procs for 1296 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267957586 -390.272843208 -390.272843208 Force two-norm initial, final = 0.83466 1.16707e-11 Force max component initial, final = 0.774545 8.85185e-12 Final line search alpha, max atom move = 1 8.85185e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 86.22 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 2.82 Comm | 0.033782 | 0.033782 | 0.033782 | 0.0 | 2.70 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.11 Other | | 0.102 | | | 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: 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 = 87 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 : 35952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35952 -390.3391 -390.3391 -198.61333 -78.874799 -38.159417 -478.80579 -390.3391 0 36000 -390.3416 -390.3416 21.603861 28.66923 27.255321 8.8870327 -390.3416 0 36100 -390.34168 -390.34168 -1.7845713 -1.7978216 -1.6854028 -1.8704894 -390.34168 0 36200 -390.34169 -390.34169 0.034288459 -0.10246657 0.058485479 0.14684647 -390.34169 0 36300 -390.34169 -390.34169 0.042595053 -0.099451334 0.14217899 0.085057502 -390.34169 0 36400 -390.34169 -390.34169 -0.11173715 -0.10933983 -0.10211722 -0.1237544 -390.34169 0 36500 -390.34169 -390.34169 -0.022756929 -0.045113285 0.0016454754 -0.024802977 -390.34169 0 36600 -390.34169 -390.34169 -0.10183499 -0.20707456 -0.0051712313 -0.093259177 -390.34169 0 36649 -390.34169 -390.34169 0.043571632 0.0085209125 0.081881586 0.040312397 -390.34169 0 Loop time of 0.626402 on 1 procs for 697 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33910458 -390.341687577 -390.341687577 Force two-norm initial, final = 0.599669 0.000133095 Force max component initial, final = 0.570517 9.75355e-05 Final line search alpha, max atom move = 1 9.75355e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54008 | 0.54008 | 0.54008 | 0.0 | 86.22 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.04 Comm | 0.016877 | 0.016877 | 0.016877 | 0.0 | 2.69 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.04946 | | | 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: 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 = 50 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 : 36649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36649 -390.40079 -390.40079 -99.070951 53.080025 -12.944909 -337.34797 -390.40079 0 36700 -390.40214 -390.40214 6.1517553 2.2718688 9.6610676 6.5223295 -390.40214 0 36800 -390.40219 -390.40219 -0.33657972 -2.1569103 -0.18764802 1.3348191 -390.40219 0 36900 -390.40219 -390.40219 0.1304182 -0.0027146145 0.058700468 0.33526875 -390.40219 0 37000 -390.40219 -390.40219 0.037893753 0.065087786 0.031617975 0.016975498 -390.40219 0 37100 -390.40219 -390.40219 -0.0058067709 -0.013783487 0.0097876328 -0.013424459 -390.40219 0 37200 -390.40219 -390.40219 -0.00012378161 0.00017520365 -0.00016363876 -0.00038290972 -390.40219 0 37300 -390.40219 -390.40219 -3.2656386e-06 -4.2037819e-06 -3.3026667e-06 -2.2904672e-06 -390.40219 0 37368 -390.40219 -390.40219 -1.4592813e-08 -6.9989605e-08 -8.2830308e-08 1.0904147e-07 -390.40219 0 Loop time of 0.672347 on 1 procs for 719 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400786841 -390.402187304 -390.402187304 Force two-norm initial, final = 0.422322 8.73915e-10 Force max component initial, final = 0.40186 1.6841e-10 Final line search alpha, max atom move = 1 1.6841e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 85.63 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 3.32 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.76 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.11 Other | | 0.05485 | | | 8.16 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: 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 = 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 : 37368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37368 -390.45171 -390.45171 -100.6081 60.407384 -28.884203 -333.34749 -390.45171 0 37400 -390.45329 -390.45329 -26.885111 -28.870794 -25.474096 -26.310443 -390.45329 0 37500 -390.45341 -390.45341 0.049129786 0.022119082 0.39829293 -0.27302266 -390.45341 0 37600 -390.45341 -390.45341 -1.3376652 -1.1084193 -1.4929368 -1.4116395 -390.45341 0 37700 -390.45341 -390.45341 0.081392081 0.15939882 0.08015765 0.0046197753 -390.45341 0 37800 -390.45341 -390.45341 0.010404823 0.066325864 0.00099150396 -0.036102898 -390.45341 0 37900 -390.45341 -390.45341 0.00053743003 0.0015930722 0.00064249351 -0.00062327559 -390.45341 0 38000 -390.45341 -390.45341 0.00090778469 0.0029637183 -0.00065568431 0.00041532003 -390.45341 0 38100 -390.45341 -390.45341 -0.00095100486 -0.00091367007 -0.00096473743 -0.00097460707 -390.45341 0 38144 -390.45341 -390.45341 -2.1579879e-07 -2.6496402e-07 -1.0764202e-07 -2.7479033e-07 -390.45341 0 Loop time of 0.715272 on 1 procs for 776 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451708943 -390.453409459 -390.453409459 Force two-norm initial, final = 0.420975 2.04519e-09 Force max component initial, final = 0.397043 4.81138e-10 Final line search alpha, max atom move = 1 4.81138e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61288 | 0.61288 | 0.61288 | 0.0 | 85.68 Neigh | 0.023542 | 0.023542 | 0.023542 | 0.0 | 3.29 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 2.75 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.05822 | | | 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: 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 = 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 : 38144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38144 -390.4988 -390.4988 -249.81591 -90.559211 -104.14017 -554.74833 -390.4988 0 38200 -390.50622 -390.50622 -5.2087822 -26.790008 3.1150845 8.0485766 -390.50622 0 38300 -390.50652 -390.50652 2.749102 7.4657498 -5.1197806 5.9013367 -390.50652 0 38400 -390.50653 -390.50653 0.040457128 -0.021706704 0.098824375 0.044253713 -390.50653 0 38500 -390.50654 -390.50654 -0.11031593 0.30268678 -0.16400733 -0.46962722 -390.50654 0 38600 -390.50654 -390.50654 -0.044422649 -0.012599757 0.0027661449 -0.12343433 -390.50654 0 38700 -390.50654 -390.50654 0.015892511 0.0046386219 0.0052687213 0.037770191 -390.50654 0 38800 -390.50654 -390.50654 7.5889853e-05 0.0010778725 0.0012793413 -0.0021295443 -390.50654 0 38900 -390.50654 -390.50654 -4.3663247e-07 -4.3010919e-07 -7.764794e-07 -1.033088e-07 -390.50654 0 39000 -390.50654 -390.50654 3.8993715e-08 5.2148598e-08 4.2243204e-08 2.2589343e-08 -390.50654 0 39100 -390.50654 -390.50654 -2.2327861e-09 -2.1478056e-09 -2.3180646e-09 -2.2324881e-09 -390.50654 0 39170 -390.50654 -390.50654 1.4612335e-09 2.2531091e-09 2.6464383e-09 -5.1584702e-10 -390.50654 0 Loop time of 0.987248 on 1 procs for 1026 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498802693 -390.506535327 -390.506535327 Force two-norm initial, final = 0.706952 4.36468e-12 Force max component initial, final = 0.660632 3.14939e-12 Final line search alpha, max atom move = 1 3.14939e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83405 | 0.83405 | 0.83405 | 0.0 | 84.48 Neigh | 0.046848 | 0.046848 | 0.046848 | 0.0 | 4.75 Comm | 0.028101 | 0.028101 | 0.028101 | 0.0 | 2.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.11 Other | | 0.07704 | | | 7.80 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: 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 = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39170 -390.56893 -390.56893 -403.43406 -196.04275 -181.45322 -832.80621 -390.56893 0 39200 -390.58244 -390.58244 158.81084 171.03528 168.50751 136.88972 -390.58244 0 39300 -390.58402 -390.58402 -0.19563232 -0.50071221 1.1135524 -1.1997372 -390.58402 0 39400 -390.58403 -390.58403 -0.080658663 -0.062270757 -0.17944241 -0.00026282488 -390.58403 0 39500 -390.58403 -390.58403 0.69504129 0.93661481 0.51942116 0.62908791 -390.58403 0 39600 -390.58403 -390.58403 0.023690731 0.24430154 0.098492349 -0.2717217 -390.58403 0 39700 -390.58403 -390.58403 -0.10254313 -0.074940415 -0.10676637 -0.12592262 -390.58403 0 39800 -390.58403 -390.58403 -0.0037496068 0.025509539 -0.019032929 -0.01772543 -390.58403 0 39900 -390.58403 -390.58403 1.4726472e-05 -0.00031471517 0.00045065868 -9.1764098e-05 -390.58403 0 40000 -390.58403 -390.58403 2.835269e-08 -1.9384973e-08 -3.3900977e-07 4.4345281e-07 -390.58403 0 40100 -390.58403 -390.58403 2.1674682e-09 2.0127856e-09 1.999979e-09 2.48964e-09 -390.58403 0 40200 -390.58403 -390.58403 2.4831089e-08 4.618578e-08 3.6242706e-09 2.4683215e-08 -390.58403 0 40223 -390.58403 -390.58403 -2.2388211e-09 2.2704112e-09 -6.7521233e-09 -2.2347511e-09 -390.58403 0 Loop time of 1.01965 on 1 procs for 1053 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 = -390.568927439 -390.584032112 -390.584032112 Force two-norm initial, final = 1.07807 9.15104e-12 Force max component initial, final = 0.991074 8.02856e-12 Final line search alpha, max atom move = 1 8.02856e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86246 | 0.86246 | 0.86246 | 0.0 | 84.58 Neigh | 0.048235 | 0.048235 | 0.048235 | 0.0 | 4.73 Comm | 0.028027 | 0.028027 | 0.028027 | 0.0 | 2.75 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.11 Other | | 0.07962 | | | 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: 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 = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40223 -390.65932 -390.65932 -304.38113 -149.11403 -111.03534 -652.99403 -390.65932 0 40300 -390.66509 -390.66509 0.83280413 -2.3375824 1.1150642 3.7209306 -390.66509 0 40400 -390.66517 -390.66517 -3.2660444 -2.8862554 -1.64486 -5.2670179 -390.66517 0 40500 -390.66518 -390.66518 -0.2711083 -0.50144221 -0.23769254 -0.074190145 -390.66518 0 40600 -390.66518 -390.66518 0.012700665 -0.00030127625 0.026958696 0.011444575 -390.66518 0 40700 -390.66518 -390.66518 0.025458518 0.07725165 0.0080065555 -0.0088826511 -390.66518 0 40800 -390.66518 -390.66518 0.0016342643 0.0016693668 0.0036267168 -0.00039329061 -390.66518 0 40900 -390.66518 -390.66518 0.00051294856 0.0004290501 0.00026006006 0.00084973552 -390.66518 0 41000 -390.66518 -390.66518 3.6661988e-06 4.6353599e-06 2.9146804e-06 3.4485561e-06 -390.66518 0 41100 -390.66518 -390.66518 -1.357632e-07 -1.0907441e-07 -2.6167847e-07 -3.6536702e-08 -390.66518 0 41200 -390.66518 -390.66518 5.153861e-10 6.0645816e-10 1.6027712e-10 7.7942301e-10 -390.66518 0 41290 -390.66518 -390.66518 5.0809181e-10 7.5765344e-10 8.3123139e-10 -6.4609404e-11 -390.66518 0 Loop time of 0.968693 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.659316078 -390.665179522 -390.665179522 Force two-norm initial, final = 0.833832 1.66761e-12 Force max component initial, final = 0.776427 9.87862e-13 Final line search alpha, max atom move = 1 9.87862e-13 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83225 | 0.83225 | 0.83225 | 0.0 | 85.91 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 3.46 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 2.68 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.10 Other | | 0.07583 | | | 7.83 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: 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41290 -390.7253 -390.7253 -225.7238 -168.45117 -59.487492 -449.23274 -390.7253 0 41300 -390.72682 -390.72682 121.01307 -68.246944 106.93544 324.35073 -390.72682 0 41400 -390.72744 -390.72744 -5.075968 -1.8208304 -7.7625504 -5.6445231 -390.72744 0 41500 -390.72746 -390.72746 2.2294694 3.7671698 2.0400271 0.8812113 -390.72746 0 41600 -390.72746 -390.72746 0.91405454 0.38562728 0.3388539 2.0176825 -390.72746 0 41700 -390.72746 -390.72746 -0.60098075 -0.90732972 -0.29420818 -0.60140434 -390.72746 0 41800 -390.72746 -390.72746 -0.41700974 -0.74385985 -0.18181938 -0.32534998 -390.72746 0 41900 -390.72746 -390.72746 -0.32907985 -0.68423441 0.0083135703 -0.31131871 -390.72746 0 42000 -390.72746 -390.72746 -0.093657823 -0.1846126 -0.048054818 -0.048306052 -390.72746 0 42100 -390.72746 -390.72746 -0.0094126324 -0.014754354 -0.011482756 -0.0020007871 -390.72746 0 42200 -390.72746 -390.72746 0.00039596824 0.003318341 -0.0035706879 0.0014402516 -390.72746 0 42300 -390.72746 -390.72746 5.9099136e-05 0.00038905173 -4.2340211e-05 -0.00016941411 -390.72746 0 42400 -390.72746 -390.72746 1.3164663e-06 9.0090435e-07 3.424895e-07 2.7060049e-06 -390.72746 0 42500 -390.72746 -390.72746 9.0275788e-09 1.1052228e-08 7.8804838e-09 8.150025e-09 -390.72746 0 42600 -390.72746 -390.72746 2.5480324e-09 1.1720385e-10 6.3818255e-09 1.1450679e-09 -390.72746 0 42672 -390.72746 -390.72746 -1.0020176e-09 -3.7885649e-10 6.9221405e-10 -3.3194102e-09 -390.72746 0 Loop time of 1.21151 on 1 procs for 1382 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.725304248 -390.727464354 -390.727464354 Force two-norm initial, final = 0.589012 4.24164e-12 Force max component initial, final = 0.533919 3.94571e-12 Final line search alpha, max atom move = 1 3.94571e-12 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 86.61 Neigh | 0.032098 | 0.032098 | 0.032098 | 0.0 | 2.65 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 2.68 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.11 Other | | 0.096 | | | 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: 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 = 88 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 : 42672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42672 -390.76272 -390.76272 -149.02545 -154.91433 -20.68768 -271.47432 -390.76272 0 42700 -390.76324 -390.76324 -7.3155016 2.1374639 -0.141551 -23.942418 -390.76324 0 42800 -390.76337 -390.76337 3.7711127 2.7619819 5.599859 2.9514973 -390.76337 0 42900 -390.76337 -390.76337 0.3095736 0.89427245 -0.30603173 0.34048007 -390.76337 0 43000 -390.76337 -390.76337 0.55674881 1.3841506 -0.59017997 0.87627585 -390.76337 0 43100 -390.76337 -390.76337 -0.037562367 -0.035197363 -0.037823001 -0.039666736 -390.76337 0 43200 -390.76337 -390.76337 -0.099071225 -0.036247818 -0.23172135 -0.029244511 -390.76337 0 43300 -390.76337 -390.76337 -0.0020400439 -0.0016095487 -0.003158027 -0.0013525561 -390.76337 0 43400 -390.76337 -390.76337 -7.0373349e-05 0.00051717689 1.5286676e-05 -0.00074358361 -390.76337 0 43481 -390.76337 -390.76337 7.8555695e-05 0.0002125097 -4.3803925e-05 6.6961311e-05 -390.76337 0 Loop time of 0.694458 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.762724552 -390.76336782 -390.76336782 Force two-norm initial, final = 0.377904 3.28773e-07 Force max component initial, final = 0.322558 2.52469e-07 Final line search alpha, max atom move = 1 2.52469e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60109 | 0.60109 | 0.60109 | 0.0 | 86.56 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 2.71 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 2.70 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.11 Other | | 0.05482 | | | 7.89 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: 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 = 50 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 : 43481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43481 -390.77434 -390.77434 -50.190913 -82.432949 18.516311 -86.6561 -390.77434 0 43500 -390.77439 -390.77439 0.10609651 -1.9644449 2.1151234 0.16761109 -390.77439 0 43600 -390.7744 -390.7744 0.57998347 0.41787543 0.93197275 0.39010223 -390.7744 0 43700 -390.7744 -390.7744 0.30645379 0.19076588 0.37793744 0.35065803 -390.7744 0 43800 -390.7744 -390.7744 0.34738748 0.37818792 0.24915543 0.4148191 -390.7744 0 43900 -390.7744 -390.7744 0.027238402 0.027908273 0.02877606 0.025030874 -390.7744 0 44000 -390.7744 -390.7744 0.012784309 0.014785896 0.010579992 0.01298704 -390.7744 0 44100 -390.7744 -390.7744 0.0024959189 0.0012382148 0.0050647378 0.001184804 -390.7744 0 44200 -390.7744 -390.7744 1.4646039e-06 0.00011626524 -0.00011791638 6.0449556e-06 -390.7744 0 44300 -390.7744 -390.7744 -1.3592728e-07 -2.2755068e-07 -7.1030437e-08 -1.0920072e-07 -390.7744 0 44400 -390.7744 -390.7744 1.6495702e-09 2.1351503e-09 -6.3084332e-10 3.4444037e-09 -390.7744 0 44451 -390.7744 -390.7744 3.1110823e-10 2.7676877e-10 6.0152543e-10 5.5030502e-11 -390.7744 0 Loop time of 0.829602 on 1 procs for 970 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.774344128 -390.774403995 -390.774403995 Force two-norm initial, final = 0.144868 2.22363e-12 Force max component initial, final = 0.102943 7.14472e-13 Final line search alpha, max atom move = 1 7.14472e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73037 | 0.73037 | 0.73037 | 0.0 | 88.04 Neigh | 0.0075667 | 0.0075667 | 0.0075667 | 0.0 | 0.91 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 2.66 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.11 Other | | 0.06846 | | | 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 44451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44451 -390.77062 -390.77062 17.02167 7.0613697 14.426313 29.577327 -390.77062 0 44500 -390.77063 -390.77063 0.076901917 0.14740774 -0.18010133 0.26339934 -390.77063 0 44600 -390.77063 -390.77063 0.035828161 -0.0091166887 0.094127311 0.022473862 -390.77063 0 44686 -390.77063 -390.77063 0.0050679013 0.017437091 -0.0040995708 0.0018661842 -390.77063 0 Loop time of 0.21018 on 1 procs for 235 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 = -390.770621448 -390.770627563 -390.770627563 Force two-norm initial, final = 0.040392 2.59371e-05 Force max component initial, final = 0.0351341 2.07136e-05 Final line search alpha, max atom move = 1 2.07136e-05 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18244 | 0.18244 | 0.18244 | 0.0 | 86.80 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 1.99 Comm | 0.0055652 | 0.0055652 | 0.0055652 | 0.0 | 2.65 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.10 Other | | 0.01774 | | | 8.44 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 44686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44686 -390.75878 -390.75878 52.55305 1.3461307 63.431469 92.881549 -390.75878 0 44700 -390.75883 -390.75883 -2.0085507 -3.2639619 1.0890823 -3.8507726 -390.75883 0 44800 -390.75885 -390.75885 -1.2581569 -0.95831095 -0.73776575 -2.078394 -390.75885 0 44900 -390.75885 -390.75885 -0.61994554 -0.66639248 -1.2207412 0.02729705 -390.75885 0 45000 -390.75885 -390.75885 -0.51915598 -0.91638088 -0.62966898 -0.011418075 -390.75885 0 45100 -390.75885 -390.75885 0.050514504 0.014552613 -0.017680995 0.15467189 -390.75885 0 45200 -390.75885 -390.75885 0.01656355 0.013709005 0.016183352 0.019798293 -390.75885 0 45300 -390.75885 -390.75885 -0.00094722601 -0.00061626313 0.00014980021 -0.0023752151 -390.75885 0 45400 -390.75885 -390.75885 1.5852754e-06 3.936191e-05 3.5540674e-05 -7.0146759e-05 -390.75885 0 45500 -390.75885 -390.75885 -8.4772537e-09 -2.9262759e-09 -7.8677496e-09 -1.4637736e-08 -390.75885 0 45600 -390.75885 -390.75885 -3.9414359e-09 -3.754543e-09 -3.5524759e-09 -4.5172888e-09 -390.75885 0 45617 -390.75885 -390.75885 3.7683149e-09 8.7163027e-10 8.5654687e-09 1.8678459e-09 -390.75885 0 Loop time of 0.872731 on 1 procs for 931 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.758783302 -390.758846473 -390.758846473 Force two-norm initial, final = 0.134904 1.18711e-11 Force max component initial, final = 0.110334 1.01751e-11 Final line search alpha, max atom move = 1 1.01751e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76962 | 0.76962 | 0.76962 | 0.0 | 88.18 Neigh | 0.0070109 | 0.0070109 | 0.0070109 | 0.0 | 0.80 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.62 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.10 Other | | 0.0721 | | | 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: 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 = 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 : 45617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45617 -390.72808 -390.72808 131.10467 48.548206 100.02919 244.73661 -390.72808 0 45700 -390.72851 -390.72851 1.0044124 2.0932356 0.007783086 0.91221855 -390.72851 0 45800 -390.72852 -390.72852 -0.043898573 -0.016153331 -0.064131879 -0.051410508 -390.72852 0 45900 -390.72852 -390.72852 -0.12628082 -0.00049601984 -0.29419259 -0.084153852 -390.72852 0 46000 -390.72852 -390.72852 0.0174995 0.015097803 0.017456317 0.01994438 -390.72852 0 46100 -390.72852 -390.72852 0.00018584064 0.00025451975 0.00015600349 0.00014699867 -390.72852 0 46200 -390.72852 -390.72852 3.1772136e-05 0.00016779228 -7.6722351e-05 4.2464777e-06 -390.72852 0 46300 -390.72852 -390.72852 4.9398708e-06 1.6161653e-05 -1.7719733e-05 1.6377692e-05 -390.72852 0 46400 -390.72852 -390.72852 -8.1610564e-09 -9.3109124e-09 -8.1374823e-09 -7.0347744e-09 -390.72852 0 46500 -390.72852 -390.72852 6.7221451e-09 4.2904178e-09 4.9209702e-09 1.0955047e-08 -390.72852 0 46514 -390.72852 -390.72852 1.351865e-09 1.6886909e-09 1.6587238e-10 2.2010317e-09 -390.72852 0 Loop time of 0.810717 on 1 procs for 897 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.728075691 -390.728519404 -390.728519404 Force two-norm initial, final = 0.323227 3.93862e-12 Force max component initial, final = 0.290741 2.61462e-12 Final line search alpha, max atom move = 1 2.61462e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70675 | 0.70675 | 0.70675 | 0.0 | 87.18 Neigh | 0.016281 | 0.016281 | 0.016281 | 0.0 | 2.01 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 2.66 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.06511 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 46514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46514 -390.68565 -390.68565 184.02096 70.772861 112.48982 368.8002 -390.68565 0 46600 -390.68679 -390.68679 3.1868689 1.2429529 5.6453569 2.6722968 -390.68679 0 46700 -390.68684 -390.68684 1.1898591 1.6497725 0.74147041 1.1783344 -390.68684 0 46800 -390.68684 -390.68684 -0.62388472 0.15738214 -1.2138181 -0.81521822 -390.68684 0 46900 -390.68684 -390.68684 0.020838867 0.019227974 0.016452923 0.026835704 -390.68684 0 47000 -390.68684 -390.68684 5.7162516e-05 0.00062599617 8.0546826e-05 -0.00053505545 -390.68684 0 47091 -390.68684 -390.68684 2.6852485e-06 7.1733748e-06 1.4763375e-05 -1.3881004e-05 -390.68684 0 Loop time of 0.58095 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.685647278 -390.686839849 -390.686839849 Force two-norm initial, final = 0.473419 2.76377e-08 Force max component initial, final = 0.438198 1.7547e-08 Final line search alpha, max atom move = 1 1.7547e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47716 | 0.47716 | 0.47716 | 0.0 | 82.14 Neigh | 0.041753 | 0.041753 | 0.041753 | 0.0 | 7.19 Comm | 0.016819 | 0.016819 | 0.016819 | 0.0 | 2.90 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.04452 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 90 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 : 47091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47091 -390.64325 -390.64325 213.22307 94.741703 96.654505 448.27301 -390.64325 0 47100 -390.64456 -390.64456 -23.202053 7.295041 6.7580267 -83.659228 -390.64456 0 47200 -390.64538 -390.64538 -0.032234386 1.2366907 -4.1473222 2.8139284 -390.64538 0 47300 -390.64539 -390.64539 3.0653848 2.2283756 3.1966142 3.7711646 -390.64539 0 47400 -390.6454 -390.6454 0.47552404 0.62847156 0.25338883 0.54471172 -390.6454 0 47500 -390.6454 -390.6454 -0.017252549 -0.039874792 0.00033866996 -0.012221526 -390.6454 0 47600 -390.6454 -390.6454 0.039639154 0.086320738 0.028104695 0.0044920298 -390.6454 0 47700 -390.6454 -390.6454 -0.011625128 -0.012395659 -0.010121719 -0.012358006 -390.6454 0 47800 -390.6454 -390.6454 1.596017e-05 0.0094259338 -0.006016977 -0.0033610763 -390.6454 0 47900 -390.6454 -390.6454 0.00035597285 0.0003547697 0.0003554621 0.00035768674 -390.6454 0 48000 -390.6454 -390.6454 2.6600308e-05 3.5692697e-05 2.3227335e-05 2.0880894e-05 -390.6454 0 48040 -390.6454 -390.6454 2.6285164e-08 1.2086164e-07 2.9508983e-07 -3.3709597e-07 -390.6454 0 Loop time of 1.04762 on 1 procs for 949 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.643254828 -390.64539619 -390.64539619 Force two-norm initial, final = 0.56826 6.98252e-10 Force max component initial, final = 0.532758 4.00578e-10 Final line search alpha, max atom move = 1 4.00578e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87605 | 0.87605 | 0.87605 | 0.0 | 83.62 Neigh | 0.057727 | 0.057727 | 0.057727 | 0.0 | 5.51 Comm | 0.028806 | 0.028806 | 0.028806 | 0.0 | 2.75 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.11 Other | | 0.08372 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 122 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 : 48040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48040 -390.61176 -390.61176 144.3029 29.482316 69.466453 333.95993 -390.61176 0 48100 -390.61271 -390.61271 16.815321 1.376271 36.460457 12.609234 -390.61271 0 48200 -390.61278 -390.61278 -0.096921406 0.073155882 -0.53125622 0.16733612 -390.61278 0 48300 -390.61278 -390.61278 -0.14772317 0.095953087 -0.3520429 -0.18707969 -390.61278 0 48400 -390.61278 -390.61278 -0.084140835 -0.087064811 -0.24674477 0.081387081 -390.61278 0 48500 -390.61278 -390.61278 -0.0092443937 0.022862925 -0.059238075 0.008641968 -390.61278 0 48600 -390.61278 -390.61278 -0.001294528 0.0023397187 -0.0058772559 -0.0003460469 -390.61278 0 48619 -390.61278 -390.61278 0.00095854058 0.00079887357 0.0011702535 0.0009064947 -390.61278 0 Loop time of 0.581868 on 1 procs for 579 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.611759276 -390.612775914 -390.612775914 Force two-norm initial, final = 0.415182 2.19937e-06 Force max component initial, final = 0.39703 1.39164e-06 Final line search alpha, max atom move = 1 1.39164e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 84.60 Neigh | 0.021538 | 0.021538 | 0.021538 | 0.0 | 3.70 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05171 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 48619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48619 -390.58409 -390.58409 -43.170509 -195.48149 43.678719 22.291247 -390.58409 0 48700 -390.58416 -390.58416 -0.080337701 0.15025617 -0.13032806 -0.26094122 -390.58416 0 48800 -390.58416 -390.58416 -0.019411399 -0.064187036 0.13572039 -0.12976755 -390.58416 0 48900 -390.58416 -390.58416 -0.10609779 -0.093651137 -0.090455506 -0.13418674 -390.58416 0 49000 -390.58416 -390.58416 -0.003710424 -0.004621778 -0.00098518401 -0.0055243101 -390.58416 0 49100 -390.58416 -390.58416 -2.014738e-05 -8.1939857e-05 1.2366097e-05 9.1316191e-06 -390.58416 0 49200 -390.58416 -390.58416 -9.9265438e-05 -5.9053605e-05 -0.00015893871 -7.9804002e-05 -390.58416 0 49268 -390.58416 -390.58416 -2.0864922e-07 -4.4958843e-07 -1.0642132e-07 -6.9937903e-08 -390.58416 0 Loop time of 0.64616 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.584091453 -390.58416329 -390.58416329 Force two-norm initial, final = 0.240825 7.44892e-10 Force max component initial, final = 0.232446 5.34715e-10 Final line search alpha, max atom move = 1 5.34715e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56782 | 0.56782 | 0.56782 | 0.0 | 87.88 Neigh | 0.0037796 | 0.0037796 | 0.0037796 | 0.0 | 0.58 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 2.68 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.05633 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 49268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49268 -390.55647 -390.55647 -97.117236 -247.83523 22.748461 -66.264935 -390.55647 0 49300 -390.55668 -390.55668 -3.1809355 -4.079513 -1.6355035 -3.82779 -390.55668 0 49400 -390.55669 -390.55669 0.90764218 0.83381224 0.91094438 0.97816992 -390.55669 0 49500 -390.55669 -390.55669 0.34634291 0.4859962 0.41176656 0.14126597 -390.55669 0 49600 -390.55669 -390.55669 0.12646429 0.13299868 0.16980852 0.076585666 -390.55669 0 49700 -390.55669 -390.55669 0.11852401 0.028892805 0.24972944 0.076949781 -390.55669 0 49800 -390.55669 -390.55669 0.02985043 -0.01163407 0.040074499 0.061110862 -390.55669 0 49900 -390.55669 -390.55669 0.013278975 0.0088626704 0.0083236225 0.022650632 -390.55669 0 50000 -390.55669 -390.55669 -2.6682793e-05 1.631857e-05 -0.00019735233 0.00010098538 -390.55669 0 50100 -390.55669 -390.55669 -7.8157953e-07 -2.0559941e-06 -1.7035252e-06 1.4147807e-06 -390.55669 0 50200 -390.55669 -390.55669 -4.4515333e-08 -3.0059163e-08 -3.7057004e-08 -6.6429832e-08 -390.55669 0 50300 -390.55669 -390.55669 3.2369257e-09 9.7536565e-09 -5.075639e-09 5.0327595e-09 -390.55669 0 50400 -390.55669 -390.55669 -3.9972289e-11 1.4824895e-10 2.5217541e-10 -5.2034123e-10 -390.55669 0 50409 -390.55669 -390.55669 1.6497288e-09 3.9332176e-09 -3.4478048e-10 1.3607491e-09 -390.55669 0 Loop time of 1.19423 on 1 procs for 1141 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556471288 -390.556687423 -390.556687423 Force two-norm initial, final = 0.309791 5.03941e-12 Force max component initial, final = 0.294683 4.67758e-12 Final line search alpha, max atom move = 1 4.67758e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0571 | 1.0571 | 1.0571 | 0.0 | 88.52 Neigh | 0.0090008 | 0.0090008 | 0.0090008 | 0.0 | 0.75 Comm | 0.029657 | 0.029657 | 0.029657 | 0.0 | 2.48 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.11 Other | | 0.09694 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 50409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50409 -390.5308 -390.5308 -51.412924 -151.9937 13.916371 -16.161447 -390.5308 0 50500 -390.53085 -390.53085 0.43625741 0.45942383 0.45963592 0.38971247 -390.53085 0 50600 -390.53085 -390.53085 0.060110936 -0.021100018 0.13438756 0.067045263 -390.53085 0 50700 -390.53085 -390.53085 0.065493589 0.15955239 -0.0028643124 0.039792693 -390.53085 0 50800 -390.53085 -390.53085 -0.0028767333 -0.0097150563 -0.0017110148 0.0027958712 -390.53085 0 50900 -390.53085 -390.53085 -0.00012913744 0.00090144918 -0.0016311586 0.0003422971 -390.53085 0 50961 -390.53085 -390.53085 9.8347966e-05 9.627938e-05 8.3874478e-05 0.00011489004 -390.53085 0 Loop time of 0.560105 on 1 procs for 552 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 = -390.53079908 -390.530854187 -390.530854187 Force two-norm initial, final = 0.183936 2.19214e-07 Force max component initial, final = 0.180702 1.36576e-07 Final line search alpha, max atom move = 1 1.36576e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49091 | 0.49091 | 0.49091 | 0.0 | 87.65 Neigh | 0.0039752 | 0.0039752 | 0.0039752 | 0.0 | 0.71 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 2.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.11 Other | | 0.04908 | | | 8.76 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 50961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50961 -390.50781 -390.50781 44.001685 22.681395 12.892368 96.431294 -390.50781 0 51000 -390.50787 -390.50787 -3.5945045 -5.0368499 -3.5536585 -2.1930052 -390.50787 0 51100 -390.50788 -390.50788 -1.0233713 -1.2296009 -0.84869157 -0.99182155 -390.50788 0 51200 -390.50788 -390.50788 -0.082979055 -0.33705625 -0.092927771 0.18104686 -390.50788 0 51300 -390.50788 -390.50788 0.13823839 0.29033458 0.16155511 -0.037174526 -390.50788 0 51400 -390.50788 -390.50788 -0.00054340238 0.00020216157 0.0062895847 -0.0081219534 -390.50788 0 51500 -390.50788 -390.50788 -0.0020686159 -0.0013288204 0.0023340423 -0.0072110697 -390.50788 0 51600 -390.50788 -390.50788 0.00012933346 0.00017255371 0.00052631959 -0.00031087291 -390.50788 0 51700 -390.50788 -390.50788 -1.5846709e-06 -3.2515072e-05 4.1420124e-06 2.3619047e-05 -390.50788 0 51800 -390.50788 -390.50788 -1.2597729e-09 -5.855886e-08 7.2143247e-08 -1.7363706e-08 -390.50788 0 51862 -390.50788 -390.50788 -3.2687178e-09 -7.4770364e-09 5.8962097e-10 -2.9187381e-09 -390.50788 0 Loop time of 0.935564 on 1 procs for 901 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50780817 -390.507877384 -390.507877384 Force two-norm initial, final = 0.120677 9.81779e-12 Force max component initial, final = 0.114637 8.88911e-12 Final line search alpha, max atom move = 1 8.88911e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81819 | 0.81819 | 0.81819 | 0.0 | 87.45 Neigh | 0.012804 | 0.012804 | 0.012804 | 0.0 | 1.37 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 2.63 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.11 Other | | 0.07885 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 51862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51862 -390.48959 -390.48959 127.33543 182.42112 8.2291286 191.35603 -390.48959 0 51900 -390.48996 -390.48996 -2.1498042 3.8010315 2.3058148 -12.556259 -390.48996 0 52000 -390.48999 -390.48999 -0.040400838 0.019413397 0.0002609259 -0.14087684 -390.48999 0 52100 -390.48999 -390.48999 -0.041629126 -0.028497919 -0.056055834 -0.040333624 -390.48999 0 52200 -390.48999 -390.48999 -0.018568264 -0.020371485 0.0039390472 -0.039272356 -390.48999 0 52243 -390.48999 -390.48999 -0.00093559418 -0.0010361142 -0.0008254884 -0.00094517995 -390.48999 0 Loop time of 0.474927 on 1 procs for 381 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489586115 -390.48999126 -390.48999126 Force two-norm initial, final = 0.319172 2.26153e-06 Force max component initial, final = 0.227497 1.23177e-06 Final line search alpha, max atom move = 1 1.23177e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40953 | 0.40953 | 0.40953 | 0.0 | 86.23 Neigh | 0.021943 | 0.021943 | 0.021943 | 0.0 | 4.62 Comm | 0.011064 | 0.011064 | 0.011064 | 0.0 | 2.33 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.08 Other | | 0.03191 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 52243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52243 -390.47913 -390.47913 136.45083 232.16632 -10.067335 187.2535 -390.47913 0 52300 -390.47954 -390.47954 -11.161795 -22.419648 1.0159745 -12.081711 -390.47954 0 52400 -390.47956 -390.47956 1.0137441 1.2055214 1.0039074 0.83180357 -390.47956 0 52500 -390.47956 -390.47956 0.13490378 0.26137051 0.13241307 0.010927744 -390.47956 0 52600 -390.47956 -390.47956 0.12938755 -0.54398222 0.68161438 0.25053048 -390.47956 0 52700 -390.47956 -390.47956 0.064972623 0.084992969 0.040476468 0.069448431 -390.47956 0 52764 -390.47956 -390.47956 0.054439262 0.073904792 0.030396147 0.059016847 -390.47956 0 Loop time of 0.584141 on 1 procs for 521 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479128224 -390.4795628 -390.4795628 Force two-norm initial, final = 0.358483 0.000126837 Force max component initial, final = 0.276066 8.78733e-05 Final line search alpha, max atom move = 1 8.78733e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51192 | 0.51192 | 0.51192 | 0.0 | 87.64 Neigh | 0.010764 | 0.010764 | 0.010764 | 0.0 | 1.84 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 2.59 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.10 Other | | 0.04562 | | | 7.81 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 52764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52764 -390.47819 -390.47819 19.789644 102.33376 -40.51836 -2.4464697 -390.47819 0 52800 -390.47821 -390.47821 -0.29076954 -0.54949917 0.26180915 -0.5846186 -390.47821 0 52900 -390.47821 -390.47821 0.00010529615 0.0064805608 0.0037854075 -0.0099500798 -390.47821 0 53000 -390.47821 -390.47821 0.0015397519 0.0019862079 0.001722796 0.00091025168 -390.47821 0 53100 -390.47821 -390.47821 0.0012851591 0.00037429306 0.00091037285 0.0025708114 -390.47821 0 53200 -390.47821 -390.47821 3.4305724e-08 -9.4114953e-07 8.1583831e-07 2.2822839e-07 -390.47821 0 53281 -390.47821 -390.47821 -2.6882714e-08 -7.5135542e-08 9.0569734e-08 -9.6082336e-08 -390.47821 0 Loop time of 0.526599 on 1 procs for 517 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478189867 -390.478214531 -390.478214531 Force two-norm initial, final = 0.131678 1.81376e-10 Force max component initial, final = 0.12171 1.1428e-10 Final line search alpha, max atom move = 1 1.1428e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46223 | 0.46223 | 0.46223 | 0.0 | 87.78 Neigh | 0.0020633 | 0.0020633 | 0.0020633 | 0.0 | 0.39 Comm | 0.015458 | 0.015458 | 0.015458 | 0.0 | 2.94 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.12 Other | | 0.04613 | | | 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: 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 = 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 : 53281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53281 -390.4891 -390.4891 -136.44734 -77.62011 -64.943779 -266.77815 -390.4891 0 53300 -390.4903 -390.4903 -6.6373612 -8.6163428 -7.7332547 -3.5624862 -390.4903 0 53400 -390.49059 -390.49059 -35.036964 -23.293234 -45.662878 -36.154782 -390.49059 0 53500 -390.4906 -390.4906 -0.024712048 0.039126478 -0.1982825 0.085019873 -390.4906 0 53600 -390.4906 -390.4906 0.46513003 0.4115581 0.53886441 0.44496757 -390.4906 0 53700 -390.4906 -390.4906 -0.0085005822 -0.0022348428 -0.015321687 -0.0079452163 -390.4906 0 53800 -390.4906 -390.4906 -0.0013978275 -0.002433209 -0.00075238734 -0.0010078862 -390.4906 0 53900 -390.4906 -390.4906 -5.5808584e-06 -1.303803e-05 1.4997351e-05 -1.8701896e-05 -390.4906 0 54000 -390.4906 -390.4906 -2.3003501e-05 -2.4134589e-05 -2.2057809e-05 -2.2818106e-05 -390.4906 0 54100 -390.4906 -390.4906 1.7930853e-09 1.5686914e-08 2.1621817e-09 -1.246984e-08 -390.4906 0 54142 -390.4906 -390.4906 -2.6334722e-09 -4.0875728e-09 -3.1572374e-09 -6.5560636e-10 -390.4906 0 Loop time of 0.869542 on 1 procs for 861 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489097565 -390.490596314 -390.490596314 Force two-norm initial, final = 0.353359 6.55439e-12 Force max component initial, final = 0.317296 4.86062e-12 Final line search alpha, max atom move = 1 4.86062e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74008 | 0.74008 | 0.74008 | 0.0 | 85.11 Neigh | 0.032759 | 0.032759 | 0.032759 | 0.0 | 3.77 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 2.86 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.11 Other | | 0.07066 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 54142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54142 -390.51287 -390.51287 -135.16789 -55.634824 -75.492932 -274.37592 -390.51287 0 54200 -390.51407 -390.51407 26.209802 27.99006 -1.0786296 51.717974 -390.51407 0 54300 -390.51412 -390.51412 0.11066078 0.24757133 0.10969297 -0.025281964 -390.51412 0 54400 -390.51412 -390.51412 0.089509933 0.1929553 -0.31959892 0.39517341 -390.51412 0 54500 -390.51412 -390.51412 -0.00058434972 0.0055807118 -0.0053444647 -0.0019892963 -390.51412 0 54560 -390.51412 -390.51412 0.026344115 0.024606607 0.032281709 0.022144029 -390.51412 0 Loop time of 0.470172 on 1 procs for 418 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 = -390.512870887 -390.514120651 -390.514120651 Force two-norm initial, final = 0.357502 5.53662e-05 Force max component initial, final = 0.326235 3.83703e-05 Final line search alpha, max atom move = 1 3.83703e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37983 | 0.37983 | 0.37983 | 0.0 | 80.78 Neigh | 0.034997 | 0.034997 | 0.034997 | 0.0 | 7.44 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 3.04 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.04048 | | | 8.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 54560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54560 -390.53644 -390.53644 -79.793227 4.515969 -77.668915 -166.22673 -390.53644 0 54600 -390.5368 -390.5368 -2.1422261 -2.6521006 -2.6436605 -1.1309172 -390.5368 0 54700 -390.53683 -390.53683 -0.30017051 -0.5815445 -0.27575361 -0.043213422 -390.53683 0 54800 -390.53683 -390.53683 0.46299287 0.77422524 0.47376336 0.14099001 -390.53683 0 54900 -390.53683 -390.53683 0.07849379 -0.23993503 0.28897608 0.18644032 -390.53683 0 55000 -390.53683 -390.53683 -0.01609901 -0.012371347 -0.017084744 -0.018840937 -390.53683 0 55100 -390.53683 -390.53683 0.00048209186 0.00011380267 0.00065000904 0.00068246385 -390.53683 0 55134 -390.53683 -390.53683 0.0010090985 0.00084539782 0.00085101913 0.0013308787 -390.53683 0 Loop time of 0.589288 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536439139 -390.536828469 -390.536828469 Force two-norm initial, final = 0.224823 2.15699e-06 Force max component initial, final = 0.197595 1.5821e-06 Final line search alpha, max atom move = 1 1.5821e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50371 | 0.50371 | 0.50371 | 0.0 | 85.48 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 3.00 Comm | 0.016513 | 0.016513 | 0.016513 | 0.0 | 2.80 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05059 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 55134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55134 -390.5493 -390.5493 -34.299588 35.252798 -68.405895 -69.745667 -390.5493 0 55200 -390.54937 -390.54937 -0.046737395 -1.2225626 2.1678636 -1.0855132 -390.54937 0 55300 -390.54937 -390.54937 0.58734421 0.88812898 -0.250949 1.1248526 -390.54937 0 55400 -390.54937 -390.54937 0.36178205 0.69441651 0.28046759 0.11046205 -390.54937 0 55500 -390.54937 -390.54937 -0.022679877 -0.013839792 -0.02283802 -0.031361821 -390.54937 0 55600 -390.54937 -390.54937 -9.5411749e-05 0.0017350961 -0.0013085265 -0.00071280486 -390.54937 0 55700 -390.54937 -390.54937 -5.7835371e-05 -9.0183682e-05 -5.7490457e-05 -2.5831973e-05 -390.54937 0 55800 -390.54937 -390.54937 2.6292514e-07 1.2137902e-07 4.0682121e-07 2.605752e-07 -390.54937 0 55891 -390.54937 -390.54937 3.226274e-09 2.1803156e-09 3.995286e-09 3.5032203e-09 -390.54937 0 Loop time of 0.759979 on 1 procs for 757 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 = -390.549301309 -390.549368931 -390.549368931 Force two-norm initial, final = 0.125368 9.40952e-12 Force max component initial, final = 0.0828958 4.74865e-12 Final line search alpha, max atom move = 1 4.74865e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65958 | 0.65958 | 0.65958 | 0.0 | 86.79 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 1.42 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.73 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.11 Other | | 0.06787 | | | 8.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 55891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55891 -390.54633 -390.54633 7.6654457 60.797727 -53.527074 15.725684 -390.54633 0 55900 -390.54634 -390.54634 0.57861515 -7.3620671 8.1653946 0.93251795 -390.54634 0 56000 -390.54634 -390.54634 0.034023987 0.03296777 0.032763897 0.036340294 -390.54634 0 56100 -390.54634 -390.54634 0.029136178 0.026560249 0.07064894 -0.0098006563 -390.54634 0 56200 -390.54634 -390.54634 0.0051104085 0.0043912879 0.0054392322 0.0055007054 -390.54634 0 56300 -390.54634 -390.54634 -8.1270973e-05 0.0003108342 0.00029833626 -0.00085298338 -390.54634 0 56400 -390.54634 -390.54634 -7.4205092e-07 -6.0455203e-06 3.5195179e-06 2.9984962e-07 -390.54634 0 56500 -390.54634 -390.54634 6.2099903e-10 -7.3272707e-09 4.9293596e-09 4.2609082e-09 -390.54634 0 56600 -390.54634 -390.54634 -1.8756191e-08 -1.3851908e-08 -2.2751958e-08 -1.9664708e-08 -390.54634 0 56602 -390.54634 -390.54634 7.5579861e-09 5.3171724e-09 9.3573312e-09 7.9994548e-09 -390.54634 0 Loop time of 0.694615 on 1 procs for 711 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 = -390.54633232 -390.546341494 -390.546341494 Force two-norm initial, final = 0.0981851 1.62071e-11 Force max component initial, final = 0.0722567 1.11221e-11 Final line search alpha, max atom move = 1 1.11221e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61357 | 0.61357 | 0.61357 | 0.0 | 88.33 Neigh | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.15 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 2.65 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.11 Other | | 0.06071 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 56602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56602 -390.52418 -390.52418 62.991571 91.781754 -32.780971 129.97393 -390.52418 0 56700 -390.52441 -390.52441 0.83926714 -0.12156606 0.28462941 2.3547381 -390.52441 0 56800 -390.52441 -390.52441 0.11799668 0.56655215 -0.43172322 0.21916111 -390.52441 0 56900 -390.52441 -390.52441 0.031081104 0.02229995 0.085660266 -0.014716904 -390.52441 0 57000 -390.52441 -390.52441 -0.0063954686 -0.013668276 -0.0054521915 -6.5938127e-05 -390.52441 0 57100 -390.52441 -390.52441 -3.9919871e-05 -0.00014504882 -1.7868488e-06 2.7076053e-05 -390.52441 0 57179 -390.52441 -390.52441 1.8764449e-05 6.8797766e-05 -8.8308512e-05 7.5804093e-05 -390.52441 0 Loop time of 0.701686 on 1 procs for 577 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524178587 -390.524412176 -390.524412176 Force two-norm initial, final = 0.197563 1.65267e-07 Force max component initial, final = 0.154473 1.04976e-07 Final line search alpha, max atom move = 1 1.04976e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60418 | 0.60418 | 0.60418 | 0.0 | 86.10 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 1.99 Comm | 0.01616 | 0.01616 | 0.01616 | 0.0 | 2.30 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06655 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 32 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 : 57179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57179 -390.48014 -390.48014 142.47338 126.30232 -1.4949979 302.61283 -390.48014 0 57200 -390.4813 -390.4813 -78.565427 -62.89069 -142.55345 -30.252141 -390.4813 0 57300 -390.48151 -390.48151 -2.9135503 8.3531793 -9.7679514 -7.3258789 -390.48151 0 57400 -390.48151 -390.48151 0.12986613 0.1917188 0.093385095 0.10449449 -390.48151 0 57500 -390.48151 -390.48151 -0.088234247 -0.051719314 -0.039409849 -0.17357358 -390.48151 0 57600 -390.48151 -390.48151 -0.0022271005 -0.0070390681 0.007567984 -0.0072102174 -390.48151 0 57700 -390.48151 -390.48151 0.0020564009 0.0019902372 0.002559827 0.0016191385 -390.48151 0 57758 -390.48151 -390.48151 0.00010573919 4.5318657e-05 9.9511337e-05 0.00017238757 -390.48151 0 Loop time of 0.625478 on 1 procs for 579 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480137984 -390.481512834 -390.481512834 Force two-norm initial, final = 0.402813 2.51615e-07 Force max component initial, final = 0.359691 2.04884e-07 Final line search alpha, max atom move = 1 2.04884e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51779 | 0.51779 | 0.51779 | 0.0 | 82.78 Neigh | 0.037976 | 0.037976 | 0.037976 | 0.0 | 6.07 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 2.90 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05078 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 57758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57758 -390.41874 -390.41874 216.2216 108.30199 38.878059 501.48477 -390.41874 0 57800 -390.42289 -390.42289 -29.918481 -8.3939408 -5.773373 -75.588129 -390.42289 0 57900 -390.42337 -390.42337 -19.402934 -43.923198 -20.764321 6.4787161 -390.42337 0 58000 -390.4234 -390.4234 -0.94054772 -0.63326585 -0.17325074 -2.0151266 -390.4234 0 58100 -390.4234 -390.4234 0.46934566 0.6056867 0.38998332 0.41236698 -390.4234 0 58200 -390.4234 -390.4234 -0.072544153 -0.049330374 -0.046491218 -0.12181087 -390.4234 0 58300 -390.4234 -390.4234 -0.013493393 -0.0029608977 -0.023341855 -0.014177425 -390.4234 0 58311 -390.4234 -390.4234 0.0087667778 0.010443151 0.002578906 0.013278276 -390.4234 0 Loop time of 0.619015 on 1 procs for 553 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418741105 -390.423403231 -390.423403231 Force two-norm initial, final = 0.636192 3.12208e-05 Force max component initial, final = 0.596226 1.57844e-05 Final line search alpha, max atom move = 1 1.57844e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51342 | 0.51342 | 0.51342 | 0.0 | 82.94 Neigh | 0.038031 | 0.038031 | 0.038031 | 0.0 | 6.14 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 2.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.10 Other | | 0.04946 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 83 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 : 58311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58311 -390.35893 -390.35893 310.5289 115.28743 106.29111 710.00816 -390.35893 0 58400 -390.37367 -390.37367 13.912423 10.207881 34.253666 -2.7242791 -390.37367 0 58500 -390.37406 -390.37406 -3.9256962 -5.4859577 -2.8573573 -3.4337736 -390.37406 0 58600 -390.37407 -390.37407 0.21626416 -1.8351744 1.7482537 0.73571318 -390.37407 0 58700 -390.37407 -390.37407 0.071639691 0.10961449 -0.027562359 0.13286694 -390.37407 0 58800 -390.37407 -390.37407 0.12568522 0.10099873 0.24551546 0.030541474 -390.37407 0 58900 -390.37407 -390.37407 0.04265247 0.074114133 0.098100042 -0.044256766 -390.37407 0 59000 -390.37407 -390.37407 0.00166586 0.0039288053 -0.00015067046 0.001219445 -390.37407 0 59100 -390.37407 -390.37407 4.7338619e-06 1.4219525e-05 1.5310174e-05 -1.5328113e-05 -390.37407 0 59200 -390.37407 -390.37407 6.6533028e-08 -9.9858724e-08 1.0933676e-07 1.9012105e-07 -390.37407 0 59300 -390.37407 -390.37407 3.0271106e-07 3.2142673e-07 1.6208224e-07 4.246242e-07 -390.37407 0 59383 -390.37407 -390.37407 2.580421e-09 5.8916807e-10 3.5298664e-09 3.6222286e-09 -390.37407 0 Loop time of 1.25706 on 1 procs for 1072 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358932852 -390.374069294 -390.374069294 Force two-norm initial, final = 0.901973 6.80882e-12 Force max component initial, final = 0.844588 4.308e-12 Final line search alpha, max atom move = 1 4.308e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 85.41 Neigh | 0.048838 | 0.048838 | 0.048838 | 0.0 | 3.89 Comm | 0.034192 | 0.034192 | 0.034192 | 0.0 | 2.72 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.10 Other | | 0.09892 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 98 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 : 59383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59383 -390.34114 -390.34114 247.64102 88.193423 116.16101 538.56862 -390.34114 0 59400 -390.34711 -390.34711 118.23123 310.47843 -42.886461 87.101722 -390.34711 0 59500 -390.34867 -390.34867 6.745498 4.8461431 4.6745533 10.715798 -390.34867 0 59600 -390.3487 -390.3487 -0.22982055 -0.51022196 -0.1099557 -0.069283986 -390.3487 0 59700 -390.3487 -390.3487 0.36953634 0.29339083 0.78271441 0.032503779 -390.3487 0 59800 -390.34871 -390.34871 0.049189909 0.041800544 0.110036 -0.0042668137 -390.34871 0 59900 -390.34871 -390.34871 -0.031563274 -0.067026862 -0.068645752 0.040982792 -390.34871 0 60000 -390.34871 -390.34871 -0.030418265 -0.0098369387 -0.058420002 -0.022997855 -390.34871 0 60100 -390.34871 -390.34871 -0.005411926 -0.0042368549 -0.003741531 -0.008257392 -390.34871 0 60200 -390.34871 -390.34871 -4.5886047e-05 -7.7178663e-05 -2.6316615e-05 -3.4162862e-05 -390.34871 0 60300 -390.34871 -390.34871 -3.9356375e-07 -1.9224812e-06 -1.1293677e-06 1.8711576e-06 -390.34871 0 60400 -390.34871 -390.34871 -2.4644035e-07 -1.5106919e-07 -2.4184649e-07 -3.4640538e-07 -390.34871 0 60500 -390.34871 -390.34871 -1.9221189e-09 -9.6548596e-10 1.925238e-09 -6.7261089e-09 -390.34871 0 60534 -390.34871 -390.34871 -1.6791011e-09 2.3930882e-10 -5.3767192e-09 1.0010709e-10 -390.34871 0 Loop time of 1.23418 on 1 procs for 1151 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341143395 -390.348705692 -390.348705692 Force two-norm initial, final = 0.698567 7.00562e-12 Force max component initial, final = 0.641508 6.40823e-12 Final line search alpha, max atom move = 1 6.40823e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 84.44 Neigh | 0.046421 | 0.046421 | 0.046421 | 0.0 | 3.76 Comm | 0.034742 | 0.034742 | 0.034742 | 0.0 | 2.82 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.02 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.10 Other | | 0.1094 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60534 -390.32074 -390.32074 4.7223962 -117.21143 24.709245 106.66937 -390.32074 0 60600 -390.32152 -390.32152 -3.6655902 -8.3245084 -3.1116001 0.43933793 -390.32152 0 60700 -390.32152 -390.32152 -0.16966066 -0.3626204 -0.1009978 -0.045363787 -390.32152 0 60800 -390.32152 -390.32152 -0.34608659 -0.31328972 -0.16184449 -0.56312556 -390.32152 0 60900 -390.32152 -390.32152 -0.35793892 -0.21078064 -0.45599664 -0.40703948 -390.32152 0 61000 -390.32152 -390.32152 -0.11388845 -0.10571469 -0.13026656 -0.10568411 -390.32152 0 61100 -390.32152 -390.32152 -0.13176088 -0.15946295 -0.14151308 -0.094306596 -390.32152 0 61200 -390.32152 -390.32152 -0.08829508 -0.081898014 -0.058695987 -0.12429124 -390.32152 0 61300 -390.32152 -390.32152 -0.009929622 0.028750332 -0.0065494373 -0.051989761 -390.32152 0 61400 -390.32152 -390.32152 0.0007599136 0.0003751342 -0.0035187424 0.005423349 -390.32152 0 61500 -390.32152 -390.32152 -0.0010388843 0.0083187132 -0.0019197591 -0.0095156071 -390.32152 0 61600 -390.32152 -390.32152 0.00048925398 -0.002039771 0.0051735089 -0.0016659759 -390.32152 0 61700 -390.32152 -390.32152 -5.6395115e-05 4.4019302e-06 -0.00016003807 -1.354921e-05 -390.32152 0 61800 -390.32152 -390.32152 -9.8593104e-08 5.2613351e-07 9.1522224e-08 -9.1343505e-07 -390.32152 0 61900 -390.32152 -390.32152 6.5422387e-09 -9.4225255e-08 1.0939873e-07 4.4532371e-09 -390.32152 0 62000 -390.32152 -390.32152 -7.6723573e-09 6.1743812e-09 -1.0245153e-08 -1.8946301e-08 -390.32152 0 62049 -390.32152 -390.32152 4.714472e-10 -4.3418564e-11 3.9679935e-10 1.0609608e-09 -390.32152 0 Loop time of 1.56981 on 1 procs for 1515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320744108 -390.321524787 -390.321524787 Force two-norm initial, final = 0.212248 1.97104e-12 Force max component initial, final = 0.139707 1.26447e-12 Final line search alpha, max atom move = 1 1.26447e-12 Iterations, force evaluations = 1515 3030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 87.75 Neigh | 0.011568 | 0.011568 | 0.011568 | 0.0 | 0.74 Comm | 0.041339 | 0.041339 | 0.041339 | 0.0 | 2.63 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.02 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.11 Other | | 0.1372 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 62049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62049 -390.28503 -390.28503 -40.951475 -164.41339 0.3471961 41.211772 -390.28503 0 62100 -390.28554 -390.28554 -0.30483284 -0.090243531 -0.51284763 -0.31140734 -390.28554 0 62200 -390.28554 -390.28554 0.14043062 0.25425173 0.14779559 0.019244527 -390.28554 0 62300 -390.28554 -390.28554 -0.032830874 -0.046350545 -0.16849422 0.11635214 -390.28554 0 62400 -390.28554 -390.28554 0.051625288 0.053083511 0.050268758 0.051523595 -390.28554 0 62500 -390.28554 -390.28554 0.028862102 0.031088377 0.029686942 0.025810988 -390.28554 0 62523 -390.28554 -390.28554 -0.0024811511 0.0042305948 -0.014490461 0.0028164127 -390.28554 0 Loop time of 0.489869 on 1 procs for 474 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285026088 -390.285540199 -390.285540199 Force two-norm initial, final = 0.217557 1.84561e-05 Force max component initial, final = 0.19598 1.72705e-05 Final line search alpha, max atom move = 1 1.72705e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42607 | 0.42607 | 0.42607 | 0.0 | 86.98 Neigh | 0.0077293 | 0.0077293 | 0.0077293 | 0.0 | 1.58 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 2.72 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04212 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 62523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62523 -390.23944 -390.23944 42.859404 -36.320126 5.0785613 159.81978 -390.23944 0 62600 -390.24062 -390.24062 6.6346548 5.3259275 9.1902772 5.3877597 -390.24062 0 62700 -390.24063 -390.24063 0.44857505 0.020173715 0.040616221 1.2849352 -390.24063 0 62800 -390.24063 -390.24063 0.026722296 0.067734949 0.080371712 -0.067939774 -390.24063 0 62900 -390.24063 -390.24063 -0.01753392 -0.012105815 -0.038361181 -0.0021347654 -390.24063 0 63000 -390.24063 -390.24063 -0.0013047694 -0.0020462391 -0.00078888364 -0.0010791855 -390.24063 0 63100 -390.24063 -390.24063 -2.5807668e-06 -2.2606862e-06 -3.5253374e-06 -1.9562769e-06 -390.24063 0 63200 -390.24063 -390.24063 6.1940623e-08 5.1604554e-09 -7.1395097e-07 8.9461238e-07 -390.24063 0 63300 -390.24063 -390.24063 1.328868e-08 6.8322509e-08 2.3170094e-08 -5.1626561e-08 -390.24063 0 63400 -390.24063 -390.24063 1.4406838e-09 4.8056468e-09 1.2539567e-09 -1.7375522e-09 -390.24063 0 63500 -390.24063 -390.24063 6.7769841e-09 5.9790634e-09 1.5966688e-08 -1.6147993e-09 -390.24063 0 63569 -390.24063 -390.24063 9.5038847e-10 5.4047041e-10 4.8502378e-10 1.8256712e-09 -390.24063 0 Loop time of 1.05925 on 1 procs for 1046 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.239439799 -390.240627147 -390.240627147 Force two-norm initial, final = 0.228113 2.58902e-12 Force max component initial, final = 0.190501 2.17609e-12 Final line search alpha, max atom move = 1 2.17609e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92632 | 0.92632 | 0.92632 | 0.0 | 87.45 Neigh | 0.013385 | 0.013385 | 0.013385 | 0.0 | 1.26 Comm | 0.027896 | 0.027896 | 0.027896 | 0.0 | 2.63 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.11 Other | | 0.09034 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 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 : 63569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63569 -390.18744 -390.18744 148.03592 83.704638 29.332287 331.07084 -390.18744 0 63600 -390.19 -390.19 -73.869028 -123.4429 -32.423015 -65.74117 -390.19 0 63700 -390.19016 -390.19016 -5.3462014 -6.4088214 -5.9106076 -3.7191751 -390.19016 0 63800 -390.19016 -390.19016 -0.37600969 -0.53220066 -0.41825569 -0.17757273 -390.19016 0 63900 -390.19016 -390.19016 -0.1387455 -0.044988255 -0.28271315 -0.088535093 -390.19016 0 64000 -390.19016 -390.19016 -0.00066626903 -0.0017079094 0.0025595723 -0.00285047 -390.19016 0 64100 -390.19016 -390.19016 -0.0015364302 -0.00072499708 -0.0029253364 -0.00095895707 -390.19016 0 64200 -390.19016 -390.19016 -1.2983161e-05 -3.0376374e-05 -6.6625352e-05 5.8052242e-05 -390.19016 0 64300 -390.19016 -390.19016 -1.278055e-07 -1.3020596e-07 -1.1650325e-07 -1.367073e-07 -390.19016 0 64400 -390.19016 -390.19016 -7.317715e-09 1.1253243e-08 -5.3895056e-08 2.0688668e-08 -390.19016 0 64500 -390.19016 -390.19016 6.3599605e-09 8.2222758e-09 3.2763516e-09 7.5812542e-09 -390.19016 0 64504 -390.19016 -390.19016 3.7605928e-09 5.4134365e-09 -1.7403028e-09 7.6086448e-09 -390.19016 0 Loop time of 0.986589 on 1 procs for 935 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 = -390.187442752 -390.190157469 -390.190157469 Force two-norm initial, final = 0.440489 1.14216e-11 Force max component initial, final = 0.394671 9.07074e-12 Final line search alpha, max atom move = 1 9.07074e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84158 | 0.84158 | 0.84158 | 0.0 | 85.30 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.27 Comm | 0.027666 | 0.027666 | 0.027666 | 0.0 | 2.80 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.11 Other | | 0.08384 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 76 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 : 64504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64504 -390.13563 -390.13563 242.7269 168.90022 60.001183 499.27928 -390.13563 0 64600 -390.14064 -390.14064 -0.70625519 -4.3416114 4.1271028 -1.904257 -390.14064 0 64700 -390.14067 -390.14067 0.071611818 -0.037764327 0.25632057 -0.0037207834 -390.14067 0 64800 -390.14067 -390.14067 0.023952969 -0.018698911 0.079890861 0.010666957 -390.14067 0 64900 -390.14067 -390.14067 0.00031320226 0.014094065 -0.17590218 0.16274773 -390.14067 0 65000 -390.14067 -390.14067 -3.5990709e-05 -0.0011499481 0.0001632804 0.00087869554 -390.14067 0 65100 -390.14067 -390.14067 2.8814344e-05 2.7918811e-05 3.1316131e-05 2.7208091e-05 -390.14067 0 65200 -390.14067 -390.14067 -1.0626178e-07 2.3303754e-07 1.4360586e-07 -6.9542875e-07 -390.14067 0 65268 -390.14067 -390.14067 2.9184198e-09 1.2356502e-09 1.4116685e-08 -6.597076e-09 -390.14067 0 Loop time of 0.80068 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135625095 -390.140671353 -390.140671353 Force two-norm initial, final = 0.664673 2.51374e-11 Force max component initial, final = 0.595363 1.68405e-11 Final line search alpha, max atom move = 1 1.68405e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67538 | 0.67538 | 0.67538 | 0.0 | 84.35 Neigh | 0.034003 | 0.034003 | 0.034003 | 0.0 | 4.25 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 2.85 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.11 Other | | 0.06749 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 65268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65268 -390.09379 -390.09379 314.39612 233.59932 81.008648 628.58039 -390.09379 0 65300 -390.10061 -390.10061 -25.352481 -33.296222 20.523834 -63.285055 -390.10061 0 65400 -390.10139 -390.10139 -0.75753387 -0.14014198 -1.4697236 -0.66273607 -390.10139 0 65500 -390.10141 -390.10141 -0.55256609 -0.37867851 -0.83592023 -0.44309953 -390.10141 0 65600 -390.10141 -390.10141 -0.32375035 0.24678064 -0.67228573 -0.54574595 -390.10141 0 65700 -390.10141 -390.10141 0.51628695 1.3705416 0.31643459 -0.13811536 -390.10141 0 65800 -390.10141 -390.10141 0.28463399 0.22081852 0.55351603 0.07956741 -390.10141 0 65900 -390.10141 -390.10141 0.090376207 0.19988285 0.057444935 0.013800833 -390.10141 0 66000 -390.10141 -390.10141 -0.18795537 -0.41920022 -0.18664116 0.041975262 -390.10141 0 66100 -390.10141 -390.10141 0.076897571 0.096306063 0.098131046 0.036255605 -390.10141 0 66200 -390.10141 -390.10141 0.0010355192 0.0043863705 0.0011264755 -0.0024062884 -390.10141 0 66300 -390.10141 -390.10141 0.0012448638 0.0017824982 0.0012449583 0.00070713503 -390.10141 0 66400 -390.10141 -390.10141 1.3091156e-06 -2.6858068e-07 1.7500005e-05 -1.3304078e-05 -390.10141 0 66419 -390.10141 -390.10141 -1.5469315e-06 -1.3535116e-06 -1.9166417e-06 -1.3706412e-06 -390.10141 0 Loop time of 1.15815 on 1 procs for 1151 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.093785288 -390.101410521 -390.101410521 Force two-norm initial, final = 0.836127 3.24598e-09 Force max component initial, final = 0.749919 2.28817e-09 Final line search alpha, max atom move = 1 2.28817e-09 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99038 | 0.99038 | 0.99038 | 0.0 | 85.51 Neigh | 0.038678 | 0.038678 | 0.038678 | 0.0 | 3.34 Comm | 0.031731 | 0.031731 | 0.031731 | 0.0 | 2.74 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.11 Other | | 0.09586 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 86 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 : 66419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66419 -390.07135 -390.07135 343.09763 276.77334 77.483254 675.03628 -390.07135 0 66500 -390.07954 -390.07954 11.104714 -10.41462 -10.411203 54.139965 -390.07954 0 66600 -390.07985 -390.07985 2.1896147 -8.8369117 2.3145536 13.091202 -390.07985 0 66700 -390.07986 -390.07986 -4.1339159 -2.635389 -4.6107822 -5.1555764 -390.07986 0 66800 -390.07986 -390.07986 0.011848758 -0.040511855 0.14275908 -0.066700953 -390.07986 0 66900 -390.07987 -390.07987 0.33465727 0.23887144 0.1057193 0.65938108 -390.07987 0 67000 -390.07987 -390.07987 0.0064646049 0.021555856 -0.0040015467 0.001839506 -390.07987 0 67100 -390.07987 -390.07987 4.695926e-05 -5.3784722e-05 6.8656706e-07 0.00019397593 -390.07987 0 67200 -390.07987 -390.07987 1.2014919e-08 3.1281176e-08 -7.3788699e-09 1.2142451e-08 -390.07987 0 67300 -390.07987 -390.07987 3.9424569e-09 1.1654284e-08 1.0881971e-08 -1.0708884e-08 -390.07987 0 67307 -390.07987 -390.07987 7.4331331e-10 -8.2701024e-11 2.3660295e-10 2.076038e-09 -390.07987 0 Loop time of 1.02544 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071349409 -390.079865744 -390.079865744 Force two-norm initial, final = 0.901069 3.87985e-12 Force max component initial, final = 0.805926 2.47899e-12 Final line search alpha, max atom move = 1 2.47899e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78493 | 0.78493 | 0.78493 | 0.0 | 76.55 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 12.71 Comm | 0.03212 | 0.03212 | 0.03212 | 0.0 | 3.13 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.10 Other | | 0.07686 | | | 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: 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 = 302 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67307 -390.06869 -390.06869 283.0308 248.87538 42.6736 557.54341 -390.06869 0 67400 -390.07406 -390.07406 30.190631 37.329791 38.653311 14.58879 -390.07406 0 67500 -390.07412 -390.07412 -5.9049512 -6.9441368 -4.2722852 -6.4984315 -390.07412 0 67600 -390.07412 -390.07412 -1.5770645 -1.0426717 -1.8049611 -1.8835606 -390.07412 0 67700 -390.07412 -390.07412 -0.0065759193 1.7507239 1.0395464 -2.8099981 -390.07412 0 67800 -390.07412 -390.07412 0.3011164 0.41727366 0.39470367 0.091371884 -390.07412 0 67900 -390.07412 -390.07412 0.005601075 0.011697182 0.014829376 -0.0097233332 -390.07412 0 68000 -390.07412 -390.07412 -0.00026867102 -0.00071329023 -0.000917255 0.00082453219 -390.07412 0 68100 -390.07412 -390.07412 -1.4336053e-05 -2.1338713e-05 -7.3655897e-06 -1.4303857e-05 -390.07412 0 68200 -390.07412 -390.07412 3.0653722e-10 2.6505393e-09 1.6626247e-09 -3.3935524e-09 -390.07412 0 68265 -390.07412 -390.07412 -4.8433945e-09 -8.4801849e-09 -4.1888476e-09 -1.8611511e-09 -390.07412 0 Loop time of 1.00441 on 1 procs for 958 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.068691117 -390.074124542 -390.074124542 Force two-norm initial, final = 0.749764 1.19684e-11 Force max component initial, final = 0.666214 1.01375e-11 Final line search alpha, max atom move = 1 1.01375e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84918 | 0.84918 | 0.84918 | 0.0 | 84.54 Neigh | 0.040275 | 0.040275 | 0.040275 | 0.0 | 4.01 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.11 Other | | 0.08537 | | | 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: 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 = 87 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 : 68265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68265 -390.0733 -390.0733 173.39881 167.40563 -2.068895 354.85968 -390.0733 0 68300 -390.07524 -390.07524 9.4183579 9.1234218 9.7037517 9.4279002 -390.07524 0 68400 -390.0754 -390.0754 -6.8249572 -7.4396183 3.7100956 -16.745349 -390.0754 0 68500 -390.07541 -390.07541 -0.084350943 1.2628733 -0.063386512 -1.4525397 -390.07541 0 68600 -390.07541 -390.07541 0.04991217 -0.064845821 -0.24566168 0.46024401 -390.07541 0 68700 -390.07541 -390.07541 -0.20356695 -0.27812286 -0.13013975 -0.20243823 -390.07541 0 68800 -390.07541 -390.07541 -0.0033505975 0.0044011203 0.0030391809 -0.017492094 -390.07541 0 68900 -390.07541 -390.07541 -0.0017740211 -0.00036018341 -0.001670598 -0.003291282 -390.07541 0 69000 -390.07541 -390.07541 -0.0019443104 -0.0021182499 -0.0018379075 -0.0018767737 -390.07541 0 69100 -390.07541 -390.07541 -5.7728039e-07 -5.247125e-07 -5.7716666e-07 -6.2996201e-07 -390.07541 0 69200 -390.07541 -390.07541 7.8825815e-09 1.0613995e-08 5.8993253e-09 7.1344244e-09 -390.07541 0 69229 -390.07541 -390.07541 -2.1701583e-09 -2.042988e-09 5.1002242e-10 -4.9775092e-09 -390.07541 0 Loop time of 0.999109 on 1 procs for 964 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073297434 -390.075410142 -390.075410142 Force two-norm initial, final = 0.480826 9.99598e-12 Force max component initial, final = 0.424303 5.95181e-12 Final line search alpha, max atom move = 1 5.95181e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85765 | 0.85765 | 0.85765 | 0.0 | 85.84 Neigh | 0.027291 | 0.027291 | 0.027291 | 0.0 | 2.73 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.77 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.12 Other | | 0.08508 | | | 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: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 62 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 : 69229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69229 -390.07704 -390.07704 78.298621 95.562646 -34.454337 173.78755 -390.07704 0 69300 -390.07752 -390.07752 1.3762127 0.26591043 2.9585392 0.90418842 -390.07752 0 69400 -390.07753 -390.07753 0.15709127 1.0087036 -0.38198877 -0.15544102 -390.07753 0 69500 -390.07753 -390.07753 0.055552485 0.072486737 0.017704175 0.076466542 -390.07753 0 69600 -390.07753 -390.07753 -0.06954549 -0.11477967 0.00039739385 -0.094254192 -390.07753 0 69700 -390.07753 -390.07753 -0.086100694 -0.02830256 -0.17517971 -0.054819808 -390.07753 0 69800 -390.07753 -390.07753 -0.020740263 0.0023462249 -0.054699569 -0.009867445 -390.07753 0 69900 -390.07753 -390.07753 -0.031336325 -0.005830739 -0.072277463 -0.015900774 -390.07753 0 70000 -390.07753 -390.07753 0.029979926 0.060617833 -0.023181891 0.052503837 -390.07753 0 70100 -390.07753 -390.07753 -0.0025035507 -0.005148542 -0.0058783143 0.0035162041 -390.07753 0 70200 -390.07753 -390.07753 -1.1307612e-05 0.0076215286 -0.005011053 -0.0026443984 -390.07753 0 70300 -390.07753 -390.07753 -1.1957991e-05 0.00020439707 -0.00014124025 -9.9030789e-05 -390.07753 0 70400 -390.07753 -390.07753 7.7268281e-06 1.0544481e-05 5.3835488e-06 7.2524546e-06 -390.07753 0 70500 -390.07753 -390.07753 -1.4818613e-08 1.7787874e-08 -2.995136e-08 -3.2292353e-08 -390.07753 0 70600 -390.07753 -390.07753 1.6907181e-08 4.0613861e-08 2.5835707e-08 -1.5728025e-08 -390.07753 0 70700 -390.07753 -390.07753 -1.5981857e-09 -9.6167013e-10 -1.3442072e-09 -2.4886798e-09 -390.07753 0 70800 -390.07753 -390.07753 -4.8210619e-10 -2.2090117e-10 -5.1990441e-10 -7.0551299e-10 -390.07753 0 70807 -390.07753 -390.07753 -1.4392334e-09 -2.5863345e-09 -1.0006891e-09 -7.3067646e-10 -390.07753 0 Loop time of 1.58886 on 1 procs for 1578 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077038817 -390.077531358 -390.077531358 Force two-norm initial, final = 0.246178 4.50987e-12 Force max component initial, final = 0.207875 3.09382e-12 Final line search alpha, max atom move = 1 3.09382e-12 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 86.68 Neigh | 0.02657 | 0.02657 | 0.02657 | 0.0 | 1.67 Comm | 0.043762 | 0.043762 | 0.043762 | 0.0 | 2.75 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.02 Modify | 0.0017586 | 0.0017586 | 0.0017586 | 0.0 | 0.11 Other | | 0.1392 | | | 8.76 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 = 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 : 70807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70807 -390.07781 -390.07781 7.9222815 54.660022 -49.424082 18.530904 -390.07781 0 70900 -390.07782 -390.07782 0.32152651 0.54932927 0.21887379 0.19637645 -390.07782 0 71000 -390.07782 -390.07782 0.06695559 -0.15965303 0.079576634 0.28094316 -390.07782 0 71100 -390.07782 -390.07782 0.13808238 0.3565739 0.1048339 -0.047160648 -390.07782 0 71200 -390.07782 -390.07782 -0.0085275484 -0.094708341 0.029512414 0.039613282 -390.07782 0 71300 -390.07782 -390.07782 -0.026082527 -0.027042203 -0.024375355 -0.026830024 -390.07782 0 71400 -390.07782 -390.07782 -0.0010415119 0.0039641705 -0.0050629896 -0.0020257166 -390.07782 0 71500 -390.07782 -390.07782 -0.0038691845 -0.0055177576 0.0048952052 -0.010985001 -390.07782 0 71600 -390.07782 -390.07782 4.092642e-05 0.00033027114 -0.00042194791 0.00021445603 -390.07782 0 71700 -390.07782 -390.07782 4.950021e-05 5.5090485e-05 6.0823971e-05 3.2586173e-05 -390.07782 0 71800 -390.07782 -390.07782 1.6004607e-07 7.0936314e-08 6.3214502e-08 3.459874e-07 -390.07782 0 71900 -390.07782 -390.07782 9.6744681e-10 2.5535732e-09 1.1469449e-09 -7.9817772e-10 -390.07782 0 71921 -390.07782 -390.07782 -2.0583539e-08 1.6159281e-08 -4.6347708e-08 -3.156219e-08 -390.07782 0 Loop time of 1.06258 on 1 procs for 1114 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077805677 -390.077815995 -390.077815995 Force two-norm initial, final = 0.0910539 7.03093e-11 Force max component initial, final = 0.0653922 5.54533e-11 Final line search alpha, max atom move = 1 5.54533e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9382 | 0.9382 | 0.9382 | 0.0 | 88.29 Neigh | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Comm | 0.028268 | 0.028268 | 0.028268 | 0.0 | 2.66 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.001699 | 0.001699 | 0.001699 | 0.0 | 0.16 Other | | 0.0935 | | | 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: 15586 ave 15586 max 15586 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 : 71921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71921 -390.07567 -390.07567 -59.091902 15.4944 -60.537987 -132.23212 -390.07567 0 72000 -390.07596 -390.07596 -7.1265279 -15.383595 2.0155884 -8.0115775 -390.07596 0 72100 -390.07596 -390.07596 -0.12418486 -0.20304083 -0.18296412 0.013450361 -390.07596 0 72200 -390.07596 -390.07596 -0.0022110661 -0.057671569 0.21225562 -0.16121725 -390.07596 0 72300 -390.07596 -390.07596 0.001593972 -0.0016271804 -0.011072113 0.017481209 -390.07596 0 72400 -390.07596 -390.07596 0.00012443377 -0.00038764848 0.00023948214 0.00052146764 -390.07596 0 72500 -390.07596 -390.07596 3.2718522e-06 6.5621381e-06 4.8077073e-06 -1.5542889e-06 -390.07596 0 72576 -390.07596 -390.07596 4.2279868e-06 3.4043339e-06 3.8687961e-06 5.4108304e-06 -390.07596 0 Loop time of 0.647346 on 1 procs for 655 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075672108 -390.075963426 -390.075963426 Force two-norm initial, final = 0.1791 9.32422e-09 Force max component initial, final = 0.158198 6.47333e-09 Final line search alpha, max atom move = 1 6.47333e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55245 | 0.55245 | 0.55245 | 0.0 | 85.34 Neigh | 0.020583 | 0.020583 | 0.020583 | 0.0 | 3.18 Comm | 0.01842 | 0.01842 | 0.01842 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.11 Other | | 0.05508 | | | 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: 15586 ave 15586 max 15586 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 = 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 : 72576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72576 -390.07248 -390.07248 -148.54109 -59.070525 -84.390718 -302.16204 -390.07248 0 72600 -390.0738 -390.0738 -3.2993204 -9.7379014 2.9986835 -3.1587433 -390.0738 0 72700 -390.07407 -390.07407 -1.7043801 1.7185782 -5.6226308 -1.2090876 -390.07407 0 72800 -390.07407 -390.07407 -0.6079067 0.031526022 -0.47364653 -1.3815996 -390.07407 0 72900 -390.07407 -390.07407 -0.64698314 -0.36564632 -0.3345589 -1.2407442 -390.07407 0 73000 -390.07407 -390.07407 0.3164752 0.76776171 0.10428993 0.07737396 -390.07407 0 73100 -390.07407 -390.07407 -0.58611688 -0.37947583 -0.83010265 -0.54877216 -390.07407 0 73200 -390.07407 -390.07407 -0.10312568 -0.085370162 0.088243235 -0.31225012 -390.07407 0 73300 -390.07407 -390.07407 -0.00093213272 0.20310943 -0.061296428 -0.1446094 -390.07407 0 73351 -390.07407 -390.07407 0.044119859 0.059561136 0.03935441 0.033444032 -390.07407 0 Loop time of 0.767686 on 1 procs for 775 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072482442 -390.074069624 -390.074069624 Force two-norm initial, final = 0.391304 9.53151e-05 Force max component initial, final = 0.361448 7.12223e-05 Final line search alpha, max atom move = 1 7.12223e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65605 | 0.65605 | 0.65605 | 0.0 | 85.46 Neigh | 0.023103 | 0.023103 | 0.023103 | 0.0 | 3.01 Comm | 0.021518 | 0.021518 | 0.021518 | 0.0 | 2.80 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.06602 | | | 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: 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 = 48 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 : 73351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73351 -390.07346 -390.07346 -255.29548 -150.87966 -119.5441 -495.46268 -390.07346 0 73400 -390.07769 -390.07769 -5.2782633 7.9235239 -22.33862 -1.419694 -390.07769 0 73500 -390.07801 -390.07801 1.428467 4.3915163 0.49035867 -0.59647398 -390.07801 0 73600 -390.07802 -390.07802 1.4516954 2.7470882 0.76287948 0.84511848 -390.07802 0 73700 -390.07802 -390.07802 1.7243747 1.9928072 2.8530033 0.3273136 -390.07802 0 73800 -390.07802 -390.07802 -0.068849087 0.082214638 -0.51593731 0.22717541 -390.07802 0 73900 -390.07802 -390.07802 0.0053369672 0.0078793045 0.0033525229 0.0047790741 -390.07802 0 74000 -390.07802 -390.07802 5.6095651e-05 0.00042875686 -0.00031860529 5.8135382e-05 -390.07802 0 74100 -390.07802 -390.07802 -9.9013368e-06 -9.7071481e-06 -9.7725349e-06 -1.0224327e-05 -390.07802 0 74200 -390.07802 -390.07802 -8.1271104e-09 -5.2767254e-09 -7.4776493e-09 -1.1626957e-08 -390.07802 0 74238 -390.07802 -390.07802 9.0733559e-10 6.1588075e-09 -4.9667985e-09 1.5299979e-09 -390.07802 0 Loop time of 0.930412 on 1 procs for 887 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 = -390.073461373 -390.07801959 -390.07801959 Force two-norm initial, final = 0.650258 1.12837e-11 Force max component initial, final = 0.592472 7.3605e-12 Final line search alpha, max atom move = 1 7.3605e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78452 | 0.78452 | 0.78452 | 0.0 | 84.32 Neigh | 0.039833 | 0.039833 | 0.039833 | 0.0 | 4.28 Comm | 0.027564 | 0.027564 | 0.027564 | 0.0 | 2.96 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.10 Other | | 0.07734 | | | 8.31 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 86 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 : 74238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74238 -390.08905 -390.08905 -363.77948 -233.75908 -159.01989 -698.55948 -390.08905 0 74300 -390.09764 -390.09764 -4.864715 7.8400883 -1.559382 -20.874851 -390.09764 0 74400 -390.09807 -390.09807 -3.634299 -3.3688345 -4.6146025 -2.91946 -390.09807 0 74500 -390.09811 -390.09811 0.9343588 0.037897944 0.8911538 1.8740246 -390.09811 0 74600 -390.09811 -390.09811 -0.74564129 -1.9145387 0.51233239 -0.83471761 -390.09811 0 74700 -390.09811 -390.09811 0.091003415 0.11516909 0.10071426 0.057126892 -390.09811 0 74800 -390.09811 -390.09811 -0.042545629 -0.086991776 0.055122319 -0.09576743 -390.09811 0 74900 -390.09811 -390.09811 -0.00091988563 -0.0010161181 -0.0009994226 -0.00074411625 -390.09811 0 75000 -390.09811 -390.09811 -2.3751514e-06 3.9778916e-06 -8.9812222e-06 -2.1221237e-06 -390.09811 0 75100 -390.09811 -390.09811 1.783006e-08 1.8313582e-08 1.791579e-08 1.7260809e-08 -390.09811 0 75200 -390.09811 -390.09811 2.7064214e-09 1.1444657e-08 3.7438791e-09 -7.0692722e-09 -390.09811 0 75255 -390.09811 -390.09811 6.9618571e-10 4.2970814e-10 2.6550891e-09 -9.9624014e-10 -390.09811 0 Loop time of 1.0657 on 1 procs for 1017 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.089052701 -390.098110112 -390.098110112 Force two-norm initial, final = 0.920457 5.34297e-12 Force max component initial, final = 0.834805 3.17007e-12 Final line search alpha, max atom move = 1 3.17007e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90193 | 0.90193 | 0.90193 | 0.0 | 84.63 Neigh | 0.040418 | 0.040418 | 0.040418 | 0.0 | 3.79 Comm | 0.030842 | 0.030842 | 0.030842 | 0.0 | 2.89 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.11 Other | | 0.09117 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 88 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 : 75255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75255 -390.13107 -390.13107 -425.90301 -273.86148 -176.65789 -827.18965 -390.13107 0 75300 -390.14122 -390.14122 -30.396807 -3.2175773 -56.454153 -31.518689 -390.14122 0 75400 -390.14184 -390.14184 -11.05856 -17.111648 4.4131568 -20.47719 -390.14184 0 75500 -390.14189 -390.14189 -0.29382965 -0.29021599 -0.10161089 -0.48966206 -390.14189 0 75600 -390.14189 -390.14189 0.080442142 -0.17187735 0.40465174 0.0085520362 -390.14189 0 75700 -390.14189 -390.14189 0.011754829 0.027479889 -0.011472749 0.019257348 -390.14189 0 75777 -390.14189 -390.14189 -0.01660963 -0.020240746 -0.021334287 -0.0082538564 -390.14189 0 Loop time of 0.544058 on 1 procs for 522 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 = -390.131069921 -390.141887158 -390.141887158 Force two-norm initial, final = 1.08561 6.38397e-05 Force max component initial, final = 0.987614 2.54491e-05 Final line search alpha, max atom move = 1 2.54491e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43405 | 0.43405 | 0.43405 | 0.0 | 79.78 Neigh | 0.050549 | 0.050549 | 0.050549 | 0.0 | 9.29 Comm | 0.017039 | 0.017039 | 0.017039 | 0.0 | 3.13 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.04178 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75777 -390.19647 -390.19647 -390.98398 -245.86209 -143.52378 -783.56608 -390.19647 0 75800 -390.20355 -390.20355 -0.57689402 11.334951 9.9458838 -23.011517 -390.20355 0 75900 -390.20445 -390.20445 -4.8237011 -8.1507192 0.84472878 -7.1651129 -390.20445 0 76000 -390.20446 -390.20446 -1.329851 0.010375802 -0.81446252 -3.1854663 -390.20446 0 76100 -390.20447 -390.20447 -1.6328512 -0.63469918 -2.2090443 -2.0548101 -390.20447 0 76200 -390.20447 -390.20447 -0.018193134 0.058226728 -0.25179139 0.13898526 -390.20447 0 76300 -390.20447 -390.20447 -0.049939189 0.13788274 -0.10921803 -0.17848227 -390.20447 0 76400 -390.20447 -390.20447 -0.014044607 -0.017875016 -0.022835468 -0.0014233364 -390.20447 0 76500 -390.20447 -390.20447 0.0047160573 0.0042402972 0.0043110547 0.00559682 -390.20447 0 76600 -390.20447 -390.20447 1.3762312e-05 -1.4897338e-05 -5.0136462e-05 0.00010632073 -390.20447 0 76700 -390.20447 -390.20447 1.2165763e-05 4.1150333e-06 1.3332885e-05 1.9049371e-05 -390.20447 0 76800 -390.20447 -390.20447 2.3291489e-07 2.4492182e-07 1.8137818e-07 2.7244468e-07 -390.20447 0 76879 -390.20447 -390.20447 -2.1965796e-09 -1.8196723e-09 -2.3438812e-09 -2.4261852e-09 -390.20447 0 Loop time of 1.04576 on 1 procs for 1102 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.196466236 -390.204469827 -390.204469827 Force two-norm initial, final = 1.01995 7.3541e-12 Force max component initial, final = 0.934672 2.89378e-12 Final line search alpha, max atom move = 1 2.89378e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88003 | 0.88003 | 0.88003 | 0.0 | 84.15 Neigh | 0.050313 | 0.050313 | 0.050313 | 0.0 | 4.81 Comm | 0.029541 | 0.029541 | 0.029541 | 0.0 | 2.82 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.11 Other | | 0.08456 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 115 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 : 76879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76879 -390.26991 -390.26991 -301.79405 -177.18793 -87.422738 -640.77146 -390.26991 0 76900 -390.27413 -390.27413 19.918451 15.29951 20.948938 23.506905 -390.27413 0 77000 -390.27467 -390.27467 1.044996 1.8564082 -2.6171825 3.8957624 -390.27467 0 77100 -390.27467 -390.27467 -0.21580303 -0.15705882 -0.22207645 -0.26827382 -390.27467 0 77200 -390.27467 -390.27467 -0.17689519 0.082426869 -0.34653109 -0.26658135 -390.27467 0 77300 -390.27467 -390.27467 -0.047282621 -0.042970467 -0.10334648 0.0044690852 -390.27467 0 77400 -390.27467 -390.27467 -0.0066272615 0.013587331 -0.006089302 -0.027379813 -390.27467 0 77500 -390.27467 -390.27467 -0.02105993 -0.010111825 -0.051483287 -0.0015846784 -390.27467 0 77600 -390.27467 -390.27467 -0.048701307 -0.028611108 -0.065435199 -0.052057615 -390.27467 0 77700 -390.27467 -390.27467 -0.0012598154 0.0052976084 0.0042105266 -0.013287581 -390.27467 0 77800 -390.27467 -390.27467 -0.0068880215 0.00075538414 -0.013223295 -0.0081961537 -390.27467 0 77890 -390.27467 -390.27467 -0.0022175509 -0.0076714979 0.0021489802 -0.0011301349 -390.27467 0 Loop time of 0.935057 on 1 procs for 1011 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269907251 -390.274669678 -390.274669678 Force two-norm initial, final = 0.822795 9.9832e-06 Force max component initial, final = 0.763827 9.14119e-06 Final line search alpha, max atom move = 1 9.14119e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80309 | 0.80309 | 0.80309 | 0.0 | 85.89 Neigh | 0.029831 | 0.029831 | 0.029831 | 0.0 | 3.19 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 2.72 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.11 Other | | 0.07541 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 76 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 : 77890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77890 -390.34021 -390.34021 -196.30533 -76.615559 -37.541362 -474.75906 -390.34021 0 77900 -390.34233 -390.34233 66.923513 -61.170024 -5.1582099 267.09877 -390.34233 0 78000 -390.34276 -390.34276 2.6265232 3.8714371 4.7374456 -0.72931321 -390.34276 0 78100 -390.34277 -390.34277 0.99672355 0.96827683 2.0201787 0.0017151499 -390.34277 0 78200 -390.34277 -390.34277 0.57642151 1.2445952 0.94478588 -0.46011656 -390.34277 0 78300 -390.34277 -390.34277 -0.34003319 -0.075945448 -0.88766472 -0.056489421 -390.34277 0 78400 -390.34277 -390.34277 0.033278709 0.049960563 -0.033623799 0.083499364 -390.34277 0 78500 -390.34277 -390.34277 0.0084615373 0.01097538 -0.0073746992 0.021783931 -390.34277 0 78516 -390.34277 -390.34277 0.024825852 0.028616931 0.031578896 0.014281728 -390.34277 0 Loop time of 0.63806 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340212564 -390.342771603 -390.342771603 Force two-norm initial, final = 0.594334 5.66489e-05 Force max component initial, final = 0.565686 3.76155e-05 Final line search alpha, max atom move = 1 3.76155e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53237 | 0.53237 | 0.53237 | 0.0 | 83.44 Neigh | 0.031718 | 0.031718 | 0.031718 | 0.0 | 4.97 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.92 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.11 Other | | 0.0545 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 68 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 : 78516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78516 -390.40124 -390.40124 -101.423 52.556234 -14.289836 -342.5354 -390.40124 0 78600 -390.40269 -390.40269 4.8783225 8.3936196 -3.0930545 9.3344023 -390.40269 0 78700 -390.40271 -390.40271 -1.1182848 -0.61468517 -1.1451942 -1.5949749 -390.40271 0 78800 -390.40271 -390.40271 0.1108794 0.12582622 0.18849903 0.018312932 -390.40271 0 78900 -390.40271 -390.40271 -0.099559927 -0.071881583 -0.17307194 -0.053726255 -390.40271 0 78915 -390.40271 -390.40271 0.024444154 0.0095815543 0.021307437 0.042443472 -390.40271 0 Loop time of 0.420707 on 1 procs for 399 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 = -390.401241924 -390.402706458 -390.402706458 Force two-norm initial, final = 0.428645 7.05967e-05 Force max component initial, final = 0.408033 5.05672e-05 Final line search alpha, max atom move = 1 5.05672e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34772 | 0.34772 | 0.34772 | 0.0 | 82.65 Neigh | 0.023961 | 0.023961 | 0.023961 | 0.0 | 5.70 Comm | 0.012334 | 0.012334 | 0.012334 | 0.0 | 2.93 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.12 Other | | 0.03611 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 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 : 78915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78915 -390.4522 -390.4522 -112.01567 51.822361 -32.746085 -355.12329 -390.4522 0 79000 -390.45417 -390.45417 -16.935472 -57.079013 5.5962913 0.67630709 -390.45417 0 79100 -390.45418 -390.45418 -0.59288663 -1.9730383 0.9135281 -0.71914971 -390.45418 0 79200 -390.45418 -390.45418 -0.22361484 0.24316601 -0.49060694 -0.42340359 -390.45418 0 79300 -390.45418 -390.45418 0.10265829 0.21560158 0.024831053 0.067542233 -390.45418 0 79338 -390.45418 -390.45418 0.024332243 0.017876894 0.01959361 0.035526226 -390.45418 0 Loop time of 0.437036 on 1 procs for 423 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452195826 -390.454182656 -390.454182656 Force two-norm initial, final = 0.446254 5.89895e-05 Force max component initial, final = 0.42297 4.23202e-05 Final line search alpha, max atom move = 1 4.23202e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36272 | 0.36272 | 0.36272 | 0.0 | 83.00 Neigh | 0.023202 | 0.023202 | 0.023202 | 0.0 | 5.31 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 2.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.10 Other | | 0.03791 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 79338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79338 -390.50111 -390.50111 -263.91608 -98.742776 -107.32485 -585.68062 -390.50111 0 79400 -390.50901 -390.50901 10.601954 11.206209 10.144849 10.454804 -390.50901 0 79500 -390.50924 -390.50924 18.326884 54.587903 -29.254597 29.647347 -390.50924 0 79600 -390.50927 -390.50927 -0.66172924 -0.37576359 -1.8504436 0.2410195 -390.50927 0 79700 -390.50927 -390.50927 -0.25755795 -0.12821304 -0.25088032 -0.39358049 -390.50927 0 79800 -390.50927 -390.50927 -0.0016780496 -0.0046889102 -0.0060166746 0.0056714361 -390.50927 0 79867 -390.50927 -390.50927 0.0019184566 0.013025753 -0.0047748588 -0.0024955245 -390.50927 0 Loop time of 0.577637 on 1 procs for 529 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501113736 -390.509274394 -390.509274394 Force two-norm initial, final = 0.746191 1.69863e-05 Force max component initial, final = 0.697434 1.54989e-05 Final line search alpha, max atom move = 1 1.54989e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45975 | 0.45975 | 0.45975 | 0.0 | 79.59 Neigh | 0.051442 | 0.051442 | 0.051442 | 0.0 | 8.91 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 3.04 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.04815 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 112 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 : 79867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79867 -390.57236 -390.57236 -390.12491 -188.02214 -171.87152 -810.48108 -390.57236 0 79900 -390.58513 -390.58513 -14.588633 -26.288264 -34.405027 16.927393 -390.58513 0 80000 -390.58619 -390.58619 -6.4559881 -15.370435 -1.6294645 -2.3680647 -390.58619 0 80100 -390.5862 -390.5862 0.37194393 0.72988546 0.029455695 0.35649064 -390.5862 0 80200 -390.5862 -390.5862 0.38989417 0.33227069 0.5352947 0.30211712 -390.5862 0 80300 -390.5862 -390.5862 -0.042078183 -0.091917193 -0.14819671 0.11387936 -390.5862 0 80400 -390.5862 -390.5862 -0.11712853 -0.051689269 -0.18418679 -0.11550953 -390.5862 0 80500 -390.5862 -390.5862 -0.10865437 -0.21247874 -0.07217725 -0.041307133 -390.5862 0 80600 -390.5862 -390.5862 -0.011959616 -0.011847044 -0.012072749 -0.011959055 -390.5862 0 80700 -390.5862 -390.5862 -0.00058022161 -0.00068138248 -0.00054469437 -0.00051458798 -390.5862 0 80728 -390.5862 -390.5862 -8.6677367e-06 -0.000342181 0.00021997989 9.6197908e-05 -390.5862 0 Loop time of 0.849353 on 1 procs for 861 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 = -390.572356166 -390.586197268 -390.586197268 Force two-norm initial, final = 1.04719 5.15579e-07 Force max component initial, final = 0.964462 4.0678e-07 Final line search alpha, max atom move = 1 4.0678e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71382 | 0.71382 | 0.71382 | 0.0 | 84.04 Neigh | 0.041947 | 0.041947 | 0.041947 | 0.0 | 4.94 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.82 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.11 Other | | 0.06859 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 94 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 : 80728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80728 -390.65991 -390.65991 -299.25563 -148.40599 -108.52099 -640.8399 -390.65991 0 80800 -390.66543 -390.66543 -47.696051 -32.162386 -46.871736 -64.054031 -390.66543 0 80900 -390.66557 -390.66557 -0.3303336 0.17350387 -1.5456644 0.38115972 -390.66557 0 81000 -390.66557 -390.66557 -0.87940021 -1.2217403 -1.2005143 -0.21594598 -390.66557 0 81100 -390.66557 -390.66557 -0.993714 -0.49318149 -1.7212766 -0.7666839 -390.66557 0 81200 -390.66557 -390.66557 0.14588657 0.12650445 0.091094984 0.22006029 -390.66557 0 81300 -390.66557 -390.66557 -0.062490478 -0.073291475 -0.036580555 -0.077599404 -390.66557 0 81400 -390.66557 -390.66557 -0.039474305 -0.051579539 -0.030591953 -0.036251423 -390.66557 0 81500 -390.66557 -390.66557 -0.027972211 -0.038538205 -0.067066553 0.021688125 -390.66557 0 81600 -390.66557 -390.66557 -0.026697549 -0.02030256 0.0042674851 -0.064057572 -390.66557 0 81700 -390.66557 -390.66557 -0.010594458 0.00041098942 -0.0059451658 -0.026249198 -390.66557 0 81800 -390.66557 -390.66557 0.0016808436 0.0036495902 0.00063550869 0.00075743193 -390.66557 0 81900 -390.66557 -390.66557 -5.6423199e-05 -6.7974803e-05 -4.9856612e-05 -5.143818e-05 -390.66557 0 82000 -390.66557 -390.66557 -1.3082087e-06 -1.3182548e-06 -1.4222022e-06 -1.1841691e-06 -390.66557 0 82069 -390.66557 -390.66557 -2.8870563e-09 -9.7517083e-10 -1.8723918e-09 -5.8136063e-09 -390.66557 0 Loop time of 1.26419 on 1 procs for 1341 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 = -390.65990698 -390.665573422 -390.665573422 Force two-norm initial, final = 0.818724 1.2607e-11 Force max component initial, final = 0.761975 6.91411e-12 Final line search alpha, max atom move = 1 6.91411e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 85.39 Neigh | 0.040987 | 0.040987 | 0.040987 | 0.0 | 3.24 Comm | 0.034653 | 0.034653 | 0.034653 | 0.0 | 2.74 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0013769 | 0.0013769 | 0.0013769 | 0.0 | 0.11 Other | | 0.1074 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82069 -390.72404 -390.72404 -220.18041 -163.77206 -56.677128 -440.09204 -390.72404 0 82100 -390.72595 -390.72595 26.646533 63.12754 -24.183477 40.995535 -390.72595 0 82200 -390.72612 -390.72612 -0.6446457 -3.6571815 2.386454 -0.66320962 -390.72612 0 82300 -390.72613 -390.72613 -0.41851347 -0.51475802 -0.28909243 -0.45168997 -390.72613 0 82400 -390.72613 -390.72613 0.1295116 0.14630383 0.12772004 0.11451092 -390.72613 0 82500 -390.72613 -390.72613 -0.00058783954 -0.0064362646 0.0037351763 0.00093756971 -390.72613 0 82537 -390.72613 -390.72613 0.0012037439 0.0012661428 -0.011372351 0.01371744 -390.72613 0 Loop time of 0.444481 on 1 procs for 468 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.724044274 -390.726131705 -390.726131705 Force two-norm initial, final = 0.576272 2.14299e-05 Force max component initial, final = 0.523056 1.63056e-05 Final line search alpha, max atom move = 1 1.63056e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37369 | 0.37369 | 0.37369 | 0.0 | 84.07 Neigh | 0.021779 | 0.021779 | 0.021779 | 0.0 | 4.90 Comm | 0.012587 | 0.012587 | 0.012587 | 0.0 | 2.83 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.03581 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 58 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 : 82537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82537 -390.76008 -390.76008 -143.01331 -150.13933 -16.489181 -262.41142 -390.76008 0 82600 -390.76066 -390.76066 8.7494048 17.913493 11.913989 -3.5792677 -390.76066 0 82700 -390.76068 -390.76068 -0.19573271 0.082988509 -0.64233746 -0.02784919 -390.76068 0 82800 -390.76069 -390.76069 -0.0087828731 0.035252023 -0.033648042 -0.027952601 -390.76069 0 82900 -390.76069 -390.76069 0.00082092742 0.00087286021 -8.8316817e-05 0.0016782389 -390.76069 0 83000 -390.76069 -390.76069 2.3681151e-06 1.5822125e-06 1.2846e-05 -7.3238679e-06 -390.76069 0 83100 -390.76069 -390.76069 -4.4002696e-07 -4.3195255e-07 3.29494e-07 -1.2176223e-06 -390.76069 0 83200 -390.76069 -390.76069 -9.6364272e-08 -6.2669471e-08 -1.4080012e-07 -8.5623225e-08 -390.76069 0 83290 -390.76069 -390.76069 2.5171081e-09 5.796897e-10 5.3917591e-09 1.5798756e-09 -390.76069 0 Loop time of 0.688624 on 1 procs for 753 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.760081597 -390.760685122 -390.760685122 Force two-norm initial, final = 0.365253 7.344e-12 Force max component initial, final = 0.311792 6.40437e-12 Final line search alpha, max atom move = 1 6.40437e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58312 | 0.58312 | 0.58312 | 0.0 | 84.68 Neigh | 0.024306 | 0.024306 | 0.024306 | 0.0 | 3.53 Comm | 0.024472 | 0.024472 | 0.024472 | 0.0 | 3.55 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.11 Other | | 0.05585 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 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 : 83290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83290 -390.77054 -390.77054 -44.071612 -77.892071 23.200312 -77.523077 -390.77054 0 83300 -390.77057 -390.77057 -3.7942018 12.332199 -38.031786 14.316982 -390.77057 0 83400 -390.77059 -390.77059 -1.5608446 -1.3796533 -1.6503305 -1.6525499 -390.77059 0 83500 -390.77059 -390.77059 0.034225524 0.14023287 -0.12001468 0.082458386 -390.77059 0 83600 -390.77059 -390.77059 0.00039078599 0.0022868951 -0.00055592131 -0.00055861585 -390.77059 0 83700 -390.77059 -390.77059 2.0273855e-05 -2.7559132e-05 -4.1093476e-05 0.00012947417 -390.77059 0 83800 -390.77059 -390.77059 1.2390396e-08 1.8051492e-08 5.213052e-09 1.3906645e-08 -390.77059 0 83900 -390.77059 -390.77059 -1.112678e-09 -1.3615864e-09 -8.4388194e-10 -1.1325656e-09 -390.77059 0 83930 -390.77059 -390.77059 -4.960968e-10 1.5823352e-10 -2.8217371e-09 1.1752132e-09 -390.77059 0 Loop time of 0.606008 on 1 procs for 640 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.77054241 -390.770590156 -390.770590156 Force two-norm initial, final = 0.134316 4.3247e-12 Force max component initial, final = 0.0925329 3.35164e-12 Final line search alpha, max atom move = 1 3.35164e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53154 | 0.53154 | 0.53154 | 0.0 | 87.71 Neigh | 0.0066943 | 0.0066943 | 0.0066943 | 0.0 | 1.10 Comm | 0.01575 | 0.01575 | 0.01575 | 0.0 | 2.60 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.11 Other | | 0.05124 | | | 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 83930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83930 -390.75925 -390.75925 50.450558 20.732695 41.673086 88.945891 -390.75925 0 84000 -390.75931 -390.75931 -1.1810664 -1.9862747 -0.34880126 -1.2081234 -390.75931 0 84100 -390.75931 -390.75931 -1.0525605 -0.7362464 -0.78477442 -1.6366607 -390.75931 0 84200 -390.75931 -390.75931 -0.84172407 -0.35969722 -0.90242658 -1.2630484 -390.75931 0 84300 -390.75931 -390.75931 -0.090015713 -0.16885764 -0.34002318 0.23883368 -390.75931 0 84400 -390.75931 -390.75931 0.035862721 0.080455335 0.060929086 -0.033796258 -390.75931 0 84500 -390.75931 -390.75931 -0.042904522 -0.061589914 -0.077247084 0.010123431 -390.75931 0 84600 -390.75931 -390.75931 0.00037675008 0.00024304547 0.00017040813 0.00071679666 -390.75931 0 84700 -390.75931 -390.75931 -8.7093205e-09 -4.1119773e-06 -1.5084648e-06 5.5943142e-06 -390.75931 0 84800 -390.75931 -390.75931 -2.8831125e-09 -7.1480128e-09 -2.0837456e-09 5.824208e-10 -390.75931 0 84829 -390.75931 -390.75931 8.9078114e-09 9.1195518e-09 -2.0809599e-09 1.9684842e-08 -390.75931 0 Loop time of 0.847554 on 1 procs for 899 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.759250636 -390.759307712 -390.759307712 Force two-norm initial, final = 0.120599 3.27022e-11 Force max component initial, final = 0.105659 2.33832e-11 Final line search alpha, max atom move = 1 2.33832e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74201 | 0.74201 | 0.74201 | 0.0 | 87.55 Neigh | 0.010029 | 0.010029 | 0.010029 | 0.0 | 1.18 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 2.65 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.11 Other | | 0.07194 | | | 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: 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 = 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 : 84829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84829 -390.74556 -390.74556 60.59857 5.5311071 68.135982 108.12862 -390.74556 0 84900 -390.74566 -390.74566 -9.1388455 -20.556709 -14.791969 7.9321422 -390.74566 0 85000 -390.74566 -390.74566 0.34462911 0.18479989 0.46675186 0.3823356 -390.74566 0 85100 -390.74566 -390.74566 0.30541463 0.49344663 0.08698843 0.33580883 -390.74566 0 85200 -390.74566 -390.74566 0.04312138 0.049179044 0.038284745 0.041900352 -390.74566 0 85285 -390.74566 -390.74566 -0.00022549442 5.0172575e-05 -0.00042809647 -0.00029855935 -390.74566 0 Loop time of 0.445876 on 1 procs for 456 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.745561931 -390.745658481 -390.745658481 Force two-norm initial, final = 0.15404 2.10472e-06 Force max component initial, final = 0.128454 5.08586e-07 Final line search alpha, max atom move = 1 5.08586e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 86.61 Neigh | 0.0073869 | 0.0073869 | 0.0073869 | 0.0 | 1.66 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 2.77 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.11 Other | | 0.03937 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 85285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85285 -390.71311 -390.71311 132.70072 47.629928 94.916513 255.55571 -390.71311 0 85300 -390.71348 -390.71348 14.121166 -3.0374374 18.523235 26.8777 -390.71348 0 85400 -390.71363 -390.71363 5.1026042 7.8738131 2.5662626 4.8677368 -390.71363 0 85500 -390.71363 -390.71363 -0.053147857 -0.031153134 -0.1337917 0.005501258 -390.71363 0 85600 -390.71363 -390.71363 -0.041352272 -0.12025919 0.068533213 -0.07233084 -390.71363 0 85700 -390.71363 -390.71363 -0.0040360805 -0.0037942183 -0.0036868046 -0.0046272186 -390.71363 0 85800 -390.71363 -390.71363 -9.3807958e-06 -2.2432267e-06 -7.9235751e-05 5.333659e-05 -390.71363 0 85900 -390.71363 -390.71363 1.8501964e-05 1.8952425e-05 2.1582054e-05 1.4971414e-05 -390.71363 0 86000 -390.71363 -390.71363 -9.3845649e-07 -9.3802114e-07 -9.0727983e-07 -9.700685e-07 -390.71363 0 86100 -390.71363 -390.71363 -2.6114242e-09 2.8312892e-09 -9.332888e-09 -1.3326739e-09 -390.71363 0 86115 -390.71363 -390.71363 -3.9939693e-09 2.2725432e-08 -3.110488e-08 -3.6024598e-09 -390.71363 0 Loop time of 0.796597 on 1 procs for 830 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 = -390.713110568 -390.713634631 -390.713634631 Force two-norm initial, final = 0.333771 4.66725e-11 Force max component initial, final = 0.303616 3.69612e-11 Final line search alpha, max atom move = 1 3.69612e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68784 | 0.68784 | 0.68784 | 0.0 | 86.35 Neigh | 0.018173 | 0.018173 | 0.018173 | 0.0 | 2.28 Comm | 0.022122 | 0.022122 | 0.022122 | 0.0 | 2.78 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.11 Other | | 0.06739 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 86115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86115 -390.67005 -390.67005 179.40285 65.514258 96.024771 376.66953 -390.67005 0 86200 -390.67132 -390.67132 0.61353159 -5.1018574 3.4436741 3.498778 -390.67132 0 86300 -390.67135 -390.67135 1.1293488 1.0628775 0.43031137 1.8948575 -390.67135 0 86400 -390.67135 -390.67135 -0.9574621 -0.24165645 -1.2750149 -1.355715 -390.67135 0 86500 -390.67135 -390.67135 -0.0041668057 -0.020621417 -0.028762231 0.036883231 -390.67135 0 86597 -390.67135 -390.67135 0.011500241 0.013615179 0.014091422 0.0067941228 -390.67135 0 Loop time of 0.472662 on 1 procs for 482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.670045179 -390.671351554 -390.671351554 Force two-norm initial, final = 0.477132 3.28671e-05 Force max component initial, final = 0.447581 1.675e-05 Final line search alpha, max atom move = 1 1.675e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3828 | 0.3828 | 0.3828 | 0.0 | 80.99 Neigh | 0.039449 | 0.039449 | 0.039449 | 0.0 | 8.35 Comm | 0.013902 | 0.013902 | 0.013902 | 0.0 | 2.94 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.10 Other | | 0.03596 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 96 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 : 86597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86597 -390.62896 -390.62896 209.08434 94.563278 82.856581 449.83317 -390.62896 0 86600 -390.62911 -390.62911 123.13881 116.57782 119.37155 133.46706 -390.62911 0 86700 -390.63112 -390.63112 -1.7958235 -1.1747801 -2.9618023 -1.250888 -390.63112 0 86800 -390.63115 -390.63115 2.1940537 2.4954349 2.556366 1.5303603 -390.63115 0 86900 -390.63115 -390.63115 -0.12094551 -0.27930809 -0.10827669 0.024748243 -390.63115 0 87000 -390.63115 -390.63115 0.16727757 -0.28374563 0.4441414 0.34143694 -390.63115 0 87100 -390.63115 -390.63115 0.0063272976 0.01817335 0.0002104266 0.00059811573 -390.63115 0 87200 -390.63115 -390.63115 0.0045810094 0.0093863366 -0.0053174416 0.0096741332 -390.63115 0 87300 -390.63115 -390.63115 1.6284311e-05 -0.00025593196 0.00017245167 0.00013233322 -390.63115 0 87400 -390.63115 -390.63115 1.8250931e-08 6.1767555e-08 -2.0943883e-08 1.392912e-08 -390.63115 0 87500 -390.63115 -390.63115 4.297341e-09 9.662473e-09 1.0176522e-08 -6.9469715e-09 -390.63115 0 87586 -390.63115 -390.63115 5.6779798e-10 5.8253974e-10 1.2092557e-09 -8.8401506e-11 -390.63115 0 Loop time of 0.930004 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.628956481 -390.631152665 -390.631152665 Force two-norm initial, final = 0.567662 1.86184e-12 Force max component initial, final = 0.534649 1.43797e-12 Final line search alpha, max atom move = 1 1.43797e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79159 | 0.79159 | 0.79159 | 0.0 | 85.12 Neigh | 0.038758 | 0.038758 | 0.038758 | 0.0 | 4.17 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 2.73 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.10 Other | | 0.07314 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87586 -390.59918 -390.59918 131.59068 16.852862 69.919231 307.99994 -390.59918 0 87600 -390.5998 -390.5998 -8.2978875 -14.374117 -8.9076478 -1.6118977 -390.5998 0 87700 -390.60001 -390.60001 5.2810465 7.2703413 4.8594472 3.7133509 -390.60001 0 87800 -390.60001 -390.60001 0.10688157 0.12021265 0.048476537 0.15195553 -390.60001 0 87900 -390.60001 -390.60001 0.3230827 0.14495627 0.35556955 0.46872227 -390.60001 0 88000 -390.60001 -390.60001 -0.057244832 -0.045506374 -0.051611238 -0.074616884 -390.60001 0 88100 -390.60001 -390.60001 -0.0097110446 -0.011021626 -0.015005526 -0.0031059824 -390.60001 0 88200 -390.60001 -390.60001 0.014369374 0.012439128 0.018719001 0.011949992 -390.60001 0 88300 -390.60001 -390.60001 0.0057703232 0.01267555 -0.0062632211 0.010898641 -390.60001 0 88400 -390.60001 -390.60001 0.00034056224 0.00020514141 0.00029368787 0.00052285743 -390.60001 0 88500 -390.60001 -390.60001 1.09269e-08 -1.0069278e-07 -2.5894543e-08 1.5936802e-07 -390.60001 0 88600 -390.60001 -390.60001 2.487536e-08 6.6228203e-09 8.2600719e-08 -1.459746e-08 -390.60001 0 88655 -390.60001 -390.60001 2.735142e-09 3.4093942e-09 2.1214102e-09 2.6746215e-09 -390.60001 0 Loop time of 0.927395 on 1 procs for 1069 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.599178939 -390.600011715 -390.600011715 Force two-norm initial, final = 0.38344 6.20042e-12 Force max component initial, final = 0.366189 4.05444e-12 Final line search alpha, max atom move = 1 4.05444e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80579 | 0.80579 | 0.80579 | 0.0 | 86.89 Neigh | 0.024583 | 0.024583 | 0.024583 | 0.0 | 2.65 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.65 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.07127 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 88655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88655 -390.57193 -390.57193 -43.227269 -196.92504 53.770571 13.472659 -390.57193 0 88700 -390.57201 -390.57201 -0.019890714 0.068525258 0.030032671 -0.15823007 -390.57201 0 88800 -390.57201 -390.57201 -0.05029217 -0.03703865 -0.035625417 -0.078212443 -390.57201 0 88900 -390.57201 -390.57201 -0.0448164 -0.062316598 -0.037538564 -0.034594039 -390.57201 0 89000 -390.57201 -390.57201 -0.013635056 -0.013651212 -0.014001099 -0.013252856 -390.57201 0 89100 -390.57201 -390.57201 -3.7103673e-05 -3.4079381e-05 9.3493182e-06 -8.6580957e-05 -390.57201 0 89200 -390.57201 -390.57201 -5.8652209e-06 4.305334e-06 -9.9960339e-06 -1.1904963e-05 -390.57201 0 89300 -390.57201 -390.57201 1.8125641e-08 6.052401e-08 -1.9547909e-08 1.3400823e-08 -390.57201 0 89356 -390.57201 -390.57201 5.3980612e-10 -1.6522171e-09 2.7254487e-10 2.9990906e-09 -390.57201 0 Loop time of 0.613966 on 1 procs for 701 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.571934504 -390.572012902 -390.572012902 Force two-norm initial, final = 0.244599 6.27957e-12 Force max component initial, final = 0.234171 3.56589e-12 Final line search alpha, max atom move = 1 3.56589e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54412 | 0.54412 | 0.54412 | 0.0 | 88.62 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.35 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 2.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.12 Other | | 0.05065 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 89356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89356 -390.5446 -390.5446 -87.797333 -238.48381 34.776405 -59.684591 -390.5446 0 89400 -390.54479 -390.54479 -1.1332126 -1.4789285 -2.5263681 0.60565891 -390.54479 0 89500 -390.54479 -390.54479 0.20964825 1.5415648 -0.28798469 -0.6246354 -390.54479 0 89600 -390.54479 -390.54479 -0.0013823146 -0.013612815 0.009423707 4.2164376e-05 -390.54479 0 89700 -390.54479 -390.54479 -0.013225263 -0.017563736 -0.013322941 -0.0087891138 -390.54479 0 89800 -390.54479 -390.54479 -0.00074592483 -0.00071105499 -0.00067016832 -0.00085655119 -390.54479 0 89900 -390.54479 -390.54479 -2.275084e-05 6.1658867e-05 -0.00031342496 0.00018351357 -390.54479 0 90000 -390.54479 -390.54479 -2.5176648e-07 -4.1684088e-07 -6.4676907e-08 -2.7378165e-07 -390.54479 0 90100 -390.54479 -390.54479 -1.507748e-07 -2.0142994e-07 -2.376173e-07 -1.3277152e-08 -390.54479 0 90200 -390.54479 -390.54479 1.046375e-08 1.971197e-08 3.4754718e-09 8.2038076e-09 -390.54479 0 90300 -390.54479 -390.54479 -1.1809713e-09 -1.007188e-09 -1.3675334e-09 -1.1681927e-09 -390.54479 0 90331 -390.54479 -390.54479 -3.3779838e-09 -1.9596371e-09 -3.5699352e-09 -4.604379e-09 -390.54479 0 Loop time of 0.855657 on 1 procs for 975 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544598187 -390.544793475 -390.544793475 Force two-norm initial, final = 0.298562 7.4809e-12 Force max component initial, final = 0.283574 5.47415e-12 Final line search alpha, max atom move = 1 5.47415e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75067 | 0.75067 | 0.75067 | 0.0 | 87.73 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 1.38 Comm | 0.022697 | 0.022697 | 0.022697 | 0.0 | 2.65 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.11 Other | | 0.06935 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 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 : 90331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90331 -390.5191 -390.5191 -42.541624 -141.27998 20.323194 -6.6680867 -390.5191 0 90400 -390.51915 -390.51915 0.27372567 -0.19199327 0.29762596 0.71554433 -390.51915 0 90500 -390.51915 -390.51915 0.035766796 0.0099571519 -0.032599861 0.1299431 -390.51915 0 90562 -390.51915 -390.51915 0.0088182648 -0.0017085122 0.006967117 0.02119619 -390.51915 0 Loop time of 0.190838 on 1 procs for 231 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51910133 -390.519146219 -390.519146219 Force two-norm initial, final = 0.171146 3.63126e-05 Force max component initial, final = 0.167973 2.51984e-05 Final line search alpha, max atom move = 1 2.51984e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16896 | 0.16896 | 0.16896 | 0.0 | 88.54 Neigh | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.74 Comm | 0.0049706 | 0.0049706 | 0.0049706 | 0.0 | 2.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.10 Other | | 0.01527 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 90562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90562 -390.4964 -390.4964 47.728162 29.49527 10.455777 103.23344 -390.4964 0 90600 -390.49647 -390.49647 -0.87942719 -0.77776486 -0.68548933 -1.1750274 -390.49647 0 90700 -390.49648 -390.49648 -1.157957 -1.9536923 -0.34226145 -1.1779173 -390.49648 0 90800 -390.49648 -390.49648 -1.2293781 -2.0254651 -0.47199518 -1.190674 -390.49648 0 90900 -390.49648 -390.49648 -0.62227492 -1.0059907 -0.39487491 -0.4659591 -390.49648 0 91000 -390.49648 -390.49648 0.09416139 0.14261999 0.065693355 0.074170829 -390.49648 0 91100 -390.49648 -390.49648 -0.094870267 -0.19990576 -0.059006662 -0.025698382 -390.49648 0 91200 -390.49648 -390.49648 -0.018398305 -0.019920134 0.025541931 -0.06081671 -390.49648 0 91210 -390.49648 -390.49648 -0.026332535 -0.031806669 -0.035614769 -0.011576167 -390.49648 0 Loop time of 0.584046 on 1 procs for 648 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 = -390.496400814 -390.496477849 -390.496477849 Force two-norm initial, final = 0.130188 6.53877e-05 Force max component initial, final = 0.122731 4.23456e-05 Final line search alpha, max atom move = 1 4.23456e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51135 | 0.51135 | 0.51135 | 0.0 | 87.55 Neigh | 0.0086176 | 0.0086176 | 0.0086176 | 0.0 | 1.48 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.64 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.12 Other | | 0.04781 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 91210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91210 -390.47856 -390.47856 125.53057 183.53306 -2.2424132 195.30105 -390.47856 0 91300 -390.47896 -390.47896 -1.1102069 0.22365243 -3.8053909 0.25111766 -390.47896 0 91400 -390.47896 -390.47896 -0.22207967 -0.3530377 -0.16834042 -0.14486087 -390.47896 0 91500 -390.47896 -390.47896 0.12134754 -0.12065014 0.23588311 0.24880965 -390.47896 0 91600 -390.47896 -390.47896 -0.0060136417 -0.0044201627 -0.0079477412 -0.0056730211 -390.47896 0 91616 -390.47896 -390.47896 -0.0028780411 0.0077669802 -0.011842019 -0.0045590847 -390.47896 0 Loop time of 0.370245 on 1 procs for 406 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478558965 -390.478961989 -390.478961989 Force two-norm initial, final = 0.323176 1.83007e-05 Force max component initial, final = 0.232202 1.40844e-05 Final line search alpha, max atom move = 1 1.40844e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3134 | 0.3134 | 0.3134 | 0.0 | 84.65 Neigh | 0.017071 | 0.017071 | 0.017071 | 0.0 | 4.61 Comm | 0.010293 | 0.010293 | 0.010293 | 0.0 | 2.78 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.11 Other | | 0.029 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 44 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 : 91616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91616 -390.46827 -390.46827 132.7855 230.17023 -22.504185 190.69046 -390.46827 0 91700 -390.46869 -390.46869 6.5343663 6.2335576 6.2684789 7.1010625 -390.46869 0 91800 -390.4687 -390.4687 1.0010597 1.650414 0.20924471 1.1435204 -390.4687 0 91900 -390.4687 -390.4687 -0.0022811163 0.061619632 -0.093452096 0.024989114 -390.4687 0 92000 -390.4687 -390.4687 -0.0019913221 0.0042375651 -0.001871557 -0.0083399742 -390.4687 0 92100 -390.4687 -390.4687 -2.1474925e-06 2.2044799e-05 -8.6474735e-06 -1.9839803e-05 -390.4687 0 92200 -390.4687 -390.4687 -1.3940351e-07 -9.7547731e-08 -1.1940736e-07 -2.0125543e-07 -390.4687 0 92280 -390.4687 -390.4687 1.770616e-07 2.1492427e-07 1.5589981e-07 1.6036072e-07 -390.4687 0 Loop time of 0.59563 on 1 procs for 664 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468269243 -390.468701136 -390.468701136 Force two-norm initial, final = 0.35993 3.71965e-10 Force max component initial, final = 0.273709 2.5556e-10 Final line search alpha, max atom move = 1 2.5556e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50955 | 0.50955 | 0.50955 | 0.0 | 85.55 Neigh | 0.022745 | 0.022745 | 0.022745 | 0.0 | 3.82 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.83 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.04575 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 54 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 : 92280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92280 -390.46703 -390.46703 23.325074 105.68544 -43.824121 8.1139035 -390.46703 0 92300 -390.46705 -390.46705 0.70907704 2.2871419 -0.13546284 -0.024447969 -390.46705 0 92400 -390.46705 -390.46705 -0.027278229 -0.012240704 -0.060278751 -0.0093152334 -390.46705 0 92500 -390.46705 -390.46705 -0.00015429833 -9.4067138e-05 -0.00038269115 1.3863302e-05 -390.46705 0 92600 -390.46705 -390.46705 -5.335531e-06 -7.1668088e-06 -3.9048289e-06 -4.9349553e-06 -390.46705 0 92700 -390.46705 -390.46705 -2.9946471e-07 -2.9363092e-07 -3.1305547e-07 -2.9170773e-07 -390.46705 0 92800 -390.46705 -390.46705 2.5602643e-08 -8.0542366e-09 6.0265082e-08 2.4597085e-08 -390.46705 0 92819 -390.46705 -390.46705 -4.4070054e-10 1.0764349e-09 4.6541076e-09 -7.0526441e-09 -390.46705 0 Loop time of 0.500365 on 1 procs for 539 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467031934 -390.46705199 -390.46705199 Force two-norm initial, final = 0.136928 1.15385e-11 Force max component initial, final = 0.125703 8.38882e-12 Final line search alpha, max atom move = 1 8.38882e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44526 | 0.44526 | 0.44526 | 0.0 | 88.99 Neigh | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.16 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 2.66 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04031 | | | 8.06 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: 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 = 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 : 92819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92819 -390.47743 -390.47743 -126.24183 -70.071496 -51.259057 -257.39493 -390.47743 0 92900 -390.47884 -390.47884 18.395885 30.713366 3.6788498 20.79544 -390.47884 0 93000 -390.47889 -390.47889 -2.6105634 -2.7999182 -2.2180684 -2.8137036 -390.47889 0 93100 -390.47889 -390.47889 -0.59876853 -0.27725046 -0.93231138 -0.58674375 -390.47889 0 93200 -390.47889 -390.47889 -0.0024209178 0.065633382 -0.10114756 0.028251427 -390.47889 0 93300 -390.47889 -390.47889 -0.064376719 -0.062948228 -0.07360443 -0.056577501 -390.47889 0 93400 -390.47889 -390.47889 0.024114888 0.028558561 0.030401653 0.013384449 -390.47889 0 93500 -390.47889 -390.47889 -0.0032141686 0.0091392387 -0.00079163728 -0.017990107 -390.47889 0 93600 -390.47889 -390.47889 4.7688956e-06 0.00013372282 -0.00017523218 5.5816049e-05 -390.47889 0 93700 -390.47889 -390.47889 4.8780945e-06 3.106522e-06 9.9159569e-06 1.6118046e-06 -390.47889 0 93800 -390.47889 -390.47889 2.7585141e-07 3.6613063e-07 -1.6748646e-08 4.7817224e-07 -390.47889 0 93900 -390.47889 -390.47889 1.9612747e-08 -1.7019184e-08 4.6044227e-08 2.9813199e-08 -390.47889 0 93916 -390.47889 -390.47889 3.2414495e-09 4.2096014e-09 1.2450069e-09 4.2697403e-09 -390.47889 0 Loop time of 0.976448 on 1 procs for 1097 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 = -390.477429087 -390.478887173 -390.478887173 Force two-norm initial, final = 0.337142 1.20499e-11 Force max component initial, final = 0.306156 5.07886e-12 Final line search alpha, max atom move = 1 5.07886e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84185 | 0.84185 | 0.84185 | 0.0 | 86.22 Neigh | 0.030211 | 0.030211 | 0.030211 | 0.0 | 3.09 Comm | 0.02757 | 0.02757 | 0.02757 | 0.0 | 2.82 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.10 Other | | 0.07558 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 93916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93916 -390.5015 -390.5015 -134.83997 -59.005925 -63.026793 -282.48719 -390.5015 0 94000 -390.50284 -390.50284 0.44512446 0.037441087 -0.61742454 1.9153568 -390.50284 0 94100 -390.50287 -390.50287 0.75688389 0.23591642 1.2144908 0.82024444 -390.50287 0 94200 -390.50287 -390.50287 0.029189885 0.0098711788 0.036316005 0.041382472 -390.50287 0 94300 -390.50287 -390.50287 -0.054253069 -0.12342784 -0.30571086 0.26637949 -390.50287 0 94400 -390.50287 -390.50287 -0.00020107491 0.0060577917 -0.0046456741 -0.0020153423 -390.50287 0 94500 -390.50287 -390.50287 -0.001161068 0.0051051153 -0.00018195625 -0.008406363 -390.50287 0 94600 -390.50287 -390.50287 -0.00085909227 -0.0010527428 -0.00092914269 -0.00059539133 -390.50287 0 94700 -390.50287 -390.50287 -2.3882864e-06 -1.488197e-05 -4.0173091e-06 1.173442e-05 -390.50287 0 94800 -390.50287 -390.50287 2.3569024e-09 -1.5394009e-08 1.3900792e-08 8.5639238e-09 -390.50287 0 94900 -390.50287 -390.50287 2.1141014e-09 -8.8091636e-10 5.2066205e-09 2.0166001e-09 -390.50287 0 94948 -390.50287 -390.50287 -2.5814468e-09 -4.0222195e-09 -2.9954705e-09 -7.2665044e-10 -390.50287 0 Loop time of 1.1208 on 1 procs for 1032 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501498724 -390.502869413 -390.502869413 Force two-norm initial, final = 0.36478 6.64328e-12 Force max component initial, final = 0.335903 4.78164e-12 Final line search alpha, max atom move = 1 4.78164e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97285 | 0.97285 | 0.97285 | 0.0 | 86.80 Neigh | 0.024591 | 0.024591 | 0.024591 | 0.0 | 2.19 Comm | 0.042416 | 0.042416 | 0.042416 | 0.0 | 3.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.10 Other | | 0.0797 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 94948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94948 -390.52636 -390.52636 -88.170953 -6.3646318 -74.021783 -184.12644 -390.52636 0 95000 -390.52682 -390.52682 -0.10424976 -0.85925972 -6.6894668 7.2359772 -390.52682 0 95100 -390.52685 -390.52685 1.1195188 1.2989036 0.58649724 1.4731554 -390.52685 0 95200 -390.52685 -390.52685 0.10661336 0.13974341 0.11847899 0.061617669 -390.52685 0 95300 -390.52685 -390.52685 0.028711655 0.24978154 0.3426887 -0.50633528 -390.52685 0 95400 -390.52685 -390.52685 0.01437899 0.0053564626 0.057395121 -0.019614615 -390.52685 0 95500 -390.52685 -390.52685 0.0026176097 0.0023597453 0.0042363835 0.0012567004 -390.52685 0 95600 -390.52685 -390.52685 0.0028319059 0.0062816242 -0.0021797236 0.0043938171 -390.52685 0 95700 -390.52685 -390.52685 9.6501784e-05 -5.3945144e-05 -4.5863214e-06 0.00034803682 -390.52685 0 95800 -390.52685 -390.52685 0.00074791501 0.00091263328 0.00048305386 0.0008480579 -390.52685 0 95900 -390.52685 -390.52685 1.1934131e-06 -1.1411169e-06 7.7106632e-06 -2.9893071e-06 -390.52685 0 95986 -390.52685 -390.52685 8.1571571e-08 -5.9326368e-07 3.5618841e-07 4.8178999e-07 -390.52685 0 Loop time of 1.71357 on 1 procs for 1038 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526358423 -390.526851389 -390.526851389 Force two-norm initial, final = 0.243872 1.43457e-09 Force max component initial, final = 0.218886 7.05109e-10 Final line search alpha, max atom move = 1 7.05109e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 86.23 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 1.55 Comm | 0.040886 | 0.040886 | 0.040886 | 0.0 | 2.39 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.07 Other | | 0.1671 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 64 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 : 95986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95986 -390.5406 -390.5406 -39.676838 29.874525 -66.016605 -82.888435 -390.5406 0 96000 -390.54067 -390.54067 -4.1794444 -4.6755622 -0.8631621 -6.9996089 -390.54067 0 96100 -390.54069 -390.54069 -0.71845731 -1.224462 -0.66348738 -0.26742258 -390.54069 0 96200 -390.54069 -390.54069 -0.23102906 -0.015506065 -0.3435359 -0.33404523 -390.54069 0 96300 -390.54069 -390.54069 -0.2446393 -0.31847373 -0.46590574 0.05046156 -390.54069 0 96400 -390.54069 -390.54069 -0.0037294799 -0.038019901 -0.013776172 0.040607633 -390.54069 0 96500 -390.54069 -390.54069 -0.06632845 -0.095252209 -0.019362414 -0.084370727 -390.54069 0 96600 -390.54069 -390.54069 -0.019609936 -0.013216774 -0.021601189 -0.024011844 -390.54069 0 96700 -390.54069 -390.54069 0.00025014349 -0.0061148939 0.0049758376 0.0018894868 -390.54069 0 96800 -390.54069 -390.54069 -2.7481055e-06 -7.6919961e-06 2.2565718e-06 -2.8088921e-06 -390.54069 0 96900 -390.54069 -390.54069 -5.9803964e-08 -6.4140159e-08 -5.7519723e-08 -5.775201e-08 -390.54069 0 96909 -390.54069 -390.54069 -1.471895e-08 2.2085597e-08 -6.0164777e-09 -6.022597e-08 -390.54069 0 Loop time of 1.30199 on 1 procs for 923 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540596669 -390.540694369 -390.540694369 Force two-norm initial, final = 0.133599 9.30578e-11 Force max component initial, final = 0.0985214 7.15865e-11 Final line search alpha, max atom move = 1 7.15865e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 86.18 Neigh | 0.020371 | 0.020371 | 0.020371 | 0.0 | 1.56 Comm | 0.032982 | 0.032982 | 0.032982 | 0.0 | 2.53 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.09 Other | | 0.1251 | | | 9.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 96909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96909 -390.53904 -390.53904 3.9053816 57.662504 -55.24559 9.2992315 -390.53904 0 97000 -390.53905 -390.53905 -0.044704542 -0.0074645195 -0.06960643 -0.057042675 -390.53905 0 97100 -390.53905 -390.53905 -0.022133122 0.0061192942 -0.04715073 -0.025367931 -390.53905 0 97200 -390.53905 -390.53905 -0.028515351 -0.010613265 -0.062603676 -0.01232911 -390.53905 0 97300 -390.53905 -390.53905 -9.8484899e-05 -0.0012369794 0.0016010832 -0.00065955855 -390.53905 0 97400 -390.53905 -390.53905 -1.3341742e-07 8.1680632e-07 -1.1444871e-06 -7.2571488e-08 -390.53905 0 97500 -390.53905 -390.53905 -1.508248e-08 1.3206387e-07 -5.89665e-08 -1.1834481e-07 -390.53905 0 97536 -390.53905 -390.53905 -1.7292041e-08 -1.5381336e-08 -1.4856926e-08 -2.1637862e-08 -390.53905 0 Loop time of 0.947655 on 1 procs for 627 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539040227 -390.539047131 -390.539047131 Force two-norm initial, final = 0.0955854 3.75762e-11 Force max component initial, final = 0.0685332 2.5717e-11 Final line search alpha, max atom move = 1 2.5717e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83318 | 0.83318 | 0.83318 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034143 | 0.034143 | 0.034143 | 0.0 | 3.60 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.08 Other | | 0.07945 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 97536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97536 -390.51858 -390.51858 62.259162 91.295727 -34.881684 130.36344 -390.51858 0 97600 -390.5188 -390.5188 0.87308776 1.983434 0.44782245 0.18800688 -390.5188 0 97700 -390.51882 -390.51882 0.048265867 1.1493491 -1.0414658 0.03691428 -390.51882 0 97800 -390.51882 -390.51882 -0.21282717 -0.59600369 -0.62407043 0.5815926 -390.51882 0 97900 -390.51882 -390.51882 -0.0025842998 -0.0031998321 0.056037524 -0.060590591 -390.51882 0 98000 -390.51882 -390.51882 -0.015071701 -0.019354014 -0.010464698 -0.015396391 -390.51882 0 98013 -390.51882 -390.51882 0.0040794931 -0.0087143805 0.018557021 0.002395839 -390.51882 0 Loop time of 0.673871 on 1 procs for 477 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518575513 -390.518818874 -390.518818874 Force two-norm initial, final = 0.198213 2.89887e-05 Force max component initial, final = 0.154941 2.20602e-05 Final line search alpha, max atom move = 1 2.20602e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57634 | 0.57634 | 0.57634 | 0.0 | 85.53 Neigh | 0.031855 | 0.031855 | 0.031855 | 0.0 | 4.73 Comm | 0.012586 | 0.012586 | 0.012586 | 0.0 | 1.87 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.07 Other | | 0.05252 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 98013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98013 -390.47717 -390.47717 137.4476 114.60956 -2.2395899 299.97282 -390.47717 0 98100 -390.47855 -390.47855 -11.585744 -13.919978 -11.461887 -9.3753651 -390.47855 0 98200 -390.47858 -390.47858 1.44628 1.6231394 0.47630533 2.2393954 -390.47858 0 98300 -390.47858 -390.47858 -0.3119639 -0.092185494 0.22637488 -1.0700811 -390.47858 0 98400 -390.47858 -390.47858 0.13941231 0.33533381 0.059571255 0.02333187 -390.47858 0 98500 -390.47858 -390.47858 0.010379777 0.024123379 -0.0081340093 0.015149961 -390.47858 0 98543 -390.47858 -390.47858 0.00031142988 0.0046436 -0.0078932262 0.0041839158 -390.47858 0 Loop time of 0.710235 on 1 procs for 530 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477172694 -390.478581526 -390.478581526 Force two-norm initial, final = 0.394951 1.20426e-05 Force max component initial, final = 0.356565 9.38556e-06 Final line search alpha, max atom move = 1 9.38556e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60639 | 0.60639 | 0.60639 | 0.0 | 85.38 Neigh | 0.028742 | 0.028742 | 0.028742 | 0.0 | 4.05 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 2.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.08 Other | | 0.05932 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 98543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98543 -390.41994 -390.41994 214.96411 107.3562 42.086268 495.44985 -390.41994 0 98600 -390.42441 -390.42441 -17.531999 0.21222977 -35.429858 -17.378369 -390.42441 0 98700 -390.42464 -390.42464 -1.980685 -1.4343395 -2.8233891 -1.6843262 -390.42464 0 98800 -390.42464 -390.42464 -0.38696294 -2.1190133 0.26936101 0.68876351 -390.42464 0 98900 -390.42464 -390.42464 -0.66839997 -1.2181223 0.87667707 -1.6637547 -390.42464 0 99000 -390.42464 -390.42464 -0.57208297 -1.1236869 -0.4899447 -0.10261727 -390.42464 0 99100 -390.42464 -390.42464 -0.25627275 0.17744373 -0.61272881 -0.33353317 -390.42464 0 99200 -390.42464 -390.42464 -0.24009424 -0.2858491 -0.050480821 -0.3839528 -390.42464 0 99300 -390.42464 -390.42464 0.031632272 -0.0050985897 0.057180313 0.042815093 -390.42464 0 99400 -390.42464 -390.42464 0.0013882663 0.011486362 -0.01012987 0.0028083061 -390.42464 0 99500 -390.42464 -390.42464 -0.0052706404 -0.020067923 0.0046273305 -0.00037132864 -390.42464 0 99600 -390.42464 -390.42464 0.0058735417 0.0054236389 0.005588993 0.0066079931 -390.42464 0 99700 -390.42464 -390.42464 1.3589272e-06 -8.0734038e-07 3.0251119e-06 1.8590101e-06 -390.42464 0 99800 -390.42464 -390.42464 3.598754e-07 3.1276797e-07 4.4092895e-07 3.2592929e-07 -390.42464 0 99830 -390.42464 -390.42464 -3.8298496e-09 2.0306212e-08 -9.5637466e-09 -2.2232014e-08 -390.42464 0 Loop time of 1.85402 on 1 procs for 1287 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419940972 -390.424643594 -390.424643594 Force two-norm initial, final = 0.629232 4.43824e-11 Force max component initial, final = 0.589075 2.64295e-11 Final line search alpha, max atom move = 1 2.64295e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5716 | 1.5716 | 1.5716 | 0.0 | 84.77 Neigh | 0.046283 | 0.046283 | 0.046283 | 0.0 | 2.50 Comm | 0.075484 | 0.075484 | 0.075484 | 0.0 | 4.07 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.07 Other | | 0.1591 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 100 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 : 99830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99830 -390.36503 -390.36503 296.23173 114.40496 100.55552 673.73471 -390.36503 0 99900 -390.37684 -390.37684 7.01715 11.172362 21.075602 -11.196514 -390.37684 0 100000 -390.37733 -390.37733 3.3813361 9.5585491 5.6339638 -5.0485047 -390.37733 0 100100 -390.37734 -390.37734 5.2902126 10.515471 2.231333 3.1238341 -390.37734 0 100200 -390.37734 -390.37734 -0.22910749 -1.6094741 1.015269 -0.093117355 -390.37734 0 100300 -390.37734 -390.37734 0.033442006 0.13043158 0.024829255 -0.054934818 -390.37734 0 100400 -390.37734 -390.37734 0.013342649 0.0067085337 0.022587633 0.01073178 -390.37734 0 100500 -390.37734 -390.37734 0.00029673829 0.00041467303 0.00017327138 0.00030227047 -390.37734 0 100600 -390.37734 -390.37734 1.5827875e-05 4.3535289e-06 2.0778976e-05 2.2351119e-05 -390.37734 0 100700 -390.37734 -390.37734 -2.612106e-09 -6.9516669e-11 -7.6357994e-10 -7.0032213e-09 -390.37734 0 100800 -390.37734 -390.37734 1.0473155e-08 1.2773028e-08 1.0595843e-08 8.050593e-09 -390.37734 0 100822 -390.37734 -390.37734 -2.1458796e-10 1.6538568e-10 -7.210143e-10 -8.8135267e-11 -390.37734 0 Loop time of 1.92711 on 1 procs for 992 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365031924 -390.377344245 -390.377344245 Force two-norm initial, final = 0.857211 2.04429e-12 Force max component initial, final = 0.801482 8.58568e-13 Final line search alpha, max atom move = 1 8.58568e-13 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5707 | 1.5707 | 1.5707 | 0.0 | 81.51 Neigh | 0.15191 | 0.15191 | 0.15191 | 0.0 | 7.88 Comm | 0.062992 | 0.062992 | 0.062992 | 0.0 | 3.27 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.06 Other | | 0.1401 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 151 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100822 -390.33978 -390.33978 233.1661 74.236795 91.533363 533.72814 -390.33978 0 100900 -390.34724 -390.34724 3.5015211 8.7669455 8.5917661 -6.8541484 -390.34724 0 101000 -390.34753 -390.34753 11.940292 10.632958 7.7488988 17.43902 -390.34753 0 101100 -390.34755 -390.34755 0.76961969 2.753623 -0.81153612 0.36677218 -390.34755 0 101200 -390.34755 -390.34755 -0.89795302 -0.26144363 -1.8004947 -0.63192069 -390.34755 0 101300 -390.34755 -390.34755 -0.41453819 0.040960367 -0.61390471 -0.67067023 -390.34755 0 101400 -390.34755 -390.34755 -0.21424199 -0.14220038 -0.13178441 -0.36874119 -390.34755 0 101500 -390.34755 -390.34755 -0.20967635 -0.20410935 -0.34476514 -0.080154567 -390.34755 0 101600 -390.34755 -390.34755 -0.052073495 -0.11218863 0.033292492 -0.077324347 -390.34755 0 101700 -390.34755 -390.34755 0.0066565009 -0.03617368 -0.014007649 0.070150832 -390.34755 0 101800 -390.34755 -390.34755 -0.0013985219 0.0033094768 -0.0095896914 0.0020846489 -390.34755 0 101900 -390.34755 -390.34755 -3.8943998e-05 0.00023333334 0.0004443011 -0.00079446643 -390.34755 0 102000 -390.34755 -390.34755 -1.5438884e-06 8.0836242e-06 -8.0936177e-06 -4.6216718e-06 -390.34755 0 102100 -390.34755 -390.34755 -7.4662034e-08 9.933027e-07 -2.9127251e-07 -9.2601629e-07 -390.34755 0 102200 -390.34755 -390.34755 4.8533381e-08 1.6401439e-07 6.3577265e-08 -8.1991517e-08 -390.34755 0 102300 -390.34755 -390.34755 4.5119767e-09 3.0478249e-09 6.4526364e-09 4.0354688e-09 -390.34755 0 102358 -390.34755 -390.34755 3.6515851e-10 5.0629606e-09 -4.0014765e-09 3.3991389e-11 -390.34755 0 Loop time of 2.59075 on 1 procs for 1536 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339782782 -390.347551118 -390.347551118 Force two-norm initial, final = 0.684532 7.77042e-12 Force max component initial, final = 0.635614 6.0346e-12 Final line search alpha, max atom move = 1 6.0346e-12 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1793 | 2.1793 | 2.1793 | 0.0 | 84.12 Neigh | 0.064176 | 0.064176 | 0.064176 | 0.0 | 2.48 Comm | 0.10395 | 0.10395 | 0.10395 | 0.0 | 4.01 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0018835 | 0.0018835 | 0.0018835 | 0.0 | 0.07 Other | | 0.2411 | | | 9.31 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 126 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102358 -390.3183 -390.3183 40.934987 -95.392749 30.79254 187.40517 -390.3183 0 102400 -390.31965 -390.31965 -22.303246 -3.0883179 -39.254939 -24.566481 -390.31965 0 102500 -390.3197 -390.3197 0.12958279 0.24803197 0.74755082 -0.60683442 -390.3197 0 102600 -390.3197 -390.3197 0.93131446 1.4410865 0.38652428 0.96633256 -390.3197 0 102700 -390.3197 -390.3197 0.2242426 0.27975836 0.12807265 0.2648968 -390.3197 0 102800 -390.3197 -390.3197 -0.051822024 -0.090921853 -0.025193297 -0.039350922 -390.3197 0 102900 -390.3197 -390.3197 -0.081719928 -0.16688276 -0.047041028 -0.031235999 -390.3197 0 103000 -390.3197 -390.3197 -0.04397163 -0.002914648 -0.088239069 -0.040761174 -390.3197 0 103100 -390.3197 -390.3197 -0.0033216104 0.021634849 0.0048646689 -0.036464349 -390.3197 0 103200 -390.3197 -390.3197 -0.017880256 -0.016844816 -0.014407224 -0.022388729 -390.3197 0 103300 -390.3197 -390.3197 -0.010450126 -8.2641987e-05 -0.01509738 -0.016170356 -390.3197 0 103400 -390.3197 -390.3197 -0.0063361042 -0.0071043284 -0.0039574887 -0.0079464955 -390.3197 0 103500 -390.3197 -390.3197 0.00018427511 -0.00024082728 0.00042286026 0.00037079234 -390.3197 0 103600 -390.3197 -390.3197 8.9691512e-05 -0.0002727671 0.00015614749 0.00038569414 -390.3197 0 103700 -390.3197 -390.3197 7.5379539e-05 0.00042488156 -0.00058840301 0.00038966007 -390.3197 0 103800 -390.3197 -390.3197 5.3420887e-06 5.4124182e-06 5.3577974e-06 5.2560505e-06 -390.3197 0 103900 -390.3197 -390.3197 1.2918525e-07 8.3400975e-08 5.5441736e-08 2.4871305e-07 -390.3197 0 103999 -390.3197 -390.3197 4.1242347e-09 4.742526e-09 6.068934e-09 1.5612442e-09 -390.3197 0 Loop time of 1.72036 on 1 procs for 1641 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318304702 -390.319701097 -390.319701097 Force two-norm initial, final = 0.278712 9.7955e-12 Force max component initial, final = 0.223337 7.2329e-12 Final line search alpha, max atom move = 1 7.2329e-12 Iterations, force evaluations = 1641 3282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5124 | 1.5124 | 1.5124 | 0.0 | 87.91 Neigh | 0.020529 | 0.020529 | 0.020529 | 0.0 | 1.19 Comm | 0.042045 | 0.042045 | 0.042045 | 0.0 | 2.44 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.02 Modify | 0.0017045 | 0.0017045 | 0.0017045 | 0.0 | 0.10 Other | | 0.1434 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 103999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103999 -390.28381 -390.28381 -23.919674 -149.22913 2.3415251 75.128583 -390.28381 0 104000 -390.28385 -390.28385 62.568627 57.889125 69.324565 60.492191 -390.28385 0 104100 -390.28449 -390.28449 -0.96293436 -1.0769403 -3.367941 1.5560782 -390.28449 0 104200 -390.28449 -390.28449 -0.083146349 -0.14915263 -0.19007776 0.089791348 -390.28449 0 104300 -390.28449 -390.28449 -0.019990626 0.040074663 -0.12544806 0.025401523 -390.28449 0 104400 -390.28449 -390.28449 -0.01023287 0.018134661 -0.04312037 -0.0057128994 -390.28449 0 104500 -390.28449 -390.28449 -0.0017432222 -0.00021970638 -0.0025659442 -0.002444016 -390.28449 0 104600 -390.28449 -390.28449 -0.0015695248 0.0019130838 -0.0033952606 -0.0032263976 -390.28449 0 104700 -390.28449 -390.28449 -0.00060281951 -0.00032616072 0.0013833145 -0.0028656123 -390.28449 0 104703 -390.28449 -390.28449 2.9311483e-05 0.003270442 -0.0019996595 -0.001182848 -390.28449 0 Loop time of 0.810915 on 1 procs for 704 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283814447 -390.284487747 -390.284487747 Force two-norm initial, final = 0.21864 4.81024e-06 Force max component initial, final = 0.177865 3.89885e-06 Final line search alpha, max atom move = 1 3.89885e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71419 | 0.71419 | 0.71419 | 0.0 | 88.07 Neigh | 0.022136 | 0.022136 | 0.022136 | 0.0 | 2.73 Comm | 0.017994 | 0.017994 | 0.017994 | 0.0 | 2.22 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.08 Other | | 0.05575 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 34 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 : 104703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104703 -390.23962 -390.23962 51.389112 -26.233578 6.2163064 174.18461 -390.23962 0 104800 -390.2409 -390.2409 9.1647419 3.831961 11.921208 11.741057 -390.2409 0 104900 -390.2409 -390.2409 0.045748152 0.024974449 -0.015916608 0.12818662 -390.2409 0 105000 -390.2409 -390.2409 0.21194347 0.32721277 0.26107448 0.047543162 -390.2409 0 105100 -390.2409 -390.2409 -0.0019179931 0.00077423607 -0.0025678559 -0.0039603596 -390.2409 0 105159 -390.2409 -390.2409 -1.8532066e-05 -3.2719866e-05 0.00062027086 -0.00064314719 -390.2409 0 Loop time of 0.470786 on 1 procs for 456 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.239620759 -390.240902837 -390.240902837 Force two-norm initial, final = 0.242555 1.3717e-06 Force max component initial, final = 0.207613 7.66558e-07 Final line search alpha, max atom move = 1 7.66558e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40045 | 0.40045 | 0.40045 | 0.0 | 85.06 Neigh | 0.016469 | 0.016469 | 0.016469 | 0.0 | 3.50 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 2.85 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.03988 | | | 8.47 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 36 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 : 105159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105159 -390.18912 -390.18912 149.08715 86.247652 29.229244 331.78457 -390.18912 0 105200 -390.19171 -390.19171 -4.5456909 -5.5830311 -4.3787165 -3.6753252 -390.19171 0 105300 -390.19181 -390.19181 6.1269445 16.777141 -1.8557713 3.4594637 -390.19181 0 105400 -390.19181 -390.19181 0.19567553 0.18401324 0.18709115 0.21592219 -390.19181 0 105500 -390.19181 -390.19181 0.0054265165 -0.0019761842 -0.001894152 0.020149886 -390.19181 0 105571 -390.19181 -390.19181 0.0011339501 -0.0052713303 -0.00086594832 0.009539129 -390.19181 0 Loop time of 0.575129 on 1 procs for 412 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.189115417 -390.191808893 -390.191808893 Force two-norm initial, final = 0.441692 1.35446e-05 Force max component initial, final = 0.395507 1.13718e-05 Final line search alpha, max atom move = 1 1.13718e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44017 | 0.44017 | 0.44017 | 0.0 | 76.53 Neigh | 0.031467 | 0.031467 | 0.031467 | 0.0 | 5.47 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 3.58 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.08 Other | | 0.08236 | | | 14.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 105571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105571 -390.13838 -390.13838 238.20994 165.52919 57.915012 491.18562 -390.13838 0 105600 -390.14289 -390.14289 -29.860464 43.70677 -52.653111 -80.635051 -390.14289 0 105700 -390.14322 -390.14322 -3.5646207 0.88014563 -6.0488559 -5.5251519 -390.14322 0 105800 -390.14323 -390.14323 0.74989347 1.0200717 0.68133312 0.54827562 -390.14323 0 105900 -390.14323 -390.14323 0.006538276 0.0076381364 0.0052672135 0.0067094782 -390.14323 0 106000 -390.14323 -390.14323 -0.0013987862 0.0017768817 -0.0029794395 -0.0029938007 -390.14323 0 106100 -390.14323 -390.14323 -7.777155e-06 -7.8493563e-06 -7.1357265e-06 -8.3463823e-06 -390.14323 0 106200 -390.14323 -390.14323 2.6130865e-09 3.3615249e-08 -3.5262343e-08 9.4863529e-09 -390.14323 0 106300 -390.14323 -390.14323 8.5784062e-09 1.0276651e-08 6.2531304e-09 9.2054375e-09 -390.14323 0 106400 -390.14323 -390.14323 3.1148247e-10 -1.2043939e-09 -1.485492e-09 3.6243332e-09 -390.14323 0 106500 -390.14323 -390.14323 -3.1699215e-09 -1.8730201e-09 -1.7009038e-09 -5.9358405e-09 -390.14323 0 106512 -390.14323 -390.14323 -1.908804e-10 8.2380474e-10 8.2919149e-10 -2.2256374e-09 -390.14323 0 Loop time of 1.24622 on 1 procs for 941 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.138384278 -390.143229166 -390.143229166 Force two-norm initial, final = 0.653488 3.14739e-12 Force max component initial, final = 0.585691 2.65415e-12 Final line search alpha, max atom move = 1 2.65415e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 84.16 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 3.27 Comm | 0.045294 | 0.045294 | 0.045294 | 0.0 | 3.63 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.09 Other | | 0.1101 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 86 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 : 106512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106512 -390.0967 -390.0967 306.55067 226.52315 76.963583 616.16528 -390.0967 0 106600 -390.10377 -390.10377 8.2286317 -9.4199184 18.231409 15.874404 -390.10377 0 106700 -390.10394 -390.10394 0.83956833 0.98128894 0.60833393 0.92908212 -390.10394 0 106800 -390.10395 -390.10395 -1.55738 -2.2991961 -1.5283379 -0.84460587 -390.10395 0 106900 -390.10395 -390.10395 -0.63306776 0.14894825 -0.79357413 -1.2545774 -390.10395 0 107000 -390.10395 -390.10395 0.018137778 0.051070873 0.0066541557 -0.0033116949 -390.10395 0 107100 -390.10395 -390.10395 -0.0020756612 -0.026181312 0.050539304 -0.030584976 -390.10395 0 107200 -390.10395 -390.10395 -0.0026828783 -0.0089602108 0.0076300666 -0.0067184908 -390.10395 0 107300 -390.10395 -390.10395 -0.00045938825 -0.00050304193 -0.00051961391 -0.0003555089 -390.10395 0 107400 -390.10395 -390.10395 -3.9858067e-07 -4.9389254e-07 -1.565126e-07 -5.4533686e-07 -390.10395 0 107500 -390.10395 -390.10395 -1.125831e-08 -1.1812814e-08 -1.5115966e-08 -6.8461513e-09 -390.10395 0 107585 -390.10395 -390.10395 3.454217e-09 3.2708584e-09 5.4054895e-09 1.6863031e-09 -390.10395 0 Loop time of 1.17556 on 1 procs for 1073 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 = -390.096700509 -390.103946712 -390.103946712 Force two-norm initial, final = 0.818264 8.24315e-12 Force max component initial, final = 0.735071 6.45284e-12 Final line search alpha, max atom move = 1 6.45284e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99785 | 0.99785 | 0.99785 | 0.0 | 84.88 Neigh | 0.046356 | 0.046356 | 0.046356 | 0.0 | 3.94 Comm | 0.032263 | 0.032263 | 0.032263 | 0.0 | 2.74 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.11 Other | | 0.09764 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107585 -390.07323 -390.07323 334.6324 268.42973 72.65343 662.81404 -390.07323 0 107600 -390.07921 -390.07921 161.97501 327.13628 -6.6242765 165.41302 -390.07921 0 107700 -390.0813 -390.0813 -13.570909 -14.280581 -28.197839 1.7656934 -390.0813 0 107800 -390.08138 -390.08138 -0.6986234 -1.2914436 -0.82482072 0.020394106 -390.08138 0 107900 -390.08139 -390.08139 -0.074038309 0.30380111 -1.314591 0.78867499 -390.08139 0 108000 -390.08139 -390.08139 -0.11936626 0.17628101 0.055656172 -0.59003596 -390.08139 0 108100 -390.08139 -390.08139 -0.16357459 0.016865868 -0.16139941 -0.34619022 -390.08139 0 108200 -390.08139 -390.08139 -0.10463069 -0.070664722 -0.060529518 -0.18269782 -390.08139 0 108300 -390.08139 -390.08139 0.037234604 0.072354635 -0.031770722 0.0711199 -390.08139 0 108400 -390.08139 -390.08139 -0.00036742257 0.00098487332 -0.0028813357 0.00079419465 -390.08139 0 108500 -390.08139 -390.08139 -0.00061888781 -0.0006986447 -4.4336386e-06 -0.0011535851 -390.08139 0 108600 -390.08139 -390.08139 1.3957664e-05 1.2233512e-06 3.5272351e-05 5.3772892e-06 -390.08139 0 108700 -390.08139 -390.08139 -2.0264652e-07 -2.1635709e-07 -1.8473794e-07 -2.0684454e-07 -390.08139 0 108780 -390.08139 -390.08139 -2.8839424e-09 -3.6768073e-09 -1.9602838e-09 -3.0147361e-09 -390.08139 0 Loop time of 1.85097 on 1 procs for 1195 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073232752 -390.081387243 -390.081387243 Force two-norm initial, final = 0.882853 7.18331e-12 Force max component initial, final = 0.791277 4.39218e-12 Final line search alpha, max atom move = 1 4.39218e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 84.74 Neigh | 0.076144 | 0.076144 | 0.076144 | 0.0 | 4.11 Comm | 0.076045 | 0.076045 | 0.076045 | 0.0 | 4.11 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.07 Other | | 0.1287 | | | 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: 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 = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108780 -390.06897 -390.06897 279.73916 245.0712 39.191981 554.95429 -390.06897 0 108800 -390.07321 -390.07321 -38.899794 -19.062195 -6.0441449 -91.593043 -390.07321 0 108900 -390.07433 -390.07433 -5.1646715 -0.8756652 12.001247 -26.619596 -390.07433 0 109000 -390.07436 -390.07436 -0.35337528 -2.4000968 3.4024948 -2.0625238 -390.07436 0 109100 -390.07436 -390.07436 -0.29224916 -0.70622817 0.049537909 -0.2200572 -390.07436 0 109200 -390.07436 -390.07436 -0.0029043019 0.015751436 0.027379936 -0.051844278 -390.07436 0 109300 -390.07436 -390.07436 0.00020387524 -0.0035090566 0.00033554785 0.0037851345 -390.07436 0 109400 -390.07436 -390.07436 -0.004478307 0.0048106801 -0.0049026157 -0.013342986 -390.07436 0 109500 -390.07436 -390.07436 -1.017794e-05 -2.6716183e-06 -1.7942442e-05 -9.9197608e-06 -390.07436 0 109600 -390.07436 -390.07436 -2.8735133e-07 -4.9945222e-07 2.3368227e-07 -5.9628405e-07 -390.07436 0 109700 -390.07436 -390.07436 -1.064709e-08 5.3946452e-09 -1.3679778e-08 -2.3656137e-08 -390.07436 0 109766 -390.07436 -390.07436 -1.4224652e-09 -1.9181317e-09 -8.6435148e-10 -1.4849124e-09 -390.07436 0 Loop time of 1.07579 on 1 procs for 986 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.068972369 -390.074360183 -390.074360183 Force two-norm initial, final = 0.744526 3.38084e-12 Force max component initial, final = 0.663059 2.2928e-12 Final line search alpha, max atom move = 1 2.2928e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90891 | 0.90891 | 0.90891 | 0.0 | 84.49 Neigh | 0.051007 | 0.051007 | 0.051007 | 0.0 | 4.74 Comm | 0.029204 | 0.029204 | 0.029204 | 0.0 | 2.71 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.10 Other | | 0.08537 | | | 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109766 -390.07263 -390.07263 174.75736 169.29517 -2.8984582 357.87538 -390.07263 0 109800 -390.07454 -390.07454 -62.177723 -51.558213 -47.393514 -87.581443 -390.07454 0 109900 -390.07477 -390.07477 2.2541858 2.3231425 2.0001047 2.4393102 -390.07477 0 110000 -390.07478 -390.07478 -1.0868677 -0.24513595 -2.1076909 -0.90777618 -390.07478 0 110100 -390.07478 -390.07478 -0.31616776 -0.66655494 -0.27192803 -0.010020315 -390.07478 0 110200 -390.07478 -390.07478 0.02049019 0.020964275 0.020058135 0.020448161 -390.07478 0 110300 -390.07478 -390.07478 0.0026609891 0.0026217289 0.0030133706 0.0023478677 -390.07478 0 110400 -390.07478 -390.07478 -6.7720992e-07 1.6925006e-06 -4.3654725e-06 6.4134211e-07 -390.07478 0 110500 -390.07478 -390.07478 -2.3506754e-08 1.9461292e-06 -1.6524653e-06 -3.6418408e-07 -390.07478 0 110600 -390.07478 -390.07478 -4.2850755e-08 -8.751013e-08 -4.4129817e-08 3.0876827e-09 -390.07478 0 110636 -390.07478 -390.07478 -5.750812e-09 -3.5976599e-09 -3.9455756e-09 -9.7092005e-09 -390.07478 0 Loop time of 1.2481 on 1 procs for 870 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072633508 -390.074782281 -390.074782281 Force two-norm initial, final = 0.484859 1.38269e-11 Force max component initial, final = 0.427869 1.16086e-11 Final line search alpha, max atom move = 1 1.16086e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0468 | 1.0468 | 1.0468 | 0.0 | 83.87 Neigh | 0.068663 | 0.068663 | 0.068663 | 0.0 | 5.50 Comm | 0.026807 | 0.026807 | 0.026807 | 0.0 | 2.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.08 Other | | 0.1046 | | | 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: 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 = 93 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 : 110636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110636 -390.07597 -390.07597 83.111905 103.32242 -32.20677 178.22007 -390.07597 0 110700 -390.07646 -390.07646 2.0833741 -0.03781152 -2.0279311 8.3158649 -390.07646 0 110800 -390.07648 -390.07648 1.1114725 1.0667424 1.1381261 1.129549 -390.07648 0 110900 -390.07648 -390.07648 -0.019170184 0.089835629 0.11476755 -0.26211373 -390.07648 0 111000 -390.07648 -390.07648 9.6248574e-06 0.0090453427 0.013408373 -0.022424841 -390.07648 0 111100 -390.07648 -390.07648 -3.108144e-05 -6.2949527e-05 7.9371084e-05 -0.00010966588 -390.07648 0 111200 -390.07648 -390.07648 3.1678222e-05 2.9775585e-05 4.3123622e-05 2.213546e-05 -390.07648 0 111270 -390.07648 -390.07648 1.9050863e-08 -7.4513645e-08 2.9593647e-08 1.0207259e-07 -390.07648 0 Loop time of 0.65743 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075966133 -390.076479887 -390.076479887 Force two-norm initial, final = 0.254646 1.67845e-10 Force max component initial, final = 0.213159 1.22084e-10 Final line search alpha, max atom move = 1 1.22084e-10 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55863 | 0.55863 | 0.55863 | 0.0 | 84.97 Neigh | 0.024519 | 0.024519 | 0.024519 | 0.0 | 3.73 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 2.78 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.0552 | | | 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: 15586 ave 15586 max 15586 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 = 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 : 111270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111270 -390.07668 -390.07668 8.7771263 55.292069 -48.223478 19.262788 -390.07668 0 111300 -390.07669 -390.07669 -0.063171395 0.3152323 0.047012572 -0.55175906 -390.07669 0 111400 -390.07669 -390.07669 -0.1016495 -0.14786887 -0.021053785 -0.13602583 -390.07669 0 111500 -390.07669 -390.07669 -0.12421295 -0.14987225 -0.085816814 -0.13694979 -390.07669 0 111600 -390.07669 -390.07669 -0.11338725 -0.20948085 -0.047476498 -0.0832044 -390.07669 0 111700 -390.07669 -390.07669 0.013807145 0.032809185 0.014325594 -0.0057133456 -390.07669 0 111800 -390.07669 -390.07669 -0.0045970083 -0.0047723618 -0.0052025107 -0.0038161523 -390.07669 0 111900 -390.07669 -390.07669 4.1943352e-06 1.1092213e-05 1.6582628e-05 -1.5091835e-05 -390.07669 0 112000 -390.07669 -390.07669 -5.4058949e-07 -5.6719023e-07 -5.0786532e-07 -5.4671293e-07 -390.07669 0 112100 -390.07669 -390.07669 3.5754474e-10 -4.3147492e-10 1.7527642e-10 1.3288327e-09 -390.07669 0 112110 -390.07669 -390.07669 -2.0710777e-09 -4.5579512e-09 -2.3752542e-09 7.1997239e-10 -390.07669 0 Loop time of 0.971093 on 1 procs for 840 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076677538 -390.076687156 -390.076687156 Force two-norm initial, final = 0.0908524 6.34761e-12 Force max component initial, final = 0.0661436 5.45214e-12 Final line search alpha, max atom move = 1 5.45214e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84508 | 0.84508 | 0.84508 | 0.0 | 87.02 Neigh | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.15 Comm | 0.035444 | 0.035444 | 0.035444 | 0.0 | 3.65 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.010262 | 0.010262 | 0.010262 | 0.0 | 1.06 Other | | 0.07861 | | | 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 = 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 : 112110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112110 -390.07481 -390.07481 -63.679428 6.4014945 -61.322782 -136.117 -390.07481 0 112200 -390.07513 -390.07513 0.69281573 -4.3350583 0.20714768 6.2063578 -390.07513 0 112300 -390.07514 -390.07514 -0.29327663 0.13247276 -0.4331903 -0.57911236 -390.07514 0 112400 -390.07514 -390.07514 0.30711825 0.26555032 -0.055085481 0.71088993 -390.07514 0 112500 -390.07514 -390.07514 -0.029705407 -0.098802782 -0.0099255325 0.019612093 -390.07514 0 112600 -390.07514 -390.07514 -0.01762499 -0.018297701 -0.017665381 -0.01691189 -390.07514 0 112700 -390.07514 -390.07514 -0.0013897408 -1.1089388e-05 -0.0034754491 -0.00068268387 -390.07514 0 112720 -390.07514 -390.07514 -0.0046731858 -0.014028377 0.0022305946 -0.0022217751 -390.07514 0 Loop time of 1.12615 on 1 procs for 610 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07481273 -390.075135763 -390.075135763 Force two-norm initial, final = 0.183212 1.83058e-05 Force max component initial, final = 0.162834 1.67786e-05 Final line search alpha, max atom move = 1 1.67786e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98785 | 0.98785 | 0.98785 | 0.0 | 87.72 Neigh | 0.015481 | 0.015481 | 0.015481 | 0.0 | 1.37 Comm | 0.033241 | 0.033241 | 0.033241 | 0.0 | 2.95 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.08874 | | | 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 = 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 : 112720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112720 -390.07241 -390.07241 -151.57983 -64.977774 -83.1614 -306.60031 -390.07241 0 112800 -390.07406 -390.07406 -1.8211114 -4.6750289 -1.3995316 0.61122633 -390.07406 0 112900 -390.0741 -390.0741 9.0400997 7.6896736 11.528149 7.9024761 -390.0741 0 113000 -390.0741 -390.0741 0.90311022 0.91859694 0.90134578 0.88938795 -390.0741 0 113100 -390.0741 -390.0741 0.0080449457 0.0037443422 0.015247169 0.0051433261 -390.0741 0 113200 -390.0741 -390.0741 0.00047822326 0.0071545913 -0.0058014966 8.1575095e-05 -390.0741 0 113300 -390.0741 -390.0741 0.00019199209 0.00020137986 0.00022857212 0.00014602429 -390.0741 0 113400 -390.0741 -390.0741 2.1893192e-05 2.5796996e-05 1.8940133e-05 2.0942447e-05 -390.0741 0 113500 -390.0741 -390.0741 9.9333338e-09 -1.4535439e-07 -2.0737873e-07 3.8253312e-07 -390.0741 0 113600 -390.0741 -390.0741 9.5388603e-09 5.6835491e-08 -7.6853606e-09 -2.0533549e-08 -390.0741 0 113636 -390.0741 -390.0741 5.3165431e-09 -1.8382069e-09 -2.5541662e-09 2.0342003e-08 -390.0741 0 Loop time of 1.58803 on 1 procs for 916 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072413397 -390.074096317 -390.074096317 Force two-norm initial, final = 0.397538 2.55986e-11 Force max component initial, final = 0.366727 2.43304e-11 Final line search alpha, max atom move = 1 2.43304e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 84.68 Neigh | 0.064509 | 0.064509 | 0.064509 | 0.0 | 4.06 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 1.63 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.1516 | | | 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: 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 = 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 : 113636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113636 -390.07498 -390.07498 -256.3995 -153.70711 -116.42904 -499.06234 -390.07498 0 113700 -390.07938 -390.07938 4.0384682 13.408156 0.21236517 -1.5051165 -390.07938 0 113800 -390.07969 -390.07969 -0.21784242 -0.20890259 -0.20755433 -0.23707035 -390.07969 0 113900 -390.07969 -390.07969 0.24621572 0.24391548 0.25037858 0.2443531 -390.07969 0 114000 -390.07969 -390.07969 0.024304394 0.029209528 0.019885028 0.023818624 -390.07969 0 114100 -390.07969 -390.07969 0.047517785 0.098987295 0.015626527 0.027939534 -390.07969 0 114200 -390.07969 -390.07969 0.0072229567 0.00095057006 0.01806187 0.0026564296 -390.07969 0 114300 -390.07969 -390.07969 0.0046999328 0.011311499 0.00046539786 0.0023229013 -390.07969 0 114400 -390.07969 -390.07969 -3.8592792e-06 6.0287736e-05 -3.8252161e-05 -3.3613413e-05 -390.07969 0 114500 -390.07969 -390.07969 1.325138e-08 -8.0760812e-09 -2.5799575e-08 7.3629794e-08 -390.07969 0 114600 -390.07969 -390.07969 -5.2330694e-10 -6.9925479e-09 2.0266965e-09 3.3959305e-09 -390.07969 0 114682 -390.07969 -390.07969 4.8086645e-09 4.0751573e-09 5.7925889e-09 4.5582471e-09 -390.07969 0 Loop time of 1.87544 on 1 procs for 1046 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074983311 -390.079688596 -390.079688596 Force two-norm initial, final = 0.654569 1.01238e-11 Force max component initial, final = 0.596717 6.92167e-12 Final line search alpha, max atom move = 1 6.92167e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 85.25 Neigh | 0.06943 | 0.06943 | 0.06943 | 0.0 | 3.70 Comm | 0.051741 | 0.051741 | 0.051741 | 0.0 | 2.76 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.07 Other | | 0.1539 | | | 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 88 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 : 114682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114682 -390.09284 -390.09284 -359.79419 -232.15026 -153.19538 -694.03694 -390.09284 0 114700 -390.09982 -390.09982 -26.375795 3.7550233 -29.943739 -52.93867 -390.09982 0 114800 -390.10162 -390.10162 -14.808818 -31.419244 10.438843 -23.446054 -390.10162 0 114900 -390.10173 -390.10173 -1.272124 -0.75770243 -1.4423987 -1.6162709 -390.10173 0 115000 -390.10173 -390.10173 1.5423698 1.8760792 1.5754026 1.1756274 -390.10173 0 115100 -390.10173 -390.10173 0.080971197 -0.24256186 0.20235715 0.28311829 -390.10173 0 115200 -390.10173 -390.10173 0.0084148941 0.049582587 -0.04368625 0.019348346 -390.10173 0 115300 -390.10173 -390.10173 0.0011035092 -0.011973065 0.017082345 -0.0017987517 -390.10173 0 115400 -390.10173 -390.10173 -0.001224245 5.0434982e-06 -0.0021047563 -0.0015730221 -390.10173 0 115500 -390.10173 -390.10173 -4.1492446e-07 5.1431691e-06 -1.3587498e-06 -5.0291927e-06 -390.10173 0 115600 -390.10173 -390.10173 2.5352015e-07 -3.6291681e-06 2.2583378e-06 2.1313907e-06 -390.10173 0 115700 -390.10173 -390.10173 -6.5877232e-08 -8.1514626e-08 -5.5787834e-08 -6.0329235e-08 -390.10173 0 115800 -390.10173 -390.10173 3.4228916e-09 -1.3936922e-09 1.0716604e-09 1.0590707e-08 -390.10173 0 115807 -390.10173 -390.10173 -8.0465869e-10 -1.7001185e-09 -5.2885438e-09 4.5746863e-09 -390.10173 0 Loop time of 1.99607 on 1 procs for 1125 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.092842381 -390.101733705 -390.101733705 Force two-norm initial, final = 0.9134 1.08013e-11 Force max component initial, final = 0.829305 6.31371e-12 Final line search alpha, max atom move = 1 6.31371e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7327 | 1.7327 | 1.7327 | 0.0 | 86.81 Neigh | 0.077206 | 0.077206 | 0.077206 | 0.0 | 3.87 Comm | 0.05817 | 0.05817 | 0.05817 | 0.0 | 2.91 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.06 Other | | 0.1265 | | | 6.34 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 107 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 : 115807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115807 -390.13606 -390.13606 -410.87698 -264.44615 -166.53021 -801.65459 -390.13606 0 115900 -390.14608 -390.14608 -5.9475894 -4.330464 -2.3636883 -11.148616 -390.14608 0 116000 -390.14618 -390.14618 0.82176803 0.044161408 0.92048211 1.5006606 -390.14618 0 116100 -390.14618 -390.14618 0.13674913 -0.48884044 1.3777264 -0.47863859 -390.14618 0 116200 -390.14618 -390.14618 -0.17179502 -0.3146342 -0.0030076819 -0.19774317 -390.14618 0 116300 -390.14619 -390.14619 -0.038625997 -0.056113057 0.028464545 -0.088229479 -390.14619 0 116400 -390.14619 -390.14619 -0.0034636877 -0.0029234778 -0.0075212802 5.369487e-05 -390.14619 0 116500 -390.14619 -390.14619 -0.0029937118 -0.0024930797 -0.006620952 0.00013289646 -390.14619 0 116600 -390.14619 -390.14619 -3.807425e-07 -3.2920417e-06 -8.281786e-06 1.04316e-05 -390.14619 0 116700 -390.14619 -390.14619 -1.3262829e-07 -1.587718e-07 -8.8217768e-08 -1.508953e-07 -390.14619 0 116790 -390.14619 -390.14619 -8.7138741e-10 2.0542315e-09 3.1192915e-09 -7.7876853e-09 -390.14619 0 Loop time of 1.54714 on 1 procs for 983 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.136061999 -390.146185012 -390.146185012 Force two-norm initial, final = 1.05113 1.18366e-11 Force max component initial, final = 0.957033 9.29565e-12 Final line search alpha, max atom move = 1 9.29565e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2521 | 1.2521 | 1.2521 | 0.0 | 80.93 Neigh | 0.12775 | 0.12775 | 0.12775 | 0.0 | 8.26 Comm | 0.03075 | 0.03075 | 0.03075 | 0.0 | 1.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1353 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116790 -390.20036 -390.20036 -377.37542 -237.02901 -136.53651 -758.56075 -390.20036 0 116800 -390.20526 -390.20526 -148.6826 -301.20472 -275.29783 130.45475 -390.20526 0 116900 -390.20785 -390.20785 0.64459676 0.0072981627 -0.51066532 2.4371574 -390.20785 0 117000 -390.20787 -390.20787 -0.4954869 -2.1998412 -1.9790318 2.6924123 -390.20787 0 117100 -390.20787 -390.20787 0.40669897 0.41659052 0.42692546 0.37658093 -390.20787 0 117200 -390.20787 -390.20787 0.050548706 0.10411761 0.062936318 -0.015407806 -390.20787 0 117300 -390.20787 -390.20787 0.0085563308 0.010336955 0.0096087313 0.0057233061 -390.20787 0 117400 -390.20787 -390.20787 0.0041050307 -0.0012611071 0.0083840705 0.0051921286 -390.20787 0 117500 -390.20787 -390.20787 -0.00032017959 -0.00071204645 -0.00091379339 0.00066530106 -390.20787 0 117600 -390.20787 -390.20787 1.8337506e-06 3.2342843e-05 3.6344402e-06 -3.0476031e-05 -390.20787 0 117700 -390.20787 -390.20787 3.6842092e-09 7.5143793e-08 1.2714205e-07 -1.9123322e-07 -390.20787 0 117708 -390.20787 -390.20787 3.6396651e-09 1.0460217e-09 1.5631384e-08 -5.7584109e-09 -390.20787 0 Loop time of 1.73129 on 1 procs for 918 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.200357472 -390.207868231 -390.207868231 Force two-norm initial, final = 0.986829 2.61214e-11 Force max component initial, final = 0.904791 1.86327e-11 Final line search alpha, max atom move = 1 1.86327e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4864 | 1.4864 | 1.4864 | 0.0 | 85.85 Neigh | 0.10332 | 0.10332 | 0.10332 | 0.0 | 5.97 Comm | 0.036564 | 0.036564 | 0.036564 | 0.0 | 2.11 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.05 Other | | 0.1039 | | | 6.00 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 82 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 : 117708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117708 -390.2717 -390.2717 -293.50465 -172.1951 -84.428616 -623.89025 -390.2717 0 117800 -390.27621 -390.27621 6.5924814 6.7401657 -22.032616 35.069895 -390.27621 0 117900 -390.27625 -390.27625 -2.3578449 -1.19136 -3.3872165 -2.4949583 -390.27625 0 118000 -390.27626 -390.27626 -0.31882491 -0.62501379 -0.35222884 0.020767891 -390.27626 0 118100 -390.27626 -390.27626 -0.021675078 -0.31390663 0.17089091 0.077990483 -390.27626 0 118200 -390.27626 -390.27626 -0.098279651 -0.11543358 -0.024474192 -0.15493118 -390.27626 0 118300 -390.27626 -390.27626 -0.018773231 -0.033494304 -0.021469658 -0.0013557307 -390.27626 0 118400 -390.27626 -390.27626 -0.010043692 -0.0062682662 -0.013400787 -0.010462023 -390.27626 0 118500 -390.27626 -390.27626 -1.3440624e-05 -0.00018815358 -0.00016260165 0.00031043336 -390.27626 0 118600 -390.27626 -390.27626 2.3367947e-05 0.00010571816 -3.6494672e-05 8.8034912e-07 -390.27626 0 118700 -390.27626 -390.27626 -8.2916496e-06 -5.1727909e-06 -1.0851395e-05 -8.8507625e-06 -390.27626 0 118800 -390.27626 -390.27626 1.2701552e-08 1.5063811e-08 1.4474698e-08 8.5661482e-09 -390.27626 0 118883 -390.27626 -390.27626 1.6671789e-08 1.9996397e-08 1.0363527e-08 1.9655443e-08 -390.27626 0 Loop time of 1.63913 on 1 procs for 1175 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271698195 -390.276255934 -390.276255934 Force two-norm initial, final = 0.801048 3.6069e-11 Force max component initial, final = 0.743677 2.38265e-11 Final line search alpha, max atom move = 1 2.38265e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3868 | 1.3868 | 1.3868 | 0.0 | 84.60 Neigh | 0.0741 | 0.0741 | 0.0741 | 0.0 | 4.52 Comm | 0.053923 | 0.053923 | 0.053923 | 0.0 | 3.29 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.08 Other | | 0.1228 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 74 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 : 118883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118883 -390.3399 -390.3399 -196.16592 -76.957445 -38.508505 -473.03181 -390.3399 0 118900 -390.34224 -390.34224 4.125021 7.3578011 -1.6583065 6.6755685 -390.34224 0 119000 -390.34249 -390.34249 -0.093211005 -0.031341204 -0.10269279 -0.14559902 -390.34249 0 119100 -390.3425 -390.3425 0.20845165 0.44802846 0.53551267 -0.35818619 -390.3425 0 119200 -390.3425 -390.3425 -0.14986153 -0.291732 -0.068968167 -0.088884419 -390.3425 0 119300 -390.3425 -390.3425 -0.13113873 -0.17491086 -0.10226655 -0.11623878 -390.3425 0 119400 -390.3425 -390.3425 -0.032286517 -0.047714257 -0.038095032 -0.011050262 -390.3425 0 119500 -390.3425 -390.3425 -0.0044547394 -0.0035125696 -0.020009914 0.010158265 -390.3425 0 119600 -390.3425 -390.3425 -1.9901145e-06 -0.00069219757 0.0008856733 -0.00019944607 -390.3425 0 119700 -390.3425 -390.3425 3.3979176e-07 -2.6052111e-07 1.0082863e-06 2.7161009e-07 -390.3425 0 119800 -390.3425 -390.3425 -8.9304617e-09 5.6758865e-09 3.4721122e-08 -6.7188394e-08 -390.3425 0 119882 -390.3425 -390.3425 6.4784861e-10 2.4114206e-09 -1.0093881e-09 5.4151333e-10 -390.3425 0 Loop time of 1.59148 on 1 procs for 999 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339900081 -390.342495785 -390.342495785 Force two-norm initial, final = 0.59247 7.49537e-12 Force max component initial, final = 0.563612 2.87235e-12 Final line search alpha, max atom move = 1 2.87235e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3854 | 1.3854 | 1.3854 | 0.0 | 87.05 Neigh | 0.046564 | 0.046564 | 0.046564 | 0.0 | 2.93 Comm | 0.02895 | 0.02895 | 0.02895 | 0.0 | 1.82 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.07 Other | | 0.1292 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 78 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 : 119882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119882 -390.39971 -390.39971 -113.28088 44.446358 -19.056337 -365.23265 -390.39971 0 119900 -390.4012 -390.4012 33.541943 36.55627 26.612766 37.456793 -390.4012 0 120000 -390.40144 -390.40144 -2.4021849 2.546544 -0.85468757 -8.8984111 -390.40144 0 120100 -390.40144 -390.40144 0.73401296 0.82431662 0.56254881 0.81517344 -390.40144 0 120200 -390.40144 -390.40144 0.79966683 1.3284959 0.02209956 1.0484051 -390.40144 0 120300 -390.40144 -390.40144 0.085890369 0.29155202 -0.3153404 0.28145949 -390.40144 0 120400 -390.40144 -390.40144 -0.033236802 -0.13689997 0.059242564 -0.022053 -390.40144 0 120500 -390.40144 -390.40144 -0.00018641328 -4.6299238e-06 -0.0002399139 -0.00031469603 -390.40144 0 120600 -390.40144 -390.40144 3.4809318e-05 3.4138604e-05 3.4846813e-05 3.5442537e-05 -390.40144 0 120700 -390.40144 -390.40144 2.5747576e-09 4.3695906e-09 6.8858472e-09 -3.5311651e-09 -390.40144 0 120800 -390.40144 -390.40144 2.6752267e-08 3.4047546e-08 2.942131e-08 1.6787945e-08 -390.40144 0 120858 -390.40144 -390.40144 1.326954e-08 9.4320608e-09 1.999e-08 1.0386558e-08 -390.40144 0 Loop time of 1.2513 on 1 procs for 976 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399713379 -390.401444071 -390.401444071 Force two-norm initial, final = 0.455413 2.9267e-11 Force max component initial, final = 0.435055 2.38074e-11 Final line search alpha, max atom move = 1 2.38074e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 88.02 Neigh | 0.027242 | 0.027242 | 0.027242 | 0.0 | 2.18 Comm | 0.028897 | 0.028897 | 0.028897 | 0.0 | 2.31 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.09 Other | | 0.09246 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 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 : 120858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120858 -390.45157 -390.45157 -144.26699 29.755975 -42.679793 -419.87714 -390.45157 0 120900 -390.4544 -390.4544 17.968725 15.880089 45.817817 -7.7917319 -390.4544 0 121000 -390.45456 -390.45456 2.0432144 0.10944825 4.0795821 1.9406128 -390.45456 0 121100 -390.45456 -390.45456 0.60567565 1.3843245 0.039774002 0.39292842 -390.45456 0 121200 -390.45456 -390.45456 1.2148242 1.8818439 2.0660463 -0.30341755 -390.45456 0 121300 -390.45456 -390.45456 0.10485395 0.070169893 0.19308939 0.051302577 -390.45456 0 121329 -390.45456 -390.45456 -0.0097568521 -0.03832831 0.033791985 -0.024734231 -390.45456 0 Loop time of 0.749259 on 1 procs for 471 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451574719 -390.454564196 -390.454564196 Force two-norm initial, final = 0.523853 7.00361e-05 Force max component initial, final = 0.500065 4.56285e-05 Final line search alpha, max atom move = 1 4.56285e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64086 | 0.64086 | 0.64086 | 0.0 | 85.53 Neigh | 0.019441 | 0.019441 | 0.019441 | 0.0 | 2.59 Comm | 0.01841 | 0.01841 | 0.01841 | 0.0 | 2.46 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.07 Other | | 0.06992 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 42 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 : 121329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121329 -390.50591 -390.50591 -270.70696 -99.761233 -98.677268 -613.68238 -390.50591 0 121400 -390.51354 -390.51354 6.7262295 -37.945799 15.088696 43.035791 -390.51354 0 121500 -390.51378 -390.51378 2.2655783 -8.0899075 1.3648707 13.521772 -390.51378 0 121600 -390.51378 -390.51378 -0.039608106 1.4743946 0.61662415 -2.2098431 -390.51378 0 121700 -390.51379 -390.51379 1.3331755 2.3069318 -1.1767609 2.8693557 -390.51379 0 121800 -390.51379 -390.51379 0.50088481 -0.24351812 1.0615392 0.68463335 -390.51379 0 121900 -390.51379 -390.51379 -0.020686731 -0.37564446 -0.15805241 0.47163668 -390.51379 0 122000 -390.51379 -390.51379 -0.023177524 -0.018681872 -0.010314389 -0.040536312 -390.51379 0 122100 -390.51379 -390.51379 0.00059178771 -0.0004106277 -0.0050427235 0.0072287143 -390.51379 0 122200 -390.51379 -390.51379 -1.1110246e-06 1.8884992e-05 2.0669364e-06 -2.4285003e-05 -390.51379 0 122300 -390.51379 -390.51379 1.267596e-07 -2.1330346e-06 -4.5161718e-07 2.9649306e-06 -390.51379 0 122400 -390.51379 -390.51379 6.9993426e-07 3.4499774e-07 1.4676505e-06 2.8715456e-07 -390.51379 0 122500 -390.51379 -390.51379 -1.1068965e-08 1.1719596e-09 -9.8310796e-09 -2.4547774e-08 -390.51379 0 122588 -390.51379 -390.51379 1.935902e-09 2.4073548e-09 1.7399777e-09 1.6603736e-09 -390.51379 0 Loop time of 1.55851 on 1 procs for 1259 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505907611 -390.513787219 -390.513787219 Force two-norm initial, final = 0.778121 5.80762e-12 Force max component initial, final = 0.730673 2.86423e-12 Final line search alpha, max atom move = 1 2.86423e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 81.86 Neigh | 0.11148 | 0.11148 | 0.11148 | 0.0 | 7.15 Comm | 0.04129 | 0.04129 | 0.04129 | 0.0 | 2.65 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.09 Other | | 0.1283 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 248 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122588 -390.57695 -390.57695 -353.99286 -167.88957 -146.44015 -747.64886 -390.57695 0 122600 -390.58556 -390.58556 25.666511 -57.757977 -56.079884 190.83739 -390.58556 0 122700 -390.58799 -390.58799 -5.4320651 1.9053816 -11.4409 -6.7606766 -390.58799 0 122800 -390.58801 -390.58801 1.5427828 2.6169175 -0.22431566 2.2357465 -390.58801 0 122900 -390.58801 -390.58801 1.750135 4.0288044 -0.4730639 1.6946646 -390.58801 0 123000 -390.58801 -390.58801 0.034134034 0.096772164 -0.046451724 0.052081662 -390.58801 0 123100 -390.58801 -390.58801 0.0099877223 0.0059313498 0.014582976 0.0094488413 -390.58801 0 123200 -390.58801 -390.58801 0.0036725863 0.0013992406 0.0057201219 0.0038983963 -390.58801 0 123300 -390.58801 -390.58801 -3.1740279e-08 -1.1128895e-07 1.7215401e-08 -1.147283e-09 -390.58801 0 123400 -390.58801 -390.58801 -3.2240247e-08 2.0520778e-08 -6.8417056e-08 -4.8824463e-08 -390.58801 0 123500 -390.58801 -390.58801 -1.0459707e-09 -4.0287486e-09 5.134988e-10 3.7733756e-10 -390.58801 0 123541 -390.58801 -390.58801 3.5664531e-09 -4.8215861e-09 8.1929532e-09 7.3279921e-09 -390.58801 0 Loop time of 1.68976 on 1 procs for 953 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576947569 -390.588008244 -390.588008244 Force two-norm initial, final = 0.961622 1.63721e-11 Force max component initial, final = 0.889628 9.74188e-12 Final line search alpha, max atom move = 1 9.74188e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 80.86 Neigh | 0.052644 | 0.052644 | 0.052644 | 0.0 | 3.12 Comm | 0.042076 | 0.042076 | 0.042076 | 0.0 | 2.49 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.06 Other | | 0.2273 | | | 13.45 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 110 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 : 123541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123541 -390.65741 -390.65741 -288.3414 -145.52296 -104.0799 -615.42134 -390.65741 0 123600 -390.66258 -390.66258 72.302663 74.065834 73.742696 69.099458 -390.66258 0 123700 -390.66276 -390.66276 -1.3661792 -1.0682276 3.6141888 -6.6444989 -390.66276 0 123800 -390.66276 -390.66276 0.35778639 -0.094229825 1.04823 0.11935904 -390.66276 0 123900 -390.66276 -390.66276 0.35854751 0.34802807 0.3726979 0.35491658 -390.66276 0 124000 -390.66276 -390.66276 -0.099154039 -0.37833873 -0.027534759 0.10841137 -390.66276 0 124100 -390.66276 -390.66276 -0.02723775 0.0055078515 -0.063152789 -0.024068313 -390.66276 0 124200 -390.66276 -390.66276 -0.060238559 -0.084758121 -0.079881587 -0.016075968 -390.66276 0 124300 -390.66276 -390.66276 -0.0054898586 -0.0015022082 -0.0039807281 -0.010986639 -390.66276 0 124400 -390.66276 -390.66276 -4.378981e-06 1.7677857e-05 -1.990467e-05 -1.091013e-05 -390.66276 0 124500 -390.66276 -390.66276 -1.3044281e-06 -2.5810159e-06 4.4325778e-06 -5.7648463e-06 -390.66276 0 124600 -390.66276 -390.66276 1.0804797e-08 1.0938711e-08 1.0639947e-08 1.0835733e-08 -390.66276 0 124663 -390.66276 -390.66276 1.7260641e-09 -1.5015389e-09 3.313283e-10 6.348403e-09 -390.66276 0 Loop time of 1.63727 on 1 procs for 1122 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65740819 -390.662764562 -390.662764562 Force two-norm initial, final = 0.787115 1.05204e-11 Force max component initial, final = 0.731772 7.55021e-12 Final line search alpha, max atom move = 1 7.55021e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3833 | 1.3833 | 1.3833 | 0.0 | 84.49 Neigh | 0.052157 | 0.052157 | 0.052157 | 0.0 | 3.19 Comm | 0.044555 | 0.044555 | 0.044555 | 0.0 | 2.72 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.07 Other | | 0.1559 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124663 -390.71757 -390.71757 -207.64967 -149.52897 -50.855943 -422.5641 -390.71757 0 124700 -390.71942 -390.71942 -37.892061 -56.385058 -14.697112 -42.594011 -390.71942 0 124800 -390.71955 -390.71955 26.444861 33.105258 19.86206 26.367264 -390.71955 0 124900 -390.71956 -390.71956 -1.5439837 -1.2437117 -3.6456355 0.25739599 -390.71956 0 125000 -390.71956 -390.71956 -0.63484776 -1.0244387 -1.3844859 0.50438136 -390.71956 0 125100 -390.71956 -390.71956 -0.029939156 -0.15745013 -0.074730914 0.14236358 -390.71956 0 125200 -390.71956 -390.71956 0.00074439472 0.022782154 -0.016008553 -0.0045404163 -390.71956 0 125300 -390.71956 -390.71956 -4.4270265e-06 1.1602743e-07 -3.0897611e-05 1.7500504e-05 -390.71956 0 125380 -390.71956 -390.71956 3.2405407e-05 3.8523172e-05 4.0741342e-05 1.7951706e-05 -390.71956 0 Loop time of 1.12103 on 1 procs for 717 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.717571917 -390.719556267 -390.719556267 Force two-norm initial, final = 0.54992 7.00508e-08 Force max component initial, final = 0.502239 4.84044e-08 Final line search alpha, max atom move = 1 4.84044e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85002 | 0.85002 | 0.85002 | 0.0 | 75.83 Neigh | 0.09139 | 0.09139 | 0.09139 | 0.0 | 8.15 Comm | 0.031456 | 0.031456 | 0.031456 | 0.0 | 2.81 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.1473 | | | 13.14 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 72 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 : 125380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125380 -390.75092 -390.75092 -131.10994 -139.87715 -7.5084964 -245.94417 -390.75092 0 125400 -390.75137 -390.75137 9.2364493 10.627792 8.061675 9.019881 -390.75137 0 125500 -390.75146 -390.75146 -0.50903919 -0.35538285 -0.81181217 -0.35992254 -390.75146 0 125600 -390.75146 -390.75146 0.3110131 0.52665916 0.6700519 -0.26367177 -390.75146 0 125700 -390.75146 -390.75146 0.66174163 0.35015524 0.68923751 0.94583216 -390.75146 0 125800 -390.75146 -390.75146 0.016266224 0.024750598 0.012548298 0.011499775 -390.75146 0 125900 -390.75146 -390.75146 5.1817154e-05 5.7519278e-05 1.4511052e-05 8.3421131e-05 -390.75146 0 126000 -390.75146 -390.75146 5.5502897e-09 -4.5405005e-08 4.7893229e-08 1.4162645e-08 -390.75146 0 126100 -390.75146 -390.75146 1.2913608e-09 2.3806298e-09 8.1057019e-09 -6.6122494e-09 -390.75146 0 126136 -390.75146 -390.75146 2.5941286e-09 1.9507423e-09 1.7604643e-09 4.0711793e-09 -390.75146 0 Loop time of 0.992186 on 1 procs for 756 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.750920634 -390.751461152 -390.751461152 Force two-norm initial, final = 0.341527 6.63023e-12 Force max component initial, final = 0.292237 4.83776e-12 Final line search alpha, max atom move = 1 4.83776e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90343 | 0.90343 | 0.90343 | 0.0 | 91.05 Neigh | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.19 Comm | 0.01852 | 0.01852 | 0.01852 | 0.0 | 1.87 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.05752 | | | 5.80 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 126136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126136 -390.75919 -390.75919 -32.801268 -69.968547 32.63654 -61.071798 -390.75919 0 126200 -390.75922 -390.75922 0.21870803 -2.6656572 2.8596964 0.46208487 -390.75922 0 126300 -390.75922 -390.75922 -0.12878351 -0.39597033 -0.054144883 0.063764667 -390.75922 0 126309 -390.75922 -390.75922 0.035730015 0.036286142 0.057825147 0.013078757 -390.75922 0 Loop time of 0.31756 on 1 procs for 173 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.759187127 -390.759216225 -390.759216225 Force two-norm initial, final = 0.117431 0.000110408 Force max component initial, final = 0.0831241 6.86885e-05 Final line search alpha, max atom move = 1 6.86885e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23452 | 0.23452 | 0.23452 | 0.0 | 73.85 Neigh | 0.0066185 | 0.0066185 | 0.0066185 | 0.0 | 2.08 Comm | 0.032644 | 0.032644 | 0.032644 | 0.0 | 10.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.05 Other | | 0.04358 | | | 13.72 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: 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 = 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 : 126309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126309 -390.74041 -390.74041 81.153279 32.854252 62.798488 147.8071 -390.74041 0 126400 -390.74058 -390.74058 1.2909748 -0.58321661 -2.1063853 6.5625265 -390.74058 0 126500 -390.74058 -390.74058 0.16241467 -0.22942514 -0.21166416 0.9283333 -390.74058 0 126600 -390.74058 -390.74058 -0.048097596 -0.79776004 0.071232473 0.58223478 -390.74058 0 126700 -390.74058 -390.74058 -0.039328066 -0.039429156 -0.029116839 -0.049438203 -390.74058 0 126740 -390.74058 -390.74058 -0.0046803342 -0.0050487495 -0.00017937462 -0.0088128784 -390.74058 0 Loop time of 0.864105 on 1 procs for 431 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.740412577 -390.740581088 -390.740581088 Force two-norm initial, final = 0.197385 1.46068e-05 Force max component initial, final = 0.175591 1.04691e-05 Final line search alpha, max atom move = 1 1.04691e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75021 | 0.75021 | 0.75021 | 0.0 | 86.82 Neigh | 0.050027 | 0.050027 | 0.050027 | 0.0 | 5.79 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 1.40 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.05116 | | | 5.92 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 40 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 : 126740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126740 -390.72378 -390.72378 69.097703 10.246066 71.380663 125.66638 -390.72378 0 126800 -390.72393 -390.72393 -0.80488361 -0.98021515 -0.92191191 -0.51252378 -390.72393 0 126900 -390.72394 -390.72394 0.060616941 0.095146972 0.097512495 -0.010808646 -390.72394 0 127000 -390.72394 -390.72394 0.10122413 0.12877353 0.10493673 0.069962126 -390.72394 0 127100 -390.72394 -390.72394 -0.0080041624 -0.020791334 0.022875091 -0.026096243 -390.72394 0 127200 -390.72394 -390.72394 0.00061935914 -0.0018864322 0.0013889687 0.0023555409 -390.72394 0 127300 -390.72394 -390.72394 -0.0007170598 -0.00073245118 -0.0007264066 -0.00069232163 -390.72394 0 127400 -390.72394 -390.72394 7.3251111e-07 3.9789179e-06 -5.8661957e-07 -1.194765e-06 -390.72394 0 127500 -390.72394 -390.72394 -4.0055543e-07 -7.2778493e-07 -6.947486e-09 -4.6693387e-07 -390.72394 0 127600 -390.72394 -390.72394 5.1797191e-09 1.4344365e-08 -6.1456952e-09 7.3404881e-09 -390.72394 0 127700 -390.72394 -390.72394 -3.1985893e-09 -6.5681538e-09 1.2622893e-09 -4.2899034e-09 -390.72394 0 127756 -390.72394 -390.72394 -4.5560952e-10 -3.4211757e-10 -2.6206379e-10 -7.6264719e-10 -390.72394 0 Loop time of 1.08146 on 1 procs for 1016 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.723784255 -390.723939118 -390.723939118 Force two-norm initial, final = 0.175654 1.43137e-12 Force max component initial, final = 0.149303 9.06071e-13 Final line search alpha, max atom move = 1 9.06071e-13 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9296 | 0.9296 | 0.9296 | 0.0 | 85.96 Neigh | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.01 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 2.26 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.1045 | | | 9.66 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: 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 = 23 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 : 127756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127756 -390.6889 -390.6889 133.18507 43.955342 86.414018 269.18586 -390.6889 0 127800 -390.68951 -390.68951 -38.433377 -38.368556 -24.687454 -52.244119 -390.68951 0 127900 -390.68956 -390.68956 0.10347131 -0.11647687 0.20581574 0.22107504 -390.68956 0 128000 -390.68956 -390.68956 -0.13758042 0.16245393 -0.082776194 -0.492419 -390.68956 0 128100 -390.68956 -390.68956 -0.062212119 -0.078106331 0.058339943 -0.16686997 -390.68956 0 128200 -390.68956 -390.68956 -0.046654308 -0.072998776 -0.0028485522 -0.064115596 -390.68956 0 128300 -390.68956 -390.68956 -0.020963834 -0.017515533 -0.022655435 -0.022720534 -390.68956 0 128400 -390.68956 -390.68956 -0.009517067 -0.028876335 0.0019246999 -0.0015995658 -390.68956 0 128494 -390.68956 -390.68956 0.0011027473 0.00045174006 0.0018356243 0.0010208775 -390.68956 0 Loop time of 1.12752 on 1 procs for 738 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.688903015 -390.689555514 -390.689555514 Force two-norm initial, final = 0.346689 7.27686e-06 Force max component initial, final = 0.319844 2.18151e-06 Final line search alpha, max atom move = 1 2.18151e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0077 | 1.0077 | 1.0077 | 0.0 | 89.37 Neigh | 0.032117 | 0.032117 | 0.032117 | 0.0 | 2.85 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 2.80 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.07 Other | | 0.05527 | | | 4.90 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128494 -390.64525 -390.64525 180.48093 66.776696 81.591498 393.0746 -390.64525 0 128500 -390.6461 -390.6461 -238.91695 -360.33873 -322.10243 -34.30968 -390.6461 0 128600 -390.64677 -390.64677 -6.9119725 -21.041098 9.0898476 -8.7846672 -390.64677 0 128700 -390.64679 -390.64679 -0.47604405 -0.55504707 -0.49205397 -0.38103111 -390.64679 0 128800 -390.6468 -390.6468 -0.071558957 -0.10579062 0.088226765 -0.19711301 -390.6468 0 128900 -390.6468 -390.6468 -0.011779117 0.0075964937 -0.055169509 0.012235665 -390.6468 0 129000 -390.6468 -390.6468 -0.0037791499 0.0051514042 -0.01742015 0.00093129634 -390.6468 0 129100 -390.6468 -390.6468 -0.00020809742 -0.00022514811 -0.00012686057 -0.00027228358 -390.6468 0 129200 -390.6468 -390.6468 2.1143497e-05 2.1791329e-05 2.1396607e-05 2.0242554e-05 -390.6468 0 129284 -390.6468 -390.6468 -1.030775e-08 1.1374749e-08 -6.5900688e-09 -3.5707932e-08 -390.6468 0 Loop time of 1.58063 on 1 procs for 790 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.645250712 -390.646795259 -390.646795259 Force two-norm initial, final = 0.494192 5.10043e-11 Force max component initial, final = 0.467126 4.24292e-11 Final line search alpha, max atom move = 1 4.24292e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2772 | 1.2772 | 1.2772 | 0.0 | 80.80 Neigh | 0.083412 | 0.083412 | 0.083412 | 0.0 | 5.28 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 2.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.05 Other | | 0.1812 | | | 11.46 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 92 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 : 129284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129284 -390.60626 -390.60626 205.82499 97.807593 67.45419 452.21318 -390.60626 0 129300 -390.60804 -390.60804 -191.25436 -159.64899 -247.55784 -166.55624 -390.60804 0 129400 -390.60854 -390.60854 0.060320133 -1.5856026 0.66433702 1.102226 -390.60854 0 129500 -390.60856 -390.60856 0.30610882 0.40632613 0.14464221 0.36735811 -390.60856 0 129600 -390.60856 -390.60856 0.7786542 -0.024596579 1.3171292 1.04343 -390.60856 0 129700 -390.60856 -390.60856 -0.032444626 -0.036484564 -0.0077086221 -0.05314069 -390.60856 0 129800 -390.60856 -390.60856 -0.022494232 -0.053204962 -0.0079168113 -0.0063609215 -390.60856 0 129900 -390.60856 -390.60856 -0.0011333711 -0.0014414776 -0.0010183422 -0.00094029353 -390.60856 0 130000 -390.60856 -390.60856 -9.8839983e-05 -5.9616013e-05 -6.3374442e-05 -0.00017352949 -390.60856 0 130100 -390.60856 -390.60856 9.7390076e-08 -3.0031182e-06 -2.4788481e-06 5.7741366e-06 -390.60856 0 130200 -390.60856 -390.60856 -3.6749615e-09 5.2081973e-09 5.0450343e-09 -2.1278116e-08 -390.60856 0 130237 -390.60856 -390.60856 6.6676493e-09 -2.4293104e-09 2.4771317e-08 -2.3390584e-09 -390.60856 0 Loop time of 1.50821 on 1 procs for 953 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.606263318 -390.608559066 -390.608559066 Force two-norm initial, final = 0.569308 3.04449e-11 Force max component initial, final = 0.537541 2.94604e-11 Final line search alpha, max atom move = 1 2.94604e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3589 | 1.3589 | 1.3589 | 0.0 | 90.10 Neigh | 0.036938 | 0.036938 | 0.036938 | 0.0 | 2.45 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 1.68 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.07 Other | | 0.08589 | | | 5.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 86 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 : 130237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130237 -390.57885 -390.57885 104.02555 -10.175464 63.005876 259.24625 -390.57885 0 130300 -390.57938 -390.57938 -0.39948857 -12.211598 6.2306578 4.7824747 -390.57938 0 130400 -390.57941 -390.57941 0.050825199 -0.52369084 0.60438394 0.071782496 -390.57941 0 130500 -390.57941 -390.57941 0.59250947 0.54785658 0.39431119 0.83536064 -390.57941 0 130600 -390.57941 -390.57941 -0.0048713108 -0.028953659 0.040108863 -0.025769136 -390.57941 0 130700 -390.57941 -390.57941 0.0057863939 0.0053807543 -0.0082352587 0.020213686 -390.57941 0 130779 -390.57941 -390.57941 -0.023378424 0.00067566113 0.018199491 -0.089010425 -390.57941 0 Loop time of 0.744979 on 1 procs for 542 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.578853624 -390.579406077 -390.579406077 Force two-norm initial, final = 0.323254 0.000112412 Force max component initial, final = 0.30826 0.000105829 Final line search alpha, max atom move = 1 0.000105829 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62464 | 0.62464 | 0.62464 | 0.0 | 83.85 Neigh | 0.023826 | 0.023826 | 0.023826 | 0.0 | 3.20 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 1.91 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.08 Other | | 0.08162 | | | 10.96 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 130779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130779 -390.55215 -390.55215 -46.773097 -198.6904 59.013928 -0.64281476 -390.55215 0 130800 -390.55224 -390.55224 -2.5650139 -2.4665057 -1.3533227 -3.8752134 -390.55224 0 130840 -390.55224 -390.55224 0.00088897547 -0.011209357 0.0066594314 0.0072168521 -390.55224 0 Loop time of 0.114637 on 1 procs for 61 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552153447 -390.552243516 -390.552243516 Force two-norm initial, final = 0.248108 2.59391e-05 Force max component initial, final = 0.236288 1.33332e-05 Final line search alpha, max atom move = 1 1.33332e-05 Iterations, force evaluations = 61 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10542 | 0.10542 | 0.10542 | 0.0 | 91.96 Neigh | 0.0025978 | 0.0025978 | 0.0025978 | 0.0 | 2.27 Comm | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 1.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.05 Other | | 0.004879 | | | 4.26 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 130840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130840 -390.52522 -390.52522 -77.868158 -225.28599 44.772104 -53.090591 -390.52522 0 130900 -390.52539 -390.52539 -0.006240507 0.61934927 0.27763115 -0.91570194 -390.52539 0 131000 -390.52539 -390.52539 0.2687416 0.27486732 0.20342413 0.32793333 -390.52539 0 131100 -390.52539 -390.52539 0.66661764 0.46229261 0.86847809 0.66908223 -390.52539 0 131200 -390.52539 -390.52539 -0.17656315 -0.14856162 -0.17430717 -0.20682065 -390.52539 0 131300 -390.52539 -390.52539 0.00059497942 0.001260416 0.00061546227 -9.0939972e-05 -390.52539 0 131400 -390.52539 -390.52539 -5.3734136e-05 8.4284171e-06 0.00018487848 -0.00035450931 -390.52539 0 131500 -390.52539 -390.52539 -4.379251e-05 -1.5050182e-05 -5.3119367e-05 -6.3207982e-05 -390.52539 0 131600 -390.52539 -390.52539 -8.4967948e-06 -7.9380579e-06 -8.3174446e-06 -9.234882e-06 -390.52539 0 131700 -390.52539 -390.52539 -3.6384821e-10 -8.6130434e-10 2.7500709e-10 -5.0524736e-10 -390.52539 0 131800 -390.52539 -390.52539 1.8652681e-10 4.4455914e-10 1.5887948e-09 -1.4737735e-09 -390.52539 0 131839 -390.52539 -390.52539 -7.8212323e-11 2.8036942e-10 -4.1692538e-10 -9.8081005e-11 -390.52539 0 Loop time of 1.85053 on 1 procs for 999 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525222897 -390.525394979 -390.525394979 Force two-norm initial, final = 0.283431 1.17632e-12 Force max component initial, final = 0.267899 4.95652e-13 Final line search alpha, max atom move = 1 4.95652e-13 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 88.06 Neigh | 0.0056968 | 0.0056968 | 0.0056968 | 0.0 | 0.31 Comm | 0.048556 | 0.048556 | 0.048556 | 0.0 | 2.62 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.1654 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 131839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131839 -390.5 -390.5 -31.726038 -127.05692 26.880273 4.9985365 -390.5 0 131900 -390.50004 -390.50004 0.40529317 -0.083893917 0.84865753 0.45111589 -390.50004 0 132000 -390.50004 -390.50004 0.13656337 0.27903896 0.074269677 0.056381488 -390.50004 0 132100 -390.50004 -390.50004 0.046520214 0.02560576 0.08521468 0.028740201 -390.50004 0 132200 -390.50004 -390.50004 0.00063695617 -0.00027206353 0.001697465 0.00048546706 -390.50004 0 132300 -390.50004 -390.50004 0.00019402665 0.00166651 -0.00038299296 -0.00070143709 -390.50004 0 132400 -390.50004 -390.50004 7.2034394e-05 0.00018964418 -4.5192952e-05 7.1651957e-05 -390.50004 0 132500 -390.50004 -390.50004 1.0902501e-06 1.2499342e-06 6.3024552e-07 1.3905705e-06 -390.50004 0 132600 -390.50004 -390.50004 -6.5253789e-09 -8.0949793e-09 -7.8752303e-09 -3.6059271e-09 -390.50004 0 132679 -390.50004 -390.50004 1.7191171e-09 4.594151e-09 4.6659074e-10 9.6609614e-11 -390.50004 0 Loop time of 0.893941 on 1 procs for 840 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500004519 -390.500039433 -390.500039433 Force two-norm initial, final = 0.155569 5.79351e-12 Force max component initial, final = 0.151075 5.46331e-12 Final line search alpha, max atom move = 1 5.46331e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78753 | 0.78753 | 0.78753 | 0.0 | 88.10 Neigh | 0.0025876 | 0.0025876 | 0.0025876 | 0.0 | 0.29 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 2.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.08132 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 132679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132679 -390.47776 -390.47776 52.230249 37.21648 7.2348505 112.23942 -390.47776 0 132700 -390.47783 -390.47783 -8.6470484 -37.01446 -2.2394313 13.312746 -390.47783 0 132800 -390.47784 -390.47784 1.6321476 0.48733682 2.0358279 2.3732781 -390.47784 0 132900 -390.47785 -390.47785 -0.23812993 -0.30498008 -0.33770482 -0.071704874 -390.47785 0 133000 -390.47785 -390.47785 -0.074840322 -0.11353136 -0.11485899 0.0038693906 -390.47785 0 133100 -390.47785 -390.47785 -0.016692421 -0.011253621 -0.044897295 0.0060736538 -390.47785 0 133200 -390.47785 -390.47785 -0.0053834849 -0.018151756 0.0091860327 -0.0071847313 -390.47785 0 133300 -390.47785 -390.47785 -0.00073559018 0.00027401416 -0.0010363599 -0.0014444248 -390.47785 0 133400 -390.47785 -390.47785 -9.6406611e-05 -8.1226342e-05 -4.8800488e-05 -0.000159193 -390.47785 0 133500 -390.47785 -390.47785 -2.2249131e-10 -1.0002086e-07 -5.4637171e-08 1.5399055e-07 -390.47785 0 133525 -390.47785 -390.47785 1.4479538e-08 1.3073806e-08 2.3057819e-08 7.3069888e-09 -390.47785 0 Loop time of 1.18697 on 1 procs for 846 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477758034 -390.477845198 -390.477845198 Force two-norm initial, final = 0.142774 3.69204e-11 Force max component initial, final = 0.133451 2.74186e-11 Final line search alpha, max atom move = 1 2.74186e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 85.59 Neigh | 0.012538 | 0.012538 | 0.012538 | 0.0 | 1.06 Comm | 0.052449 | 0.052449 | 0.052449 | 0.0 | 4.42 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.08 Other | | 0.105 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 133525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133525 -390.46048 -390.46048 124.5747 184.32058 -12.340665 201.7442 -390.46048 0 133600 -390.46088 -390.46088 -2.0158197 -1.162239 -1.9936533 -2.8915669 -390.46088 0 133700 -390.46089 -390.46089 1.1041937 2.299175 0.8366089 0.17679724 -390.46089 0 133800 -390.46089 -390.46089 0.51643978 0.63143511 0.79487379 0.12301045 -390.46089 0 133900 -390.46089 -390.46089 -0.024812141 -0.10439051 -0.049158268 0.079112351 -390.46089 0 134000 -390.46089 -390.46089 -0.026577279 -0.051384781 0.047943619 -0.076290674 -390.46089 0 134100 -390.46089 -390.46089 -0.0044294306 -0.012351017 0.0045570583 -0.0054943329 -390.46089 0 134200 -390.46089 -390.46089 -7.7870298e-05 -0.00015060815 1.3246397e-05 -9.6249138e-05 -390.46089 0 134300 -390.46089 -390.46089 -1.8697601e-07 -1.7124967e-07 -1.9053724e-07 -1.9914112e-07 -390.46089 0 134400 -390.46089 -390.46089 -2.2367133e-08 1.8061386e-08 -5.8964807e-08 -2.6197976e-08 -390.46089 0 134481 -390.46089 -390.46089 4.3175725e-09 1.3571307e-08 -5.2930177e-09 4.6744279e-09 -390.46089 0 Loop time of 1.35038 on 1 procs for 956 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460483662 -390.460890432 -390.460890432 Force two-norm initial, final = 0.329537 1.98743e-11 Force max component initial, final = 0.239887 1.61366e-11 Final line search alpha, max atom move = 1 1.61366e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 84.37 Neigh | 0.026388 | 0.026388 | 0.026388 | 0.0 | 1.95 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 3.75 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.08 Other | | 0.1328 | | | 9.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 60 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 : 134481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134481 -390.45047 -390.45047 133.76146 230.30146 -30.065078 201.04799 -390.45047 0 134500 -390.45085 -390.45085 83.291266 40.462282 99.578551 109.83296 -390.45085 0 134600 -390.45092 -390.45092 -2.3786097 -0.51500775 -4.3395742 -2.2812472 -390.45092 0 134700 -390.45092 -390.45092 -0.93161664 -0.42409069 -2.1301687 -0.24059055 -390.45092 0 134800 -390.45092 -390.45092 -0.46387806 -0.52041074 -0.064764013 -0.80645944 -390.45092 0 134900 -390.45093 -390.45093 -0.0071780258 0.011767545 0.04228344 -0.075585063 -390.45093 0 135000 -390.45093 -390.45093 -0.022193276 -0.0069121468 -0.06507665 0.0054089673 -390.45093 0 135100 -390.45093 -390.45093 -0.0094888977 -0.0039837231 -0.014497761 -0.0099852088 -390.45093 0 135200 -390.45093 -390.45093 3.0791026e-05 6.1403147e-06 0.00024491088 -0.00015867811 -390.45093 0 135300 -390.45093 -390.45093 3.7683428e-05 4.220715e-05 3.3529225e-05 3.7313908e-05 -390.45093 0 135400 -390.45093 -390.45093 -3.2530546e-07 -3.1022183e-07 -3.2030969e-07 -3.4538485e-07 -390.45093 0 135500 -390.45093 -390.45093 -9.6284928e-10 8.0256445e-09 -5.8583904e-09 -5.055802e-09 -390.45093 0 135559 -390.45093 -390.45093 -4.2413685e-09 -3.5747356e-09 -3.6624776e-09 -5.4868923e-09 -390.45093 0 Loop time of 1.8792 on 1 procs for 1078 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450468497 -390.450925103 -390.450925103 Force two-norm initial, final = 0.36882 9.54906e-12 Force max component initial, final = 0.273893 6.52583e-12 Final line search alpha, max atom move = 1 6.52583e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6593 | 1.6593 | 1.6593 | 0.0 | 88.30 Neigh | 0.049304 | 0.049304 | 0.049304 | 0.0 | 2.62 Comm | 0.029589 | 0.029589 | 0.029589 | 0.0 | 1.57 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.06 Other | | 0.1396 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 135559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135559 -390.44893 -390.44893 41.203247 121.71937 -36.149279 38.039653 -390.44893 0 135600 -390.44895 -390.44895 0.29717435 0.36567903 0.11040294 0.41544107 -390.44895 0 135700 -390.44895 -390.44895 1.6287447 1.3104735 1.9553817 1.6203789 -390.44895 0 135800 -390.44895 -390.44895 0.018257112 -0.011611635 0.053050334 0.013332637 -390.44895 0 135900 -390.44895 -390.44895 0.024614919 0.015204369 0.083009917 -0.024369529 -390.44895 0 135985 -390.44895 -390.44895 -0.0024691455 0.0038471046 -0.013516947 0.0022624062 -390.44895 0 Loop time of 0.731148 on 1 procs for 426 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448928371 -390.448949203 -390.448949203 Force two-norm initial, final = 0.157779 1.69662e-05 Force max component initial, final = 0.144789 1.60816e-05 Final line search alpha, max atom move = 1 1.60816e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61965 | 0.61965 | 0.61965 | 0.0 | 84.75 Neigh | 0.0046158 | 0.0046158 | 0.0046158 | 0.0 | 0.63 Comm | 0.027737 | 0.027737 | 0.027737 | 0.0 | 3.79 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.07858 | | | 10.75 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: 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 = 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 : 135985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135985 -390.45844 -390.45844 -111.57138 -61.805973 -35.746915 -237.16125 -390.45844 0 136000 -390.45949 -390.45949 57.366365 -65.737036 129.047 108.78913 -390.45949 0 136100 -390.45979 -390.45979 -2.2588459 -2.4219557 -0.37872681 -3.9758551 -390.45979 0 136200 -390.45979 -390.45979 0.19984362 0.28409405 0.13287419 0.18256262 -390.45979 0 136300 -390.45979 -390.45979 0.27542671 -0.112688 0.67551342 0.26345469 -390.45979 0 136400 -390.45979 -390.45979 0.12172101 0.25615799 0.16547031 -0.056465263 -390.45979 0 136500 -390.45979 -390.45979 0.053067443 0.10588903 0.06237868 -0.0090653791 -390.45979 0 136600 -390.45979 -390.45979 0.051792581 0.015440611 0.15028728 -0.010350149 -390.45979 0 136700 -390.45979 -390.45979 0.0051607619 -0.0059375687 0.025783292 -0.0043634374 -390.45979 0 136800 -390.45979 -390.45979 0.023077197 -0.0087942507 0.030326062 0.04769978 -390.45979 0 136900 -390.45979 -390.45979 0.0019765008 0.0020543387 0.0040206175 -0.0001454538 -390.45979 0 136913 -390.45979 -390.45979 -0.0084097971 -0.006920748 -0.017122783 -0.0011858598 -390.45979 0 Loop time of 0.995263 on 1 procs for 928 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458435258 -390.459794088 -390.459794088 Force two-norm initial, final = 0.308404 2.32452e-05 Force max component initial, final = 0.282127 2.03603e-05 Final line search alpha, max atom move = 1 2.03603e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82216 | 0.82216 | 0.82216 | 0.0 | 82.61 Neigh | 0.061675 | 0.061675 | 0.061675 | 0.0 | 6.20 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 2.48 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.08555 | | | 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: 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 = 66 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 : 136913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136913 -390.48247 -390.48247 -143.69958 -75.944338 -54.004246 -301.15015 -390.48247 0 137000 -390.48412 -390.48412 -0.030622071 10.819979 -13.715677 2.8038316 -390.48412 0 137100 -390.48414 -390.48414 -1.2170703 -2.5976562 0.11370787 -1.1672625 -390.48414 0 137200 -390.48414 -390.48414 0.15755866 -0.15860917 0.41172263 0.21956253 -390.48414 0 137300 -390.48414 -390.48414 0.41679632 0.015312674 0.65857693 0.57649935 -390.48414 0 137400 -390.48414 -390.48414 0.031329034 -0.017700433 0.06018872 0.051498815 -390.48414 0 137500 -390.48414 -390.48414 0.0080897832 0.026182095 -0.0034547852 0.0015420393 -390.48414 0 137600 -390.48414 -390.48414 0.00031355473 0.00022980137 3.024633e-05 0.0006806165 -390.48414 0 137700 -390.48414 -390.48414 1.4250197e-05 3.105947e-05 7.8007814e-06 3.8903384e-06 -390.48414 0 137800 -390.48414 -390.48414 -1.7129065e-06 -1.9784844e-06 -1.2445304e-06 -1.9157048e-06 -390.48414 0 137900 -390.48414 -390.48414 -8.7171517e-09 -6.7998484e-09 -1.0862532e-08 -8.4890748e-09 -390.48414 0 138000 -390.48414 -390.48414 1.2132013e-10 1.7087521e-09 -1.8585931e-09 5.138014e-10 -390.48414 0 138008 -390.48414 -390.48414 1.1919e-09 1.5879975e-09 9.994386e-10 9.8826408e-10 -390.48414 0 Loop time of 1.54815 on 1 procs for 1095 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482467683 -390.484140919 -390.484140919 Force two-norm initial, final = 0.389794 2.89073e-12 Force max component initial, final = 0.358148 1.88809e-12 Final line search alpha, max atom move = 1 1.88809e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3749 | 1.3749 | 0.0 | 88.81 Neigh | 0.027263 | 0.027263 | 0.027263 | 0.0 | 1.76 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 1.80 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.07 Other | | 0.1168 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 138008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138008 -390.50938 -390.50938 -100.45785 -20.785624 -69.80017 -210.78776 -390.50938 0 138100 -390.51005 -390.51005 2.0693937 0.68036305 3.7024332 1.8253848 -390.51005 0 138200 -390.51007 -390.51007 1.0764585 0.56476738 1.1194844 1.5451238 -390.51007 0 138300 -390.51007 -390.51007 -0.0085089231 -0.0021189428 -0.0099142842 -0.013493542 -390.51007 0 138400 -390.51007 -390.51007 -5.4515877e-05 0.0012038909 -0.00066612388 -0.00070131468 -390.51007 0 138500 -390.51007 -390.51007 -0.0042787006 -0.005297443 -0.0033642964 -0.0041743623 -390.51007 0 138600 -390.51007 -390.51007 9.5981994e-05 0.00013411581 5.9656633e-05 9.4173538e-05 -390.51007 0 138700 -390.51007 -390.51007 1.0275853e-06 8.3727246e-06 -9.8332134e-06 4.5432446e-06 -390.51007 0 138800 -390.51007 -390.51007 -1.0682339e-08 -1.4040088e-08 -1.342219e-08 -4.5847385e-09 -390.51007 0 138900 -390.51007 -390.51007 4.3100374e-09 1.127747e-08 -2.378757e-09 4.031399e-09 -390.51007 0 139000 -390.51007 -390.51007 9.4812863e-09 1.0834268e-08 1.0490425e-08 7.1191663e-09 -390.51007 0 139026 -390.51007 -390.51007 -6.6498843e-09 -7.2275453e-09 -7.0745054e-09 -5.6476021e-09 -390.51007 0 Loop time of 1.58566 on 1 procs for 1018 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509383525 -390.510066698 -390.510066698 Force two-norm initial, final = 0.274712 1.38226e-11 Force max component initial, final = 0.250609 8.59101e-12 Final line search alpha, max atom move = 1 8.59101e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 88.17 Neigh | 0.038832 | 0.038832 | 0.038832 | 0.0 | 2.45 Comm | 0.041327 | 0.041327 | 0.041327 | 0.0 | 2.61 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.07 Other | | 0.1062 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 139026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139026 -390.52631 -390.52631 -51.746267 17.798311 -67.080972 -105.95614 -390.52631 0 139100 -390.52647 -390.52647 -0.79261068 -0.78364883 -0.61257576 -0.98160744 -390.52647 0 139200 -390.52647 -390.52647 -0.78920487 -1.0877991 -0.73091744 -0.54889809 -390.52647 0 139300 -390.52647 -390.52647 -0.0086647598 0.0064651679 -0.017792155 -0.014667293 -390.52647 0 139400 -390.52647 -390.52647 0.032621492 0.036833804 0.024415905 0.036614768 -390.52647 0 139500 -390.52647 -390.52647 7.6272744e-05 0.00082924131 -0.00071615621 0.00011573313 -390.52647 0 139600 -390.52647 -390.52647 6.8356467e-07 3.3213515e-07 2.9258801e-06 -1.2073212e-06 -390.52647 0 139700 -390.52647 -390.52647 2.927803e-08 -1.6982692e-07 1.1850483e-07 1.3915618e-07 -390.52647 0 139719 -390.52647 -390.52647 -1.5140582e-06 -1.7236321e-06 -1.3770064e-06 -1.4415361e-06 -390.52647 0 Loop time of 1.18548 on 1 procs for 693 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526306241 -390.526472992 -390.526472992 Force two-norm initial, final = 0.154706 3.14272e-09 Force max component initial, final = 0.125951 2.04855e-09 Final line search alpha, max atom move = 1 2.04855e-09 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94152 | 0.94152 | 0.94152 | 0.0 | 79.42 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 2.56 Comm | 0.065678 | 0.065678 | 0.065678 | 0.0 | 5.54 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.147 | | | 12.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 139719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139719 -390.52768 -390.52768 -1.3117146 52.942176 -54.892027 -1.985293 -390.52768 0 139800 -390.52769 -390.52769 0.080107808 -0.090255297 0.20253535 0.12804337 -390.52769 0 139900 -390.52769 -390.52769 0.02377823 0.041020918 0.014861136 0.015452636 -390.52769 0 140000 -390.52769 -390.52769 0.012067071 0.02061663 0.0077466383 0.0078379457 -390.52769 0 Loop time of 0.415923 on 1 procs for 281 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527683617 -390.527689275 -390.527689275 Force two-norm initial, final = 0.0906883 2.83928e-05 Force max component initial, final = 0.0652449 2.45029e-05 Final line search alpha, max atom move = 1 2.45029e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34278 | 0.34278 | 0.34278 | 0.0 | 82.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073967 | 0.0073967 | 0.0073967 | 0.0 | 1.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.08 Other | | 0.06536 | | | 15.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 140000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140000 -390.51066 -390.51066 60.328386 89.151734 -35.221849 127.05527 -390.51066 0 140100 -390.5109 -390.5109 -0.15171332 -0.17290358 -0.1728454 -0.10939097 -390.5109 0 140200 -390.51091 -390.51091 -1.0990338 -1.2223256 -1.2601208 -0.81465489 -390.51091 0 140300 -390.51091 -390.51091 0.00069712184 0.0094628379 0.010726162 -0.018097635 -390.51091 0 140400 -390.51091 -390.51091 -0.00019602437 -0.0013971027 -0.00069688618 0.0015059158 -390.51091 0 140500 -390.51091 -390.51091 3.0969243e-07 1.3501492e-07 -8.4352234e-07 1.6375847e-06 -390.51091 0 140600 -390.51091 -390.51091 2.3964401e-08 2.182189e-08 4.1552676e-08 8.5186385e-09 -390.51091 0 140659 -390.51091 -390.51091 -2.7717251e-09 -3.7304541e-09 -1.717858e-10 -4.4129352e-09 -390.51091 0 Loop time of 1.28248 on 1 procs for 659 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510660287 -390.510905683 -390.510905683 Force two-norm initial, final = 0.193725 7.37308e-12 Force max component initial, final = 0.151018 5.24502e-12 Final line search alpha, max atom move = 1 5.24502e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 83.56 Neigh | 0.040265 | 0.040265 | 0.040265 | 0.0 | 3.14 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 1.33 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1526 | | | 11.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 140659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140659 -390.47421 -390.47421 129.17559 98.674559 -1.8719441 290.72416 -390.47421 0 140700 -390.47549 -390.47549 16.380743 25.21485 13.368542 10.558836 -390.47549 0 140800 -390.47562 -390.47562 -0.52779314 -0.56554718 -0.54156477 -0.47626746 -390.47562 0 140900 -390.47562 -390.47562 0.070009153 0.030666879 0.71776871 -0.53840813 -390.47562 0 141000 -390.47562 -390.47562 -0.16478906 -0.16500175 -0.14399063 -0.1853748 -390.47562 0 141100 -390.47562 -390.47562 0.024866041 -0.007833353 0.035130946 0.047300532 -390.47562 0 141125 -390.47562 -390.47562 0.0086332241 0.014393 0.024869659 -0.013362986 -390.47562 0 Loop time of 1.07588 on 1 procs for 466 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474208295 -390.475618139 -390.475618139 Force two-norm initial, final = 0.378207 4.13834e-05 Force max component initial, final = 0.345593 2.95732e-05 Final line search alpha, max atom move = 1 2.95732e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87552 | 0.87552 | 0.87552 | 0.0 | 81.38 Neigh | 0.082764 | 0.082764 | 0.082764 | 0.0 | 7.69 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.30 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.0922 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141125 -390.42398 -390.42398 207.50566 103.98836 44.394448 474.13418 -390.42398 0 141200 -390.42827 -390.42827 3.7641682 -2.8338379 10.416529 3.7098133 -390.42827 0 141300 -390.42841 -390.42841 -1.4689695 -1.6540749 -1.2821744 -1.4706592 -390.42841 0 141400 -390.42842 -390.42842 -2.087981 -1.9919301 -1.7994413 -2.4725715 -390.42842 0 141500 -390.42842 -390.42842 -0.26576636 -0.46311276 0.23621963 -0.57040596 -390.42842 0 141600 -390.42842 -390.42842 0.04759788 0.25816575 -0.069437757 -0.045934348 -390.42842 0 141700 -390.42842 -390.42842 0.058306454 -0.21220587 0.13492903 0.2521962 -390.42842 0 141800 -390.42842 -390.42842 0.0029178728 0.0063774552 0.030952393 -0.02857623 -390.42842 0 141900 -390.42842 -390.42842 0.0001944978 -0.0029058566 0.0005032987 0.0029860513 -390.42842 0 142000 -390.42842 -390.42842 2.1989894e-05 2.3749436e-05 2.2065014e-05 2.0155232e-05 -390.42842 0 142100 -390.42842 -390.42842 5.312371e-09 -1.7506953e-08 -4.5926336e-08 7.9370402e-08 -390.42842 0 142200 -390.42842 -390.42842 -1.433678e-09 -2.2918444e-09 -7.4845354e-10 -1.260736e-09 -390.42842 0 142300 -390.42842 -390.42842 -1.5925096e-09 -1.4563313e-09 -1.9383213e-09 -1.3828762e-09 -390.42842 0 142338 -390.42842 -390.42842 6.7385401e-10 8.1927088e-10 1.3816105e-09 -1.7931933e-10 -390.42842 0 Loop time of 1.66403 on 1 procs for 1213 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423979346 -390.428420463 -390.428420463 Force two-norm initial, final = 0.603308 2.06966e-12 Force max component initial, final = 0.563769 1.64364e-12 Final line search alpha, max atom move = 1 1.64364e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 85.61 Neigh | 0.078556 | 0.078556 | 0.078556 | 0.0 | 4.72 Comm | 0.049472 | 0.049472 | 0.049472 | 0.0 | 2.97 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.08 Other | | 0.1098 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142338 -390.37551 -390.37551 260.98952 105.54019 80.821364 596.60702 -390.37551 0 142400 -390.38333 -390.38333 37.858694 59.216665 -30.599377 84.958793 -390.38333 0 142500 -390.38376 -390.38376 -3.5783903 -4.1349255 -5.5739622 -1.0262833 -390.38376 0 142600 -390.38377 -390.38377 1.3631049 -0.53844207 2.3150441 2.3127127 -390.38377 0 142700 -390.38377 -390.38377 0.49098923 2.2180281 -1.7619077 1.0168473 -390.38377 0 142800 -390.38377 -390.38377 0.092556935 0.11864708 0.1127526 0.046271117 -390.38377 0 142900 -390.38377 -390.38377 0.088064614 0.10676231 0.057071161 0.10036037 -390.38377 0 143000 -390.38377 -390.38377 0.028233823 0.039611604 0.023635089 0.021454776 -390.38377 0 143100 -390.38377 -390.38377 0.00040468747 -0.0014491526 0.00093340837 0.0017298067 -390.38377 0 143200 -390.38377 -390.38377 -0.00020152407 0.00014082257 -0.00034925472 -0.00039614006 -390.38377 0 143300 -390.38377 -390.38377 0.00039188992 0.00025676586 0.00044251222 0.00047639167 -390.38377 0 143400 -390.38377 -390.38377 -2.4695724e-06 1.0188354e-05 1.7045758e-05 -3.4642829e-05 -390.38377 0 143500 -390.38377 -390.38377 1.002861e-08 3.3733818e-08 -2.2681521e-08 1.9033532e-08 -390.38377 0 143522 -390.38377 -390.38377 2.2805181e-08 2.4911659e-08 1.6864339e-08 2.6639545e-08 -390.38377 0 Loop time of 1.6913 on 1 procs for 1184 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375508847 -390.383771334 -390.383771334 Force two-norm initial, final = 0.759333 4.8733e-11 Force max component initial, final = 0.709771 3.16886e-11 Final line search alpha, max atom move = 1 3.16886e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 86.35 Neigh | 0.044677 | 0.044677 | 0.044677 | 0.0 | 2.64 Comm | 0.04458 | 0.04458 | 0.04458 | 0.0 | 2.64 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.08 Other | | 0.1401 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 105 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143522 -390.34166 -390.34166 203.27799 53.273675 55.747541 500.81276 -390.34166 0 143600 -390.34803 -390.34803 1.5611007 6.697844 -0.48867276 -1.5258692 -390.34803 0 143700 -390.3482 -390.3482 5.2582358 6.0429268 3.6380065 6.0937741 -390.3482 0 143800 -390.34821 -390.34821 0.59472469 0.2531739 0.57527113 0.95572905 -390.34821 0 143900 -390.34821 -390.34821 -0.055857968 0.018345225 0.048811802 -0.23473093 -390.34821 0 144000 -390.34821 -390.34821 -0.15991479 -0.20128029 -0.13133332 -0.14713075 -390.34821 0 144100 -390.34821 -390.34821 -0.0656679 -0.024480147 -0.14644193 -0.026081626 -390.34821 0 144200 -390.34821 -390.34821 -0.011753063 0.01181256 -0.0053537405 -0.041718008 -390.34821 0 144300 -390.34821 -390.34821 -0.026398609 -0.086347178 0.012634527 -0.0054831757 -390.34821 0 144400 -390.34821 -390.34821 -0.0047468971 -0.0066182187 0.0098937342 -0.017516207 -390.34821 0 144500 -390.34821 -390.34821 -0.0058476471 -0.0057097562 -0.0080664578 -0.0037667273 -390.34821 0 144600 -390.34821 -390.34821 0.00033842956 0.00033174842 0.00034880969 0.00033473059 -390.34821 0 144700 -390.34821 -390.34821 -2.0826303e-07 -3.064733e-07 -7.3843381e-08 -2.4447242e-07 -390.34821 0 144753 -390.34821 -390.34821 5.723579e-09 2.5610013e-08 3.1742835e-09 -1.1613559e-08 -390.34821 0 Loop time of 1.65353 on 1 procs for 1231 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341662385 -390.348207614 -390.348207614 Force two-norm initial, final = 0.635296 3.54948e-11 Force max component initial, final = 0.596267 3.05153e-11 Final line search alpha, max atom move = 1 3.05153e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3668 | 1.3668 | 1.3668 | 0.0 | 82.66 Neigh | 0.0908 | 0.0908 | 0.0908 | 0.0 | 5.49 Comm | 0.036785 | 0.036785 | 0.036785 | 0.0 | 2.22 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.09 Other | | 0.1575 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 123 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144753 -390.31507 -390.31507 107.64342 -53.172135 40.74543 335.35697 -390.31507 0 144800 -390.31812 -390.31812 -29.792798 -18.617491 -8.7681328 -61.992769 -390.31812 0 144900 -390.31823 -390.31823 -1.1646279 -1.2576857 -0.87884033 -1.3573576 -390.31823 0 145000 -390.31824 -390.31824 -0.95617434 0.11495131 -1.4632798 -1.5201945 -390.31824 0 145100 -390.31824 -390.31824 -1.2094815 -0.99464453 -0.076410211 -2.5573897 -390.31824 0 145200 -390.31824 -390.31824 0.17288731 0.09226872 0.17619347 0.25019972 -390.31824 0 145300 -390.31824 -390.31824 0.10936954 0.030963739 0.31104608 -0.013901188 -390.31824 0 145400 -390.31824 -390.31824 0.0018884243 -0.034564777 0.0081691187 0.032060931 -390.31824 0 145500 -390.31824 -390.31824 0.0032229235 0.0027893873 0.0028089112 0.004070472 -390.31824 0 145600 -390.31824 -390.31824 -0.0017960232 -0.0029104429 -0.0013412896 -0.0011363371 -390.31824 0 145700 -390.31824 -390.31824 -1.9803761e-06 6.6349942e-06 -2.4399808e-05 1.1823686e-05 -390.31824 0 145712 -390.31824 -390.31824 -1.8510315e-06 5.2725695e-06 -6.6142978e-06 -4.2113662e-06 -390.31824 0 Loop time of 1.84374 on 1 procs for 959 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315067203 -390.318238626 -390.318238626 Force two-norm initial, final = 0.438139 4.79586e-08 Force max component initial, final = 0.39953 1.34947e-08 Final line search alpha, max atom move = 1 1.34947e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5775 | 1.5775 | 1.5775 | 0.0 | 85.56 Neigh | 0.046595 | 0.046595 | 0.046595 | 0.0 | 2.53 Comm | 0.026059 | 0.026059 | 0.026059 | 0.0 | 1.41 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.06 Other | | 0.1924 | | | 10.43 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 82 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 : 145712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145712 -390.28308 -390.28308 9.0935656 -121.97313 8.0818148 141.17201 -390.28308 0 145800 -390.28415 -390.28415 2.5806439 5.9939465 1.8242952 -0.076310146 -390.28415 0 145900 -390.28416 -390.28416 0.034528201 0.044153417 0.026782207 0.03264898 -390.28416 0 146000 -390.28416 -390.28416 0.10842843 0.18745071 -0.082515275 0.22034986 -390.28416 0 146100 -390.28416 -390.28416 0.0086035248 0.014115073 0.014968731 -0.0032732296 -390.28416 0 146200 -390.28416 -390.28416 0.0047661673 -0.001136859 0.0017709627 0.013664398 -390.28416 0 146300 -390.28416 -390.28416 0.036787374 0.043727096 0.039281286 0.027353741 -390.28416 0 146400 -390.28416 -390.28416 0.0029858281 -0.0039721704 0.0037977566 0.0091318983 -390.28416 0 146500 -390.28416 -390.28416 -0.0001134237 -0.00074036643 0.0022779259 -0.0018778306 -390.28416 0 146600 -390.28416 -390.28416 -1.3428166e-05 -1.4132961e-05 -1.6112897e-05 -1.003864e-05 -390.28416 0 146700 -390.28416 -390.28416 -1.2190038e-07 -1.1440057e-08 -1.1359268e-07 -2.4066839e-07 -390.28416 0 146800 -390.28416 -390.28416 3.3376863e-09 4.9984396e-09 2.6540363e-09 2.3605831e-09 -390.28416 0 146825 -390.28416 -390.28416 3.9396218e-09 4.6122914e-09 5.7051657e-10 6.6360574e-09 -390.28416 0 Loop time of 2.10108 on 1 procs for 1113 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283082069 -390.284155449 -390.284155449 Force two-norm initial, final = 0.247883 9.92038e-12 Force max component initial, final = 0.168237 7.90753e-12 Final line search alpha, max atom move = 1 7.90753e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 87.56 Neigh | 0.029184 | 0.029184 | 0.029184 | 0.0 | 1.39 Comm | 0.049097 | 0.049097 | 0.049097 | 0.0 | 2.34 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.06 Other | | 0.1816 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 146825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146825 -390.2413 -390.2413 65.545362 -11.259908 9.288592 198.6074 -390.2413 0 146900 -390.24274 -390.24274 -3.0734173 -3.0871438 -2.2967456 -3.8363625 -390.24274 0 147000 -390.24276 -390.24276 0.84934246 -0.20155349 2.5498335 0.1997474 -390.24276 0 147100 -390.24276 -390.24276 0.282538 -0.10296681 -0.27986453 1.2304453 -390.24276 0 147200 -390.24276 -390.24276 0.0097957891 0.045024597 0.018160309 -0.033797539 -390.24276 0 147300 -390.24276 -390.24276 0.069189103 0.15482158 0.028998461 0.023747268 -390.24276 0 147352 -390.24276 -390.24276 0.002164786 0.030575944 -0.02990478 0.0058231945 -390.24276 0 Loop time of 1.08743 on 1 procs for 527 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241303542 -390.242757185 -390.242757185 Force two-norm initial, final = 0.269431 5.68841e-05 Force max component initial, final = 0.236701 3.64488e-05 Final line search alpha, max atom move = 1 3.64488e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93429 | 0.93429 | 0.93429 | 0.0 | 85.92 Neigh | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.14 Comm | 0.047575 | 0.047575 | 0.047575 | 0.0 | 4.37 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.08149 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 147352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147352 -390.19327 -390.19327 149.94045 88.89376 29.707048 331.22055 -390.19327 0 147400 -390.19581 -390.19581 28.996234 37.655287 10.814319 38.519095 -390.19581 0 147500 -390.1959 -390.1959 1.3234326 2.5011327 0.020230439 1.4489347 -390.1959 0 147600 -390.1959 -390.1959 0.82198924 0.794994 -0.2061994 1.8771731 -390.1959 0 147700 -390.19591 -390.19591 -0.060002014 0.29816112 0.14143687 -0.61960403 -390.19591 0 147800 -390.19591 -390.19591 0.018199442 0.019744205 -0.0022217689 0.037075892 -390.19591 0 147900 -390.19591 -390.19591 0.0068430834 0.0058504388 0.0092388025 0.0054400087 -390.19591 0 148000 -390.19591 -390.19591 4.7635511e-05 -0.00025894516 0.00022860398 0.00017324771 -390.19591 0 148100 -390.19591 -390.19591 0.00023987722 0.00028907676 0.00028525823 0.00014529668 -390.19591 0 148200 -390.19591 -390.19591 3.7682287e-09 -7.4495321e-08 -2.8740297e-08 1.145403e-07 -390.19591 0 148298 -390.19591 -390.19591 5.1920268e-09 -5.1775397e-09 5.1498955e-09 1.5603725e-08 -390.19591 0 Loop time of 1.53794 on 1 procs for 946 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.1932671 -390.195905111 -390.195905111 Force two-norm initial, final = 0.441343 2.12851e-11 Force max component initial, final = 0.394808 1.86003e-11 Final line search alpha, max atom move = 1 1.86003e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3446 | 1.3446 | 1.3446 | 0.0 | 87.43 Neigh | 0.044304 | 0.044304 | 0.044304 | 0.0 | 2.88 Comm | 0.027341 | 0.027341 | 0.027341 | 0.0 | 1.78 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.07 Other | | 0.1205 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 67 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 : 148298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148298 -390.14421 -390.14421 230.00515 158.67733 55.222367 476.11576 -390.14421 0 148300 -390.14441 -390.14441 -25.318427 5.0044964 36.076325 -117.0361 -390.14441 0 148400 -390.14869 -390.14869 3.4197869 3.3799462 5.4130168 1.4663977 -390.14869 0 148500 -390.14871 -390.14871 0.006427091 1.3773472 -0.81475241 -0.54331357 -390.14871 0 148600 -390.14871 -390.14871 -0.35349286 -0.68783374 0.1666671 -0.53931193 -390.14871 0 148700 -390.14871 -390.14871 0.079086642 0.043358922 0.11334498 0.080556024 -390.14871 0 148800 -390.14871 -390.14871 -0.087698305 -0.17363282 -0.047225549 -0.042236546 -390.14871 0 148900 -390.14871 -390.14871 -0.0086652359 -0.016105168 -0.00068141381 -0.009209126 -390.14871 0 148969 -390.14871 -390.14871 0.0093909063 0.013272363 0.0046749442 0.010225412 -390.14871 0 Loop time of 0.728246 on 1 procs for 671 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 = -390.144214811 -390.148708118 -390.148708118 Force two-norm initial, final = 0.632772 2.0908e-05 Force max component initial, final = 0.567682 1.58317e-05 Final line search alpha, max atom move = 1 1.58317e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61361 | 0.61361 | 0.61361 | 0.0 | 84.26 Neigh | 0.03229 | 0.03229 | 0.03229 | 0.0 | 4.43 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 2.80 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.06105 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 69 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 : 148969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148969 -390.10258 -390.10258 293.16028 213.5567 71.423954 594.50019 -390.10258 0 149000 -390.10849 -390.10849 -99.955134 -6.1082427 -180.43499 -113.32217 -390.10849 0 149100 -390.10917 -390.10917 -2.2049877 -3.453911 -2.1762351 -0.98481704 -390.10917 0 149200 -390.10919 -390.10919 -0.010606607 1.0284019 -1.0545256 -0.0056961492 -390.10919 0 149300 -390.10919 -390.10919 -0.26559545 -0.53501235 -0.071585969 -0.19018802 -390.10919 0 149400 -390.10919 -390.10919 -0.25846284 -0.5620675 0.16345029 -0.37677131 -390.10919 0 149500 -390.10919 -390.10919 -0.10686922 -0.087162394 -0.15506793 -0.078377343 -390.10919 0 149600 -390.10919 -390.10919 -0.082044846 -0.083320065 -0.12879979 -0.03401468 -390.10919 0 149700 -390.10919 -390.10919 0.006326246 0.012870376 0.015540588 -0.0094322256 -390.10919 0 149800 -390.10919 -390.10919 -0.0046023481 -0.0055693973 -0.004357257 -0.00388039 -390.10919 0 149900 -390.10919 -390.10919 -6.5441902e-05 -0.00022994628 6.2685642e-06 2.7352007e-05 -390.10919 0 150000 -390.10919 -390.10919 -2.9009815e-05 0.00027560306 0.00024889507 -0.00061152757 -390.10919 0 150100 -390.10919 -390.10919 -3.7889767e-08 -1.1644165e-07 6.5781209e-08 -6.3008856e-08 -390.10919 0 150162 -390.10919 -390.10919 -2.5149121e-08 3.8732594e-08 -3.3899499e-08 -8.0280458e-08 -390.10919 0 Loop time of 1.85566 on 1 procs for 1193 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.102575198 -390.109186768 -390.109186768 Force two-norm initial, final = 0.787231 1.15139e-10 Force max component initial, final = 0.709159 9.57777e-11 Final line search alpha, max atom move = 1 9.57777e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 89.47 Neigh | 0.034757 | 0.034757 | 0.034757 | 0.0 | 1.87 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 1.71 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.07 Other | | 0.1273 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 150162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150162 -390.07714 -390.07714 320.80241 253.55034 66.308348 642.54854 -390.07714 0 150200 -390.08382 -390.08382 -75.361263 -107.82167 -55.091722 -63.170401 -390.08382 0 150300 -390.08465 -390.08465 -7.5353749 -10.086309 0.10672418 -12.62654 -390.08465 0 150400 -390.08469 -390.08469 -0.20479665 0.22979521 -1.5326043 0.68841914 -390.08469 0 150500 -390.08469 -390.08469 0.0056726027 0.22105587 -0.22363065 0.019592591 -390.08469 0 150600 -390.08469 -390.08469 -0.32235576 -0.35982718 -0.053953931 -0.55328615 -390.08469 0 150700 -390.08469 -390.08469 -0.037212741 -0.071680723 -0.041364587 0.0014070882 -390.08469 0 150793 -390.08469 -390.08469 0.039067788 -0.047728087 0.055820098 0.10911135 -390.08469 0 Loop time of 0.924632 on 1 procs for 631 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077138568 -390.084694358 -390.084694358 Force two-norm initial, final = 0.852556 0.0001645 Force max component initial, final = 0.766979 0.00013026 Final line search alpha, max atom move = 1 0.00013026 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76528 | 0.76528 | 0.76528 | 0.0 | 82.77 Neigh | 0.073905 | 0.073905 | 0.073905 | 0.0 | 7.99 Comm | 0.01867 | 0.01867 | 0.01867 | 0.0 | 2.02 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.08 Other | | 0.06596 | | | 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: 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 = 114 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150793 -390.06998 -390.06998 275.35139 238.70372 35.331083 552.01938 -390.06998 0 150800 -390.07309 -390.07309 -52.957199 -29.369048 -76.723609 -52.778939 -390.07309 0 150900 -390.07525 -390.07525 9.5475295 11.266219 2.790005 14.586365 -390.07525 0 151000 -390.0753 -390.0753 -1.079235 -1.4752023 -0.027980648 -1.7345219 -390.0753 0 151100 -390.07531 -390.07531 0.063161405 -0.55695007 0.36919728 0.37723701 -390.07531 0 151200 -390.07531 -390.07531 0.009090379 0.016909976 0.020928465 -0.010567303 -390.07531 0 151300 -390.07531 -390.07531 0.0086243542 0.11037234 -0.082199625 -0.0022996569 -390.07531 0 151400 -390.07531 -390.07531 -8.3979083e-05 0.00042109295 0.0023785035 -0.0030515337 -390.07531 0 151500 -390.07531 -390.07531 2.1947351e-05 2.2120131e-05 4.3894017e-05 -1.7209528e-07 -390.07531 0 151600 -390.07531 -390.07531 5.5772702e-06 6.0486967e-06 5.7327721e-06 4.9503419e-06 -390.07531 0 151700 -390.07531 -390.07531 1.4042184e-09 2.4217251e-09 2.8970703e-09 -1.1061403e-09 -390.07531 0 151774 -390.07531 -390.07531 6.0150265e-10 2.0547461e-09 -4.6987316e-09 4.4484934e-09 -390.07531 0 Loop time of 1.63884 on 1 procs for 981 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069980118 -390.07530629 -390.07530629 Force two-norm initial, final = 0.737617 8.27457e-12 Force max component initial, final = 0.659436 5.61734e-12 Final line search alpha, max atom move = 1 5.61734e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 86.56 Neigh | 0.04176 | 0.04176 | 0.04176 | 0.0 | 2.55 Comm | 0.038549 | 0.038549 | 0.038549 | 0.0 | 2.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1388 | | | 8.47 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: 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 = 104 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 : 151774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151774 -390.0719 -390.0719 179.91719 175.65559 -2.3243618 366.42034 -390.0719 0 151800 -390.07379 -390.07379 -58.087196 -55.000962 -57.086913 -62.173713 -390.07379 0 151900 -390.07415 -390.07415 -2.2710854 -0.20362277 -2.7670621 -3.8425714 -390.07415 0 152000 -390.07415 -390.07415 -1.5435085 -1.8979991 -1.112352 -1.6201745 -390.07415 0 152100 -390.07415 -390.07415 0.20229564 0.55459933 0.24458174 -0.19229413 -390.07415 0 152200 -390.07415 -390.07415 0.1085834 0.070192268 0.15975885 0.095799093 -390.07415 0 152300 -390.07415 -390.07415 0.044419952 0.1352084 0.0051159138 -0.0070644545 -390.07415 0 152304 -390.07415 -390.07415 0.05113724 0.013767653 0.086820255 0.052823813 -390.07415 0 Loop time of 1.23578 on 1 procs for 530 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071902799 -390.074154636 -390.074154636 Force two-norm initial, final = 0.497125 0.000125914 Force max component initial, final = 0.43801 0.000103837 Final line search alpha, max atom move = 1 0.000103837 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 83.47 Neigh | 0.035717 | 0.035717 | 0.035717 | 0.0 | 2.89 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 2.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.1377 | | | 11.14 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: 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 = 71 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 : 152304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152304 -390.07454 -390.07454 91.197863 114.66301 -28.501907 187.43249 -390.07454 0 152400 -390.0751 -390.0751 -1.8606801 -1.7117118 -1.0820407 -2.7882876 -390.0751 0 152500 -390.0751 -390.0751 -0.29711057 -0.35191803 0.24656371 -0.7859774 -390.0751 0 152600 -390.0751 -390.0751 0.1391149 0.15587866 -0.038155539 0.29962159 -390.0751 0 152700 -390.0751 -390.0751 0.020373694 0.025004133 0.015060371 0.021056578 -390.0751 0 152800 -390.0751 -390.0751 0.0027969226 0.003052876 0.0037051405 0.0016327512 -390.0751 0 152900 -390.0751 -390.0751 1.2842558e-06 9.9755005e-06 6.236803e-06 -1.2359536e-05 -390.0751 0 153000 -390.0751 -390.0751 3.6214598e-07 4.1492187e-07 3.6198762e-07 3.0952846e-07 -390.0751 0 153100 -390.0751 -390.0751 -2.4759054e-08 -4.0417586e-08 3.5186638e-08 -6.9046214e-08 -390.0751 0 153149 -390.0751 -390.0751 -1.1131324e-08 -2.6701435e-08 6.0969477e-09 -1.2789486e-08 -390.0751 0 Loop time of 1.19696 on 1 procs for 845 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074542301 -390.075104524 -390.075104524 Force two-norm initial, final = 0.270117 3.65681e-11 Force max component initial, final = 0.224143 3.19336e-11 Final line search alpha, max atom move = 1 3.19336e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 87.07 Neigh | 0.016089 | 0.016089 | 0.016089 | 0.0 | 1.34 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 1.96 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.08 Other | | 0.1141 | | | 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: 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 = 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 : 153149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153149 -390.07522 -390.07522 10.800642 56.06867 -46.258616 22.591872 -390.07522 0 153200 -390.07523 -390.07523 0.23682481 0.3238137 0.060429184 0.32623154 -390.07523 0 153300 -390.07523 -390.07523 0.075732875 0.026508832 0.22974295 -0.02905316 -390.07523 0 153400 -390.07523 -390.07523 0.027898209 0.023348729 0.0063596332 0.053986266 -390.07523 0 153500 -390.07523 -390.07523 -0.0029498432 0.0025065319 0.0018265867 -0.013182648 -390.07523 0 153600 -390.07523 -390.07523 2.3795469e-05 -8.4337557e-05 -0.00038054865 0.00053627262 -390.07523 0 153700 -390.07523 -390.07523 1.1467652e-07 -2.2476155e-06 1.7469174e-06 8.4472767e-07 -390.07523 0 153800 -390.07523 -390.07523 -1.6579118e-08 -6.9291627e-08 1.2978837e-07 -1.1023409e-07 -390.07523 0 153886 -390.07523 -390.07523 -4.4314835e-09 -1.210663e-08 5.9412636e-11 -1.2472333e-09 -390.07523 0 Loop time of 0.950618 on 1 procs for 737 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075219443 -390.075229215 -390.075229215 Force two-norm initial, final = 0.0911375 1.46233e-11 Force max component initial, final = 0.0670635 1.44798e-11 Final line search alpha, max atom move = 1 1.44798e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82251 | 0.82251 | 0.82251 | 0.0 | 86.52 Neigh | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.11 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.09 Other | | 0.1062 | | | 11.17 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 = 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 : 153886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153886 -390.07391 -390.07391 -69.086155 -5.832055 -61.85901 -139.5674 -390.07391 0 153900 -390.07417 -390.07417 -11.453371 -13.341437 -22.068863 1.0501872 -390.07417 0 154000 -390.07427 -390.07427 -0.82380813 0.15429791 -1.1940125 -1.4317098 -390.07427 0 154100 -390.07427 -390.07427 -0.059619588 -0.069071743 -0.088616405 -0.021170616 -390.07427 0 154200 -390.07427 -390.07427 -0.11080984 -0.11766602 -0.095777919 -0.11898558 -390.07427 0 154300 -390.07427 -390.07427 -0.00067112762 -0.00036789141 -0.00055392984 -0.0010915616 -390.07427 0 154400 -390.07427 -390.07427 -0.00044054936 -0.00063753152 -0.00032314813 -0.00036096845 -390.07427 0 154500 -390.07427 -390.07427 3.3422833e-07 1.1876453e-07 -3.5816141e-07 1.2420819e-06 -390.07427 0 154600 -390.07427 -390.07427 2.1219354e-07 2.6818078e-07 1.7488452e-07 1.9351534e-07 -390.07427 0 154662 -390.07427 -390.07427 6.095793e-09 6.8534964e-09 9.0157539e-09 2.4181287e-09 -390.07427 0 Loop time of 0.838334 on 1 procs for 776 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073907863 -390.074271584 -390.074271584 Force two-norm initial, final = 0.187588 2.76498e-11 Force max component initial, final = 0.166939 1.07828e-11 Final line search alpha, max atom move = 1 1.07828e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 81.05 Neigh | 0.049716 | 0.049716 | 0.049716 | 0.0 | 5.93 Comm | 0.018992 | 0.018992 | 0.018992 | 0.0 | 2.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.09 Other | | 0.0892 | | | 10.64 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 = 36 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 : 154662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154662 -390.07293 -390.07293 -155.54826 -74.201756 -81.204917 -311.23811 -390.07293 0 154700 -390.07456 -390.07456 -53.667734 -21.369529 -93.645835 -45.987838 -390.07456 0 154800 -390.07474 -390.07474 -3.292925 -1.3809513 -3.8705943 -4.6272294 -390.07474 0 154900 -390.07474 -390.07474 0.19842138 -0.25172553 0.45235255 0.39463711 -390.07474 0 155000 -390.07474 -390.07474 -0.002437193 -0.2249483 0.12919133 0.088445393 -390.07474 0 155100 -390.07474 -390.07474 -0.00040682798 -0.00049508343 -0.0004774978 -0.00024790271 -390.07474 0 155200 -390.07474 -390.07474 -7.1520622e-06 1.0575469e-05 2.6935659e-05 -5.8967314e-05 -390.07474 0 155300 -390.07474 -390.07474 -9.5139729e-08 -1.1565342e-06 -2.1995461e-06 3.0706611e-06 -390.07474 0 155400 -390.07474 -390.07474 -1.0606463e-08 -2.9201962e-08 8.0800168e-09 -1.0697443e-08 -390.07474 0 155482 -390.07474 -390.07474 -3.8725338e-09 -8.2826464e-09 -1.0074136e-08 6.7391805e-09 -390.07474 0 Loop time of 1.19107 on 1 procs for 820 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072927849 -390.07473958 -390.07473958 Force two-norm initial, final = 0.404822 1.76327e-11 Force max component initial, final = 0.372219 1.20437e-11 Final line search alpha, max atom move = 1 1.20437e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 88.52 Neigh | 0.036408 | 0.036408 | 0.036408 | 0.0 | 3.06 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.03 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.07 Other | | 0.07502 | | | 6.30 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 68 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 : 155482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155482 -390.0781 -390.0781 -256.11408 -155.92271 -111.16645 -501.25306 -390.0781 0 155500 -390.08185 -390.08185 -28.00342 -8.6121819 -30.671102 -44.726977 -390.08185 0 155600 -390.08292 -390.08292 -0.94321145 -5.6189912 2.0415302 0.74782665 -390.08292 0 155700 -390.08294 -390.08294 1.1240502 2.2371296 1.4617526 -0.32673174 -390.08294 0 155800 -390.08294 -390.08294 0.20922851 0.42881434 -0.67091262 0.86978381 -390.08294 0 155900 -390.08294 -390.08294 -0.0069032269 0.001006494 -0.0072146968 -0.014501478 -390.08294 0 156000 -390.08294 -390.08294 -0.00057943739 0.0010581539 0.0022888763 -0.0050853423 -390.08294 0 156100 -390.08294 -390.08294 2.0639218e-05 0.0001042638 3.1980896e-05 -7.4327046e-05 -390.08294 0 156200 -390.08294 -390.08294 -3.5787264e-08 2.5108755e-07 -3.2081999e-07 -3.7629347e-08 -390.08294 0 156296 -390.08294 -390.08294 -5.7214613e-12 -7.3211641e-09 -6.4570413e-09 1.3761041e-08 -390.08294 0 Loop time of 1.35908 on 1 procs for 814 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07809868 -390.082942017 -390.082942017 Force two-norm initial, final = 0.656595 3.69534e-11 Force max component initial, final = 0.599234 1.64495e-11 Final line search alpha, max atom move = 1 1.64495e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1684 | 1.1684 | 1.1684 | 0.0 | 85.97 Neigh | 0.047087 | 0.047087 | 0.047087 | 0.0 | 3.46 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 2.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1054 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156296 -390.09921 -390.09921 -347.91929 -225.10545 -142.44053 -676.2119 -390.09921 0 156300 -390.10082 -390.10082 -819.0115 -900.89108 -1223.9622 -332.18119 -390.10082 0 156400 -390.10749 -390.10749 34.765742 17.883288 16.575916 69.838022 -390.10749 0 156500 -390.10761 -390.10761 0.15001545 0.45169 -1.0094761 1.0078325 -390.10761 0 156600 -390.10761 -390.10761 0.088056123 0.40477573 0.3009363 -0.44154366 -390.10761 0 156700 -390.10761 -390.10761 0.11374976 0.20719351 0.48125299 -0.34719723 -390.10761 0 156800 -390.10761 -390.10761 0.17974317 0.20554165 0.19862484 0.13506302 -390.10761 0 156900 -390.10761 -390.10761 -0.00081586668 -0.0012352962 -0.00092200401 -0.0002902998 -390.10761 0 157000 -390.10761 -390.10761 3.0645428e-07 -0.00010112601 8.0879667e-05 2.1165708e-05 -390.10761 0 157100 -390.10761 -390.10761 -5.1329506e-09 -1.5382356e-08 1.2093649e-07 -1.2095299e-07 -390.10761 0 157181 -390.10761 -390.10761 -7.1065745e-09 -1.7438655e-10 -6.0286883e-09 -1.5116649e-08 -390.10761 0 Loop time of 0.932562 on 1 procs for 885 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.099214943 -390.107610016 -390.107610016 Force two-norm initial, final = 0.888354 2.04478e-11 Force max component initial, final = 0.807857 1.8057e-11 Final line search alpha, max atom move = 1 1.8057e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80334 | 0.80334 | 0.80334 | 0.0 | 86.14 Neigh | 0.037795 | 0.037795 | 0.037795 | 0.0 | 4.05 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.10 Other | | 0.06615 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 88 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 : 157181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157181 -390.14349 -390.14349 -387.06627 -248.7412 -152.11017 -760.34745 -390.14349 0 157200 -390.15098 -390.15098 27.608801 34.180539 27.306364 21.339501 -390.15098 0 157300 -390.15248 -390.15248 -23.365801 -26.457378 -30.797064 -12.842961 -390.15248 0 157400 -390.15254 -390.15254 -1.3016823 -1.2977286 -1.4091157 -1.1982026 -390.15254 0 157500 -390.15255 -390.15255 -0.97039206 -0.87008403 -1.0576765 -0.98341567 -390.15255 0 157600 -390.15255 -390.15255 -0.24521619 -0.25903932 -0.038773461 -0.43783579 -390.15255 0 157700 -390.15255 -390.15255 -0.0064862776 0.026556417 -0.012717813 -0.033297437 -390.15255 0 157800 -390.15255 -390.15255 -0.0062546057 -0.0074897889 -0.0081055296 -0.0031684987 -390.15255 0 157900 -390.15255 -390.15255 -9.2308125e-06 -0.00020060351 -0.00073570799 0.00090861906 -390.15255 0 158000 -390.15255 -390.15255 -1.8379704e-06 -1.4430977e-06 -2.0607326e-06 -2.0100809e-06 -390.15255 0 158100 -390.15255 -390.15255 9.7371386e-08 1.1728621e-07 6.8646768e-08 1.0618118e-07 -390.15255 0 158124 -390.15255 -390.15255 9.1457215e-09 1.9471078e-08 8.294588e-09 -3.2850134e-10 -390.15255 0 Loop time of 1.42998 on 1 procs for 943 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.143485042 -390.152546312 -390.152546312 Force two-norm initial, final = 0.995614 2.96335e-11 Force max component initial, final = 0.907588 2.32252e-11 Final line search alpha, max atom move = 1 2.32252e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 80.57 Neigh | 0.10694 | 0.10694 | 0.10694 | 0.0 | 7.48 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 3.02 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.07 Other | | 0.1265 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 251 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158124 -390.20559 -390.20559 -357.24 -223.85216 -127.34031 -720.52752 -390.20559 0 158200 -390.21217 -390.21217 9.2257074 -105.90955 67.625308 65.961365 -390.21217 0 158300 -390.21238 -390.21238 0.20763348 0.19574179 0.12398532 0.30317334 -390.21238 0 158400 -390.21238 -390.21238 -0.98646253 -0.6017102 0.73383332 -3.0915107 -390.21238 0 158500 -390.21239 -390.21239 -0.0081932467 -0.030727324 0.00093860612 0.0052089781 -390.21239 0 158600 -390.21239 -390.21239 0.027245688 0.1461269 -0.028714636 -0.035675201 -390.21239 0 158700 -390.21239 -390.21239 0.037158126 0.05748784 0.017500802 0.036485736 -390.21239 0 158800 -390.21239 -390.21239 0.00090442649 0.0033720264 0.00022504691 -0.00088379387 -390.21239 0 158900 -390.21239 -390.21239 0.00012124597 0.00015266514 0.00012796432 8.3108445e-05 -390.21239 0 159000 -390.21239 -390.21239 5.7953296e-06 -4.1421391e-05 3.333257e-05 2.547481e-05 -390.21239 0 159100 -390.21239 -390.21239 5.3452234e-07 -3.8980805e-07 1.0599416e-06 9.3343346e-07 -390.21239 0 159139 -390.21239 -390.21239 -5.687841e-08 5.2320123e-07 -4.287114e-08 -6.5096532e-07 -390.21239 0 Loop time of 2.05002 on 1 procs for 1015 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.20559472 -390.212385395 -390.212385395 Force two-norm initial, final = 0.936832 1.00443e-09 Force max component initial, final = 0.859355 7.76323e-10 Final line search alpha, max atom move = 1 7.76323e-10 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 82.62 Neigh | 0.065541 | 0.065541 | 0.065541 | 0.0 | 3.20 Comm | 0.089866 | 0.089866 | 0.089866 | 0.0 | 4.38 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1995 | | | 9.73 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 159139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159139 -390.27344 -390.27344 -283.20969 -166.31998 -82.017071 -601.29202 -390.27344 0 159200 -390.27765 -390.27765 -30.523882 -67.26323 -26.615031 2.306616 -390.27765 0 159300 -390.27774 -390.27774 -0.25523241 0.28738986 1.8828547 -2.9359418 -390.27774 0 159400 -390.27774 -390.27774 -2.0156712 -2.4116889 -2.1242172 -1.5111074 -390.27774 0 159500 -390.27774 -390.27774 0.0069603173 -0.26758163 0.23161472 0.05684786 -390.27774 0 159600 -390.27774 -390.27774 -0.037181601 -0.1069582 0.16274973 -0.16733633 -390.27774 0 159700 -390.27774 -390.27774 0.039698582 0.042478804 0.033345649 0.043271292 -390.27774 0 159800 -390.27774 -390.27774 -0.00040884896 -0.00091430217 -0.00044133009 0.00012908539 -390.27774 0 159900 -390.27774 -390.27774 9.4850378e-05 8.8742976e-05 9.9590238e-05 9.6217919e-05 -390.27774 0 159954 -390.27774 -390.27774 -4.7255285e-06 -4.1377364e-06 -3.1414722e-06 -6.8973768e-06 -390.27774 0 Loop time of 1.18052 on 1 procs for 815 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273435536 -390.277742911 -390.277742911 Force two-norm initial, final = 0.772439 1.04179e-08 Force max component initial, final = 0.716706 8.22115e-09 Final line search alpha, max atom move = 1 8.22115e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9368 | 0.9368 | 0.9368 | 0.0 | 79.35 Neigh | 0.073264 | 0.073264 | 0.073264 | 0.0 | 6.21 Comm | 0.024742 | 0.024742 | 0.024742 | 0.0 | 2.10 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.08 Other | | 0.1446 | | | 12.25 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 72 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 : 159954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159954 -390.33844 -390.33844 -199.91905 -80.849803 -42.286758 -476.6206 -390.33844 0 160000 -390.34107 -390.34107 9.3091881 9.0098799 13.162075 5.7556092 -390.34107 0 160100 -390.34117 -390.34117 0.93431772 0.75914207 0.52875956 1.5150515 -390.34117 0 160200 -390.34118 -390.34118 -0.15126907 -0.31647035 -0.10640413 -0.030932735 -390.34118 0 160300 -390.34118 -390.34118 -0.058522022 -0.12323327 -0.041469495 -0.010863304 -390.34118 0 160400 -390.34118 -390.34118 -0.00028946172 0.0012538122 -0.00024961291 -0.0018725844 -390.34118 0 160500 -390.34118 -390.34118 -3.650636e-05 -3.7493117e-05 -0.00012372556 5.1699594e-05 -390.34118 0 160600 -390.34118 -390.34118 -4.4285759e-06 -1.5922634e-06 -4.7412136e-06 -6.9522505e-06 -390.34118 0 160670 -390.34118 -390.34118 4.5913167e-07 4.6094603e-07 4.5410118e-07 4.6234781e-07 -390.34118 0 Loop time of 0.945363 on 1 procs for 716 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338438887 -390.341177155 -390.341177155 Force two-norm initial, final = 0.598032 9.82051e-10 Force max component initial, final = 0.567866 5.50894e-10 Final line search alpha, max atom move = 1 5.50894e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81436 | 0.81436 | 0.81436 | 0.0 | 86.14 Neigh | 0.02827 | 0.02827 | 0.02827 | 0.0 | 2.99 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 2.24 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.09 Other | | 0.08062 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 64 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 : 160670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160670 -390.39683 -390.39683 -137.19183 27.449802 -28.543167 -410.48211 -390.39683 0 160700 -390.39896 -390.39896 24.882288 27.536229 31.385021 15.725613 -390.39896 0 160800 -390.39917 -390.39917 -1.8418744 -1.8415803 -0.66633926 -3.0177035 -390.39917 0 160900 -390.39917 -390.39917 -1.2231372 -1.2465094 -1.7637015 -0.65920074 -390.39917 0 161000 -390.39917 -390.39917 -3.8640446 -2.8754109 -7.6741202 -1.0426027 -390.39917 0 161100 -390.39918 -390.39918 -0.027559715 -0.035069096 -0.057621892 0.010011844 -390.39918 0 161200 -390.39918 -390.39918 -0.0071898535 0.0045335212 -0.020291909 -0.0058111725 -390.39918 0 161300 -390.39918 -390.39918 -6.7921473e-05 -0.00052843625 0.00018114455 0.00014352729 -390.39918 0 161400 -390.39918 -390.39918 -1.0790254e-05 -1.2936219e-05 -8.487438e-06 -1.0947105e-05 -390.39918 0 161500 -390.39918 -390.39918 5.8519258e-08 5.7076901e-08 5.946098e-08 5.9019895e-08 -390.39918 0 161600 -390.39918 -390.39918 -4.1109965e-09 -4.853792e-09 -2.3228396e-09 -5.1563579e-09 -390.39918 0 161655 -390.39918 -390.39918 1.932878e-09 4.3508865e-09 1.8017015e-09 -3.5395404e-10 -390.39918 0 Loop time of 1.52209 on 1 procs for 985 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396826315 -390.399176124 -390.399176124 Force two-norm initial, final = 0.509854 6.26403e-12 Force max component initial, final = 0.488928 5.18052e-12 Final line search alpha, max atom move = 1 5.18052e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 87.45 Neigh | 0.034122 | 0.034122 | 0.034122 | 0.0 | 2.24 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 2.76 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Other | | 0.1135 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 50 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 : 161655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161655 -390.4514 -390.4514 -191.99059 -2.1215863 -55.455001 -518.39517 -390.4514 0 161700 -390.45582 -390.45582 -9.1750327 -12.465387 -10.629247 -4.4304644 -390.45582 0 161800 -390.45609 -390.45609 1.704027 2.7952534 1.1443468 1.1724806 -390.45609 0 161900 -390.4561 -390.4561 -0.95611163 -1.6522498 -1.5511504 0.33506532 -390.4561 0 162000 -390.4561 -390.4561 -0.057277462 -0.10265547 -0.018328752 -0.050848166 -390.4561 0 162083 -390.4561 -390.4561 -0.0012997092 -0.00034723571 -0.0025531614 -0.0009987304 -390.4561 0 Loop time of 0.458197 on 1 procs for 428 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451401446 -390.456098404 -390.456098404 Force two-norm initial, final = 0.645212 3.95627e-06 Force max component initial, final = 0.617327 3.03916e-06 Final line search alpha, max atom move = 1 3.03916e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.369 | 0.369 | 0.369 | 0.0 | 80.53 Neigh | 0.036882 | 0.036882 | 0.036882 | 0.0 | 8.05 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 3.02 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.11 Other | | 0.03793 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 80 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 : 162083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162083 -390.51303 -390.51303 -254.42148 -86.366715 -74.17704 -602.72068 -390.51303 0 162100 -390.5186 -390.5186 29.969568 17.806721 32.999837 39.102145 -390.5186 0 162200 -390.51958 -390.51958 20.012248 33.417352 2.9950374 23.624355 -390.51958 0 162300 -390.51959 -390.51959 -0.79143878 0.3086134 -0.77810351 -1.9048262 -390.51959 0 162400 -390.51959 -390.51959 -0.29649596 -0.60345361 -0.88971727 0.60368299 -390.51959 0 162500 -390.51959 -390.51959 0.044401264 0.037490834 0.055608825 0.040104134 -390.51959 0 162600 -390.51959 -390.51959 0.0010531161 0.0011194915 0.0011352989 0.00090455787 -390.51959 0 162700 -390.51959 -390.51959 0.00042557457 0.00031018812 0.00043514627 0.00053138931 -390.51959 0 162800 -390.51959 -390.51959 4.523768e-06 4.3900756e-06 4.5775745e-06 4.6036539e-06 -390.51959 0 162900 -390.51959 -390.51959 2.263674e-08 4.2402893e-08 -2.9395089e-09 2.8446837e-08 -390.51959 0 163000 -390.51959 -390.51959 -1.7361416e-09 -2.3232476e-09 -1.5250944e-09 -1.3600828e-09 -390.51959 0 163049 -390.51959 -390.51959 2.9111311e-09 4.432476e-09 4.4298261e-09 -1.2890879e-10 -390.51959 0 Loop time of 1.26487 on 1 procs for 966 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513032098 -390.51959443 -390.51959443 Force two-norm initial, final = 0.758197 7.60413e-12 Force max component initial, final = 0.717469 5.27321e-12 Final line search alpha, max atom move = 1 5.27321e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 83.68 Neigh | 0.04122 | 0.04122 | 0.04122 | 0.0 | 3.26 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 2.19 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.08 Other | | 0.1363 | | | 10.78 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163049 -390.58189 -390.58189 -298.31578 -138.37496 -106.79041 -649.78197 -390.58189 0 163100 -390.58916 -390.58916 27.645097 65.543576 0.8326513 16.559063 -390.58916 0 163200 -390.58955 -390.58955 -1.370575 -0.067525152 -2.032981 -2.0112188 -390.58955 0 163300 -390.58955 -390.58955 -0.62193309 0.51049896 -0.047807079 -2.3284912 -390.58955 0 163400 -390.58955 -390.58955 0.59132261 0.70553446 0.32883004 0.73960334 -390.58955 0 163500 -390.58955 -390.58955 -0.36053919 -0.62150563 -0.72850098 0.26838905 -390.58955 0 163600 -390.58955 -390.58955 -0.14140368 -0.32078161 0.024694647 -0.12812407 -390.58955 0 163700 -390.58955 -390.58955 -0.027073681 -0.052998697 -0.016875924 -0.011346423 -390.58955 0 163800 -390.58955 -390.58955 -0.0062494681 -0.0060568168 0.0058706954 -0.018562283 -390.58955 0 163900 -390.58955 -390.58955 -0.0091932824 -0.014710591 -0.017930218 0.0050609621 -390.58955 0 164000 -390.58955 -390.58955 -0.011122038 -0.010676931 -0.0076936845 -0.014995497 -390.58955 0 164100 -390.58955 -390.58955 -0.0025178555 -0.0053070054 -0.0045841924 0.0023376313 -390.58955 0 164200 -390.58955 -390.58955 0.0054731736 0.0046069099 0.0057003583 0.0061122526 -390.58955 0 164300 -390.58955 -390.58955 0.0003892854 -0.0030404826 0.0014305152 0.0027778236 -390.58955 0 164400 -390.58955 -390.58955 0.0007020837 0.00065601645 0.00087722232 0.00057301235 -390.58955 0 164500 -390.58955 -390.58955 -1.5440618e-07 -9.038783e-06 8.5873135e-06 -1.1749041e-08 -390.58955 0 164600 -390.58955 -390.58955 1.7004878e-09 -6.8414389e-09 4.3210235e-09 7.6218788e-09 -390.58955 0 164700 -390.58955 -390.58955 5.1718995e-11 -1.1154249e-08 4.2395638e-09 7.0698423e-09 -390.58955 0 164800 -390.58955 -390.58955 -1.2385209e-09 -1.0597165e-09 -1.6420904e-09 -1.0137556e-09 -390.58955 0 164806 -390.58955 -390.58955 6.0464061e-09 3.4029413e-09 5.9302277e-09 8.8060492e-09 -390.58955 0 Loop time of 2.32025 on 1 procs for 1757 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581891007 -390.589551488 -390.589551488 Force two-norm initial, final = 0.829507 1.32953e-11 Force max component initial, final = 0.773102 1.0479e-11 Final line search alpha, max atom move = 1 1.0479e-11 Iterations, force evaluations = 1757 3514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.05 | 2.05 | 2.05 | 0.0 | 88.35 Neigh | 0.034423 | 0.034423 | 0.034423 | 0.0 | 1.48 Comm | 0.046162 | 0.046162 | 0.046162 | 0.0 | 1.99 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.02 Modify | 0.0018375 | 0.0018375 | 0.0018375 | 0.0 | 0.08 Other | | 0.1875 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 82 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 : 164806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164806 -390.65239 -390.65239 -268.19468 -136.93991 -95.443791 -572.20035 -390.65239 0 164900 -390.65714 -390.65714 -21.048079 -51.066058 27.407368 -39.485547 -390.65714 0 165000 -390.65717 -390.65717 0.89293303 1.4200754 1.2858255 -0.027101832 -390.65717 0 165100 -390.65717 -390.65717 1.5166792 2.8779191 2.0390784 -0.36696003 -390.65717 0 165200 -390.65718 -390.65718 0.66067578 -0.59740829 0.40232376 2.1771119 -390.65718 0 165300 -390.65718 -390.65718 0.0049520253 -0.0001792904 0.010958726 0.0040766402 -390.65718 0 165400 -390.65718 -390.65718 0.00023444436 -0.010698194 -0.00094903449 0.012350561 -390.65718 0 165500 -390.65718 -390.65718 -0.0015969969 -0.0037562735 -0.0018584792 0.00082376201 -390.65718 0 165600 -390.65718 -390.65718 -5.9624181e-06 -2.287035e-05 -0.00019321378 0.00019819688 -390.65718 0 165700 -390.65718 -390.65718 -3.5632696e-07 -1.5267209e-06 2.7430137e-06 -2.2852737e-06 -390.65718 0 165800 -390.65718 -390.65718 -1.9926683e-08 -1.2751552e-08 -2.3851002e-08 -2.3177493e-08 -390.65718 0 165874 -390.65718 -390.65718 -9.8763306e-10 3.9000279e-09 -4.1343288e-09 -2.7285983e-09 -390.65718 0 Loop time of 1.55754 on 1 procs for 1068 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.652390772 -390.657177333 -390.657177333 Force two-norm initial, final = 0.732137 1.35699e-11 Force max component initial, final = 0.680411 4.91389e-12 Final line search alpha, max atom move = 1 4.91389e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 86.48 Neigh | 0.041761 | 0.041761 | 0.041761 | 0.0 | 2.68 Comm | 0.055914 | 0.055914 | 0.055914 | 0.0 | 3.59 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.07 Other | | 0.1116 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 86 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 : 165874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165874 -390.70638 -390.70638 -190.05189 -128.91035 -44.214179 -397.03114 -390.70638 0 165900 -390.70797 -390.70797 -23.784066 -42.595989 -0.90538342 -27.850827 -390.70797 0 166000 -390.7082 -390.7082 -12.218244 -26.37638 3.6942672 -13.97262 -390.7082 0 166100 -390.70821 -390.70821 0.028409941 -0.11857998 0.1604871 0.043322703 -390.70821 0 166200 -390.70821 -390.70821 -0.12110344 -0.1283828 -0.12495825 -0.10996929 -390.70821 0 166300 -390.70821 -390.70821 0.006490318 0.0012950653 0.0064154227 0.011760466 -390.70821 0 166400 -390.70821 -390.70821 0.0019187011 -0.00081654454 0.0032295811 0.0033430668 -390.70821 0 166500 -390.70821 -390.70821 0.0012098268 0.0019793598 -0.00054644157 0.0021965621 -390.70821 0 166600 -390.70821 -390.70821 3.5844252e-08 -9.1295739e-07 -1.9919861e-06 3.0124763e-06 -390.70821 0 166610 -390.70821 -390.70821 2.7671762e-05 2.7181591e-05 2.7944451e-05 2.7889244e-05 -390.70821 0 Loop time of 1.11371 on 1 procs for 736 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.706382446 -390.708214094 -390.708214094 Force two-norm initial, final = 0.512126 6.33506e-08 Force max component initial, final = 0.471918 3.32031e-08 Final line search alpha, max atom move = 1 3.32031e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87992 | 0.87992 | 0.87992 | 0.0 | 79.01 Neigh | 0.079861 | 0.079861 | 0.079861 | 0.0 | 7.17 Comm | 0.052454 | 0.052454 | 0.052454 | 0.0 | 4.71 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.1005 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 84 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 : 166610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166610 -390.73556 -390.73556 -116.30312 -126.06928 1.3889277 -224.22902 -390.73556 0 166700 -390.73601 -390.73601 1.7920435 -6.0824241 8.2663661 3.1921885 -390.73601 0 166800 -390.73602 -390.73602 -0.24034216 -0.35604062 -0.17354231 -0.19144356 -390.73602 0 166895 -390.73602 -390.73602 0.048374854 -0.010844592 0.065970517 0.089998636 -390.73602 0 Loop time of 0.547836 on 1 procs for 285 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.735559611 -390.736020758 -390.736020758 Force two-norm initial, final = 0.310512 0.000151093 Force max component initial, final = 0.266453 0.000106952 Final line search alpha, max atom move = 1 0.000106952 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49681 | 0.49681 | 0.49681 | 0.0 | 90.69 Neigh | 0.018291 | 0.018291 | 0.018291 | 0.0 | 3.34 Comm | 0.0084305 | 0.0084305 | 0.0084305 | 0.0 | 1.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.01 Modify | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.06 Other | | 0.02394 | | | 4.37 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 44 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 : 166895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166895 -390.74039 -390.74039 -20.199237 -60.635734 40.791406 -40.753384 -390.74039 0 166900 -390.7404 -390.7404 -1.7711856 -4.2220688 4.0367913 -5.1282794 -390.7404 0 167000 -390.7404 -390.7404 -0.11635622 -0.15830056 -0.15011759 -0.040650517 -390.7404 0 167100 -390.7404 -390.7404 0.0013787349 -0.017435063 0.0097207554 0.011850513 -390.7404 0 167200 -390.7404 -390.7404 -3.7949838e-05 0.00081874468 -0.00022153564 -0.00071105855 -390.7404 0 167300 -390.7404 -390.7404 -2.862521e-05 -3.8915812e-05 -3.8613134e-05 -8.3466831e-06 -390.7404 0 167301 -390.7404 -390.7404 9.5148035e-09 -4.1097044e-06 4.2343775e-06 -9.6128733e-08 -390.7404 0 Loop time of 0.714337 on 1 procs for 406 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.740391151 -390.740404524 -390.740404524 Force two-norm initial, final = 0.0995372 1.24456e-08 Force max component initial, final = 0.0720427 5.03039e-09 Final line search alpha, max atom move = 1 5.03039e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6587 | 0.6587 | 0.6587 | 0.0 | 92.21 Neigh | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.16 Comm | 0.0092661 | 0.0092661 | 0.0092661 | 0.0 | 1.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.04474 | | | 6.26 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 167301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167301 -390.71437 -390.71437 105.3502 42.581863 71.274669 202.19406 -390.71437 0 167400 -390.71471 -390.71471 -3.7677483 -5.7132779 -0.46480065 -5.1251663 -390.71471 0 167500 -390.71472 -390.71472 -1.1852945 -1.7273053 -0.16371356 -1.6648646 -390.71472 0 167600 -390.71472 -390.71472 -1.2170575 -2.1609975 -0.92183022 -0.56834473 -390.71472 0 167700 -390.71472 -390.71472 0.57715031 0.1648758 0.42929506 1.1372801 -390.71472 0 167800 -390.71472 -390.71472 -0.10789748 0.018757626 -0.15727434 -0.18517574 -390.71472 0 167900 -390.71472 -390.71472 -0.038406182 -0.057598519 -0.0096195142 -0.048000514 -390.71472 0 168000 -390.71472 -390.71472 -0.00089294612 -0.00029729646 -0.0010276902 -0.0013538517 -390.71472 0 168100 -390.71472 -390.71472 -6.4064763e-06 -2.0924111e-05 1.1088845e-05 -9.3841623e-06 -390.71472 0 168200 -390.71472 -390.71472 -3.315224e-09 -2.316421e-10 -5.0425934e-09 -4.6714363e-09 -390.71472 0 168300 -390.71472 -390.71472 2.2368051e-09 2.5355977e-09 2.0842847e-09 2.090533e-09 -390.71472 0 168326 -390.71472 -390.71472 7.4486528e-10 9.3723951e-10 1.2676255e-09 2.9730833e-11 -390.71472 0 Loop time of 2.02654 on 1 procs for 1025 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.714373098 -390.714721787 -390.714721787 Force two-norm initial, final = 0.264181 2.24443e-12 Force max component initial, final = 0.240225 1.50626e-12 Final line search alpha, max atom move = 1 1.50626e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7583 | 1.7583 | 1.7583 | 0.0 | 86.76 Neigh | 0.040733 | 0.040733 | 0.040733 | 0.0 | 2.01 Comm | 0.058737 | 0.058737 | 0.058737 | 0.0 | 2.90 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.05 Other | | 0.1675 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 168326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168326 -390.69369 -390.69369 73.794948 13.617724 65.914115 141.853 -390.69369 0 168400 -390.69393 -390.69393 1.0101916 0.78979518 0.89013116 1.3506484 -390.69393 0 168500 -390.69393 -390.69393 0.27348294 0.37262379 0.39517293 0.052652086 -390.69393 0 168600 -390.69393 -390.69393 0.091951019 -0.026427165 0.0078717429 0.29440848 -390.69393 0 168700 -390.69393 -390.69393 0.00054239601 -0.0039051407 0.0042726448 0.0012596839 -390.69393 0 168800 -390.69393 -390.69393 -0.052013778 -0.061669428 -0.070258408 -0.024113497 -390.69393 0 168900 -390.69393 -390.69393 -0.022225714 -0.005141938 -0.028231462 -0.033303742 -390.69393 0 169000 -390.69393 -390.69393 -0.0011728628 -0.00027676838 8.8874261e-05 -0.0033306943 -390.69393 0 169100 -390.69393 -390.69393 -3.7584559e-05 0.0008614995 -0.0011781174 0.00020386424 -390.69393 0 169200 -390.69393 -390.69393 -4.0623312e-09 9.6663419e-07 2.4100127e-06 -3.3888339e-06 -390.69393 0 169300 -390.69393 -390.69393 -1.2569703e-07 1.5070189e-08 -2.0385769e-07 -1.8830357e-07 -390.69393 0 169400 -390.69393 -390.69393 6.3086383e-08 9.4065831e-08 5.8302309e-08 3.689101e-08 -390.69393 0 169500 -390.69393 -390.69393 3.4934639e-10 -8.2421731e-10 6.6339821e-10 1.2088583e-09 -390.69393 0 169546 -390.69393 -390.69393 1.8054918e-09 3.9055142e-09 1.7023898e-10 1.3407222e-09 -390.69393 0 Loop time of 2.05145 on 1 procs for 1220 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.693690626 -390.693928786 -390.693928786 Force two-norm initial, final = 0.192108 5.72772e-12 Force max component initial, final = 0.168557 4.6414e-12 Final line search alpha, max atom move = 1 4.6414e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8019 | 1.8019 | 1.8019 | 0.0 | 87.83 Neigh | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.85 Comm | 0.077542 | 0.077542 | 0.077542 | 0.0 | 3.78 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.07 Other | | 0.153 | | | 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: 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 = 39 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 : 169546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169546 -390.65608 -390.65608 133.20228 41.831888 71.231763 286.54318 -390.65608 0 169600 -390.65689 -390.65689 -34.022865 -11.769737 -52.62628 -37.672577 -390.65689 0 169700 -390.65693 -390.65693 -0.3423428 -0.42435079 -0.6172488 0.014571201 -390.65693 0 169800 -390.65693 -390.65693 0.035860998 -0.22449889 0.22160166 0.11048022 -390.65693 0 169900 -390.65693 -390.65693 -0.0058399504 -0.0067540471 -0.00039762184 -0.010368182 -390.65693 0 170000 -390.65693 -390.65693 -0.0049789373 0.0016127364 0.0031960605 -0.019745609 -390.65693 0 170100 -390.65693 -390.65693 -0.009280773 -0.021691359 -0.013575295 0.0074243358 -390.65693 0 170200 -390.65693 -390.65693 -0.00082701415 -0.0020327887 -0.00036223841 -8.6015347e-05 -390.65693 0 170300 -390.65693 -390.65693 8.4649644e-06 1.4978888e-05 1.2024073e-05 -1.6080674e-06 -390.65693 0 170400 -390.65693 -390.65693 1.6066048e-08 1.5771123e-08 1.5744878e-08 1.6682144e-08 -390.65693 0 170436 -390.65693 -390.65693 5.8384073e-09 -1.2893626e-08 -1.0268884e-09 3.1435737e-08 -390.65693 0 Loop time of 1.75502 on 1 procs for 890 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65607809 -390.656927918 -390.656927918 Force two-norm initial, final = 0.363397 4.25815e-11 Force max component initial, final = 0.340516 3.73532e-11 Final line search alpha, max atom move = 1 3.73532e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5192 | 1.5192 | 1.5192 | 0.0 | 86.56 Neigh | 0.062718 | 0.062718 | 0.062718 | 0.0 | 3.57 Comm | 0.056448 | 0.056448 | 0.056448 | 0.0 | 3.22 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.05 Other | | 0.1155 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 65 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 : 170436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170436 -390.61237 -390.61237 185.89456 77.131233 65.440924 415.11153 -390.61237 0 170500 -390.61424 -390.61424 11.397196 19.105821 8.4456197 6.6401484 -390.61424 0 170600 -390.6143 -390.6143 0.45879146 -0.59414325 1.328949 0.6415686 -390.6143 0 170700 -390.6143 -390.6143 -0.061191083 -0.015549418 0.010903774 -0.1789276 -390.6143 0 170800 -390.6143 -390.6143 0.20897007 -0.39153365 0.15659673 0.86184714 -390.6143 0 170900 -390.6143 -390.6143 0.024267289 -0.051790309 0.066722186 0.05786999 -390.6143 0 171000 -390.6143 -390.6143 0.0054505438 0.0062523079 0.0048756325 0.005223691 -390.6143 0 171100 -390.6143 -390.6143 0.00033858004 0.001588102 -0.00064514413 7.278228e-05 -390.6143 0 171122 -390.6143 -390.6143 0.00052061643 0.00034383786 0.00078104251 0.00043696893 -390.6143 0 Loop time of 0.998586 on 1 procs for 686 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.612370019 -390.61429974 -390.61429974 Force two-norm initial, final = 0.52073 1.2249e-06 Force max component initial, final = 0.493386 9.28723e-07 Final line search alpha, max atom move = 1 9.28723e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78951 | 0.78951 | 0.78951 | 0.0 | 79.06 Neigh | 0.036306 | 0.036306 | 0.036306 | 0.0 | 3.64 Comm | 0.045841 | 0.045841 | 0.045841 | 0.0 | 4.59 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.08 Other | | 0.126 | | | 12.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 76 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 : 171122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171122 -390.57645 -390.57645 203.57777 108.13324 53.105002 449.49506 -390.57645 0 171200 -390.57877 -390.57877 7.8838198 6.8586312 8.8924846 7.9003436 -390.57877 0 171300 -390.57883 -390.57883 -0.38121066 0.60579712 -0.6691999 -1.0802292 -390.57883 0 171400 -390.57883 -390.57883 -0.35377338 -0.47215229 -0.34675424 -0.24241361 -390.57883 0 171500 -390.57883 -390.57883 -0.24686571 -0.24362648 -0.20387838 -0.29309228 -390.57883 0 171600 -390.57883 -390.57883 -0.039409457 -0.0083764564 -0.045943873 -0.063908041 -390.57883 0 171700 -390.57883 -390.57883 -0.00092208876 -0.0022154975 -0.00043509056 -0.0001156782 -390.57883 0 171800 -390.57883 -390.57883 -0.00037600775 -0.00079134048 -0.00011599701 -0.00022068577 -390.57883 0 171900 -390.57883 -390.57883 9.7691969e-06 1.0257542e-05 1.0750606e-05 8.299443e-06 -390.57883 0 172000 -390.57883 -390.57883 7.5163697e-08 7.0781609e-08 8.3536992e-08 7.1172491e-08 -390.57883 0 172008 -390.57883 -390.57883 -4.2594489e-09 -1.1626612e-09 -4.6444252e-09 -6.9712604e-09 -390.57883 0 Loop time of 1.27709 on 1 procs for 886 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576451961 -390.578830809 -390.578830809 Force two-norm initial, final = 0.567622 1.09781e-11 Force max component initial, final = 0.534401 8.28714e-12 Final line search alpha, max atom move = 1 8.28714e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 87.11 Neigh | 0.025842 | 0.025842 | 0.025842 | 0.0 | 2.02 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 1.75 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.1153 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 172008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172008 -390.55127 -390.55127 57.450035 -53.309223 43.279907 182.37942 -390.55127 0 172100 -390.55152 -390.55152 0.29356972 0.018878583 0.28684643 0.57498415 -390.55152 0 172200 -390.55152 -390.55152 -0.049190423 -0.0090055729 -0.034881408 -0.10368429 -390.55152 0 172300 -390.55152 -390.55152 -0.00074844106 -0.00096024806 -0.013560782 0.012275707 -390.55152 0 172354 -390.55152 -390.55152 -0.05799812 -0.036059684 -0.068765993 -0.069168684 -390.55152 0 Loop time of 0.357988 on 1 procs for 346 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551273831 -390.551516065 -390.551516065 Force two-norm initial, final = 0.234805 0.000124146 Force max component initial, final = 0.216898 8.22518e-05 Final line search alpha, max atom move = 1 8.22518e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30734 | 0.30734 | 0.30734 | 0.0 | 85.85 Neigh | 0.010473 | 0.010473 | 0.010473 | 0.0 | 2.93 Comm | 0.0096452 | 0.0096452 | 0.0096452 | 0.0 | 2.69 Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.12 Other | | 0.03006 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 172354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172354 -390.52502 -390.52502 -58.551938 -203.64234 50.308843 -22.322317 -390.52502 0 172400 -390.52514 -390.52514 -1.6219023 -3.3718496 -1.9603705 0.46651324 -390.52514 0 172500 -390.52514 -390.52514 -0.63443542 -1.2884892 -0.14377027 -0.47104677 -390.52514 0 172600 -390.52514 -390.52514 -0.2462155 -0.010964616 -0.26294981 -0.46473208 -390.52514 0 172700 -390.52514 -390.52514 -0.085507186 -0.20739756 -0.074333486 0.025209486 -390.52514 0 172800 -390.52514 -390.52514 -0.011495454 -0.0082689351 -0.026482583 0.00026515585 -390.52514 0 172900 -390.52514 -390.52514 -0.0056326462 -0.0020083379 -0.010523713 -0.0043658878 -390.52514 0 173000 -390.52514 -390.52514 -0.0021204297 0.0015552565 -0.0046235689 -0.0032929767 -390.52514 0 173100 -390.52514 -390.52514 0.00010502904 -0.0003735996 -0.00084872358 0.0015374103 -390.52514 0 173200 -390.52514 -390.52514 -9.9597532e-09 3.4392357e-05 -4.0784047e-05 6.3618109e-06 -390.52514 0 173300 -390.52514 -390.52514 -2.4433133e-08 6.974201e-09 -1.3146576e-07 5.1192155e-08 -390.52514 0 173340 -390.52514 -390.52514 2.3283284e-08 -2.9196281e-08 3.3810479e-08 6.5235654e-08 -390.52514 0 Loop time of 1.14656 on 1 procs for 986 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525022252 -390.525137866 -390.525137866 Force two-norm initial, final = 0.253132 9.54834e-11 Force max component initial, final = 0.242204 7.75794e-11 Final line search alpha, max atom move = 1 7.75794e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 89.55 Neigh | 0.003782 | 0.003782 | 0.003782 | 0.0 | 0.33 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 2.30 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.09 Other | | 0.08828 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 173340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173340 -390.49861 -390.49861 -71.181136 -210.38878 44.888497 -48.043122 -390.49861 0 173400 -390.49876 -390.49876 0.18584371 0.70453706 0.5686201 -0.71562602 -390.49876 0 173500 -390.49876 -390.49876 0.19717622 0.10779886 0.34891468 0.13481512 -390.49876 0 173600 -390.49876 -390.49876 0.063362718 0.079758233 -0.0088827715 0.11921269 -390.49876 0 173700 -390.49876 -390.49876 0.015977765 0.02208904 0.015762407 0.010081848 -390.49876 0 173800 -390.49876 -390.49876 0.02779035 0.027608972 0.049672495 0.0060895827 -390.49876 0 173900 -390.49876 -390.49876 0.005265882 0.0052140341 0.0078559716 0.0027276403 -390.49876 0 174000 -390.49876 -390.49876 0.00040688274 0.00039920621 0.00091099422 -8.9552196e-05 -390.49876 0 174100 -390.49876 -390.49876 5.7504562e-06 5.8838866e-06 5.5257289e-06 5.8417532e-06 -390.49876 0 174200 -390.49876 -390.49876 -7.0278614e-08 -2.5082334e-08 -1.1095848e-07 -7.4795029e-08 -390.49876 0 174266 -390.49876 -390.49876 1.1346933e-09 1.5971565e-09 2.6437535e-10 1.542548e-09 -390.49876 0 Loop time of 1.3476 on 1 procs for 926 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498607423 -390.498760801 -390.498760801 Force two-norm initial, final = 0.26512 3.45425e-12 Force max component initial, final = 0.250208 1.8998e-12 Final line search alpha, max atom move = 1 1.8998e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2245 | 1.2245 | 1.2245 | 0.0 | 90.86 Neigh | 0.0069921 | 0.0069921 | 0.0069921 | 0.0 | 0.52 Comm | 0.024508 | 0.024508 | 0.024508 | 0.0 | 1.82 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.08 Other | | 0.0904 | | | 6.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 174266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174266 -390.47383 -390.47383 -22.426423 -111.06968 26.962404 16.828005 -390.47383 0 174300 -390.47386 -390.47386 -1.5861303 -2.6795574 -0.80473548 -1.274098 -390.47386 0 174400 -390.47386 -390.47386 0.066684634 -0.18434437 0.5680764 -0.18367812 -390.47386 0 174500 -390.47386 -390.47386 0.19126399 0.24842279 0.10998481 0.21538437 -390.47386 0 174600 -390.47386 -390.47386 -0.0094514339 -0.064139821 -0.045468126 0.081253645 -390.47386 0 174700 -390.47386 -390.47386 0.0080673917 0.0057907521 0.0094505563 0.0089608667 -390.47386 0 174775 -390.47386 -390.47386 2.783515e-06 2.1149034e-05 3.0593101e-05 -4.339159e-05 -390.47386 0 Loop time of 0.510985 on 1 procs for 509 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 = -390.473832518 -390.4738597 -390.4738597 Force two-norm initial, final = 0.138248 8.24769e-08 Force max component initial, final = 0.132079 5.15953e-08 Final line search alpha, max atom move = 1 5.15953e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44996 | 0.44996 | 0.44996 | 0.0 | 88.06 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.41 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 2.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.11 Other | | 0.04476 | | | 8.76 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 174775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174775 -390.45224 -390.45224 59.014519 46.401415 6.9796665 123.66248 -390.45224 0 174800 -390.45232 -390.45232 -1.025232 2.8338969 -3.348819 -2.560774 -390.45232 0 174900 -390.45234 -390.45234 0.7505329 -0.39853823 1.2232785 1.4268585 -390.45234 0 175000 -390.45234 -390.45234 0.25312905 0.17769936 0.55202312 0.02966465 -390.45234 0 175100 -390.45234 -390.45234 0.29655005 0.53321671 -0.016749776 0.37318321 -390.45234 0 175200 -390.45234 -390.45234 0.01190253 0.010643908 0.0132993 0.011764383 -390.45234 0 175294 -390.45234 -390.45234 0.0014595562 -0.0013753363 -0.0040093126 0.0097633176 -390.45234 0 Loop time of 0.832427 on 1 procs for 519 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452235158 -390.452337538 -390.452337538 Force two-norm initial, final = 0.15917 1.26904e-05 Force max component initial, final = 0.14705 1.16095e-05 Final line search alpha, max atom move = 1 1.16095e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74037 | 0.74037 | 0.74037 | 0.0 | 88.94 Neigh | 0.018296 | 0.018296 | 0.018296 | 0.0 | 2.20 Comm | 0.014294 | 0.014294 | 0.014294 | 0.0 | 1.72 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.05881 | | | 7.07 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 175294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175294 -390.43577 -390.43577 129.21481 186.71962 -12.713472 213.63828 -390.43577 0 175300 -390.43602 -390.43602 -149.14565 -120.31116 -193.972 -133.1538 -390.43602 0 175400 -390.4362 -390.4362 21.962398 31.954543 12.481238 21.451414 -390.4362 0 175500 -390.4362 -390.4362 -0.46958714 -0.8147553 -0.30322267 -0.29078345 -390.4362 0 175600 -390.4362 -390.4362 -0.25363924 -0.4666948 -0.22824684 -0.065976086 -390.4362 0 175700 -390.4362 -390.4362 -0.0072486946 -0.0064038984 -0.031798075 0.01645589 -390.4362 0 175732 -390.4362 -390.4362 -0.040861103 -0.024632356 -0.0552393 -0.042711655 -390.4362 0 Loop time of 0.576838 on 1 procs for 438 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435770144 -390.436203849 -390.436203849 Force two-norm initial, final = 0.34188 0.0001029 Force max component initial, final = 0.254062 6.57158e-05 Final line search alpha, max atom move = 1 6.57158e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49909 | 0.49909 | 0.49909 | 0.0 | 86.52 Neigh | 0.024202 | 0.024202 | 0.024202 | 0.0 | 4.20 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 2.35 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.09 Other | | 0.03937 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 52 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 : 175732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175732 -390.42643 -390.42643 145.29755 235.98489 -22.144753 222.05252 -390.42643 0 175800 -390.42696 -390.42696 -3.48074 -6.9116311 1.6712274 -5.2018163 -390.42696 0 175900 -390.42698 -390.42698 -0.27111804 -0.25229062 -0.04544217 -0.51562134 -390.42698 0 176000 -390.42698 -390.42698 -0.032790992 0.0013933468 -0.19425071 0.094484386 -390.42698 0 176100 -390.42698 -390.42698 -0.00070815416 -0.013441084 0.022411841 -0.011095219 -390.42698 0 176200 -390.42698 -390.42698 -0.00059896846 9.4425225e-05 -0.001168401 -0.0007229296 -390.42698 0 176300 -390.42698 -390.42698 -9.3231991e-06 -1.4684864e-05 1.8936928e-06 -1.5178427e-05 -390.42698 0 176400 -390.42698 -390.42698 -1.1247508e-07 4.6447438e-07 -1.1410959e-06 3.391963e-07 -390.42698 0 176404 -390.42698 -390.42698 -1.9538744e-06 -2.533387e-06 -1.1080825e-06 -2.2201538e-06 -390.42698 0 Loop time of 1.47727 on 1 procs for 672 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42643387 -390.426976048 -390.426976048 Force two-norm initial, final = 0.39011 4.23174e-09 Force max component initial, final = 0.28069 3.01318e-09 Final line search alpha, max atom move = 1 3.01318e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 87.34 Neigh | 0.041081 | 0.041081 | 0.041081 | 0.0 | 2.78 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 2.04 Output | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 0.67 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.1052 | | | 7.12 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 176404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176404 -390.42525 -390.42525 73.83485 147.20766 -13.354798 87.651693 -390.42525 0 176500 -390.42533 -390.42533 1.5011282 3.3335174 1.6013176 -0.43145036 -390.42533 0 176600 -390.42533 -390.42533 0.34564983 -0.20162831 0.46460227 0.77397553 -390.42533 0 176700 -390.42533 -390.42533 0.13218498 0.10002262 0.34897497 -0.052442646 -390.42533 0 176800 -390.42533 -390.42533 -0.0043101491 0.0063211163 -0.010490843 -0.0087607204 -390.42533 0 176900 -390.42533 -390.42533 -0.00089804533 0.00015612069 0.00075928343 -0.0036095401 -390.42533 0 176922 -390.42533 -390.42533 0.00010245586 -0.00039393995 -0.00053724697 0.0012385545 -390.42533 0 Loop time of 1.0473 on 1 procs for 518 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425248111 -390.42532891 -390.42532891 Force two-norm initial, final = 0.204908 2.46189e-06 Force max component initial, final = 0.175136 1.47361e-06 Final line search alpha, max atom move = 1 1.47361e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94143 | 0.94143 | 0.94143 | 0.0 | 89.89 Neigh | 0.0067463 | 0.0067463 | 0.0067463 | 0.0 | 0.64 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 1.38 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.08401 | | | 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: 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 = 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 : 176922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176922 -390.43371 -390.43371 -88.804916 -52.250241 -19.451323 -194.71318 -390.43371 0 177000 -390.43479 -390.43479 0.64429075 0.12255959 2.3422823 -0.53196966 -390.43479 0 177100 -390.43481 -390.43481 1.7503451 2.4253502 2.6835147 0.14217041 -390.43481 0 177200 -390.43482 -390.43482 1.5850286 1.2238689 3.3570859 0.17413113 -390.43482 0 177300 -390.43482 -390.43482 2.6740858 1.3433787 3.3513325 3.3275462 -390.43482 0 177400 -390.43482 -390.43482 1.1571213 0.96353256 1.035994 1.4718374 -390.43482 0 177500 -390.43482 -390.43482 0.17060571 -0.48867872 0.16597479 0.83452107 -390.43482 0 177600 -390.43482 -390.43482 0.37988949 0.4085931 0.51655172 0.21452365 -390.43482 0 177700 -390.43482 -390.43482 0.0038972774 0.0073344751 0.0022570162 0.0021003409 -390.43482 0 177800 -390.43482 -390.43482 -8.3194678e-07 -6.2126885e-07 -1.7735835e-06 -1.0098802e-07 -390.43482 0 177900 -390.43482 -390.43482 -4.9777113e-09 1.9535121e-07 1.3354059e-07 -3.4382494e-07 -390.43482 0 177906 -390.43482 -390.43482 -2.1196897e-08 -1.2556742e-07 8.8835305e-08 -2.6858576e-08 -390.43482 0 Loop time of 1.73704 on 1 procs for 984 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433711021 -390.434823141 -390.434823141 Force two-norm initial, final = 0.253566 1.89303e-10 Force max component initial, final = 0.231683 1.49383e-10 Final line search alpha, max atom move = 1 1.49383e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 85.52 Neigh | 0.038327 | 0.038327 | 0.038327 | 0.0 | 2.21 Comm | 0.043997 | 0.043997 | 0.043997 | 0.0 | 2.53 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.06 Other | | 0.1679 | | | 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: 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 = 56 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 : 177906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177906 -390.45679 -390.45679 -155.08028 -104.88855 -39.395223 -320.95705 -390.45679 0 178000 -390.45894 -390.45894 0.27351706 1.5569296 1.949192 -2.6855704 -390.45894 0 178100 -390.45897 -390.45897 -0.13319929 -0.20004016 -0.49169587 0.29213817 -390.45897 0 178200 -390.45897 -390.45897 -0.46400745 -1.0986493 0.035214633 -0.32858771 -390.45897 0 178300 -390.45898 -390.45898 0.41765504 0.39756776 0.18386301 0.67153433 -390.45898 0 178400 -390.45898 -390.45898 0.14923744 0.13820743 0.01157107 0.29793384 -390.45898 0 178500 -390.45898 -390.45898 0.0078261372 0.026202254 0.0068823963 -0.0096062387 -390.45898 0 178600 -390.45898 -390.45898 0.0054342544 0.0038287391 0.0087934313 0.0036805928 -390.45898 0 178682 -390.45898 -390.45898 5.826369e-07 4.3779127e-07 1.641356e-06 -3.3123655e-07 -390.45898 0 Loop time of 1.67899 on 1 procs for 776 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456792525 -390.458975139 -390.458975139 Force two-norm initial, final = 0.42066 1.11609e-08 Force max component initial, final = 0.381795 2.61785e-09 Final line search alpha, max atom move = 1 2.61785e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 87.58 Neigh | 0.084293 | 0.084293 | 0.084293 | 0.0 | 5.02 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 1.52 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.09766 | | | 5.82 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178682 -390.48614 -390.48614 -113.39271 -41.502043 -57.443914 -241.23217 -390.48614 0 178700 -390.48692 -390.48692 -33.82655 -28.603144 -53.051748 -19.824756 -390.48692 0 178800 -390.48712 -390.48712 -1.1158782 -3.2207503 -0.97061822 0.8437338 -390.48712 0 178900 -390.48713 -390.48713 -0.90100018 -0.7950985 -1.3245554 -0.58334667 -390.48713 0 179000 -390.48713 -390.48713 -0.39957433 -0.60644621 -0.087455242 -0.50482153 -390.48713 0 179100 -390.48713 -390.48713 -0.15047756 -0.10963058 -0.27497936 -0.066822751 -390.48713 0 179200 -390.48713 -390.48713 -0.022110199 -0.042330535 -0.013554859 -0.010445202 -390.48713 0 179236 -390.48713 -390.48713 -0.034827782 -0.0015483638 -0.044220653 -0.058714329 -390.48713 0 Loop time of 0.812822 on 1 procs for 554 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486142732 -390.487129041 -390.487129041 Force two-norm initial, final = 0.310567 9.46395e-05 Force max component initial, final = 0.286856 6.98243e-05 Final line search alpha, max atom move = 1 6.98243e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65715 | 0.65715 | 0.65715 | 0.0 | 80.85 Neigh | 0.066827 | 0.066827 | 0.066827 | 0.0 | 8.22 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 1.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.07 Other | | 0.07202 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179236 -390.50701 -390.50701 -64.852452 1.3171522 -63.007505 -132.867 -390.50701 0 179300 -390.50728 -390.50728 4.1747795 3.9307792 4.6000814 3.993478 -390.50728 0 179400 -390.50729 -390.50729 -0.11592482 -0.16328168 -0.12027269 -0.064220095 -390.50729 0 179500 -390.50729 -390.50729 -0.12734785 -0.09190633 -0.21826673 -0.071870498 -390.50729 0 179600 -390.50729 -390.50729 0.041047045 0.033004335 0.050944735 0.039192066 -390.50729 0 179700 -390.50729 -390.50729 0.00093975171 0.00058620632 0.0060581468 -0.003825098 -390.50729 0 179800 -390.50729 -390.50729 -4.9817568e-05 -0.00024505339 2.2612849e-05 7.2987835e-05 -390.50729 0 179900 -390.50729 -390.50729 -1.348344e-06 2.7527408e-06 -6.3079599e-07 -6.1669767e-06 -390.50729 0 180000 -390.50729 -390.50729 -7.9305254e-09 -7.5569849e-08 -2.2737353e-08 7.4515625e-08 -390.50729 0 180100 -390.50729 -390.50729 7.6623693e-11 6.0897442e-09 -2.7574409e-09 -3.1024322e-09 -390.50729 0 180127 -390.50729 -390.50729 -4.0696466e-10 3.8796834e-09 -5.5884401e-10 -4.5417334e-09 -390.50729 0 Loop time of 1.22655 on 1 procs for 891 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507012648 -390.507293366 -390.507293366 Force two-norm initial, final = 0.180682 7.45429e-12 Force max component initial, final = 0.157962 5.39975e-12 Final line search alpha, max atom move = 1 5.39975e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0852 | 1.0852 | 1.0852 | 0.0 | 88.47 Neigh | 0.0094922 | 0.0094922 | 0.0094922 | 0.0 | 0.77 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 1.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.1097 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 180127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180127 -390.51304 -390.51304 -7.3424929 45.686612 -50.700126 -17.013964 -390.51304 0 180200 -390.51305 -390.51305 0.15839815 0.086564138 0.20131116 0.18731915 -390.51305 0 180300 -390.51305 -390.51305 0.058503038 0.093840266 0.019425947 0.062242901 -390.51305 0 180400 -390.51305 -390.51305 0.0033362726 0.0021538768 0.0043747053 0.0034802359 -390.51305 0 180500 -390.51305 -390.51305 -0.0020532053 0.0030067308 -0.0066181829 -0.002548164 -390.51305 0 180600 -390.51305 -390.51305 -0.00013914477 -0.00016399575 -0.00010121484 -0.00015222373 -390.51305 0 180700 -390.51305 -390.51305 -4.1311215e-06 2.5336611e-06 -1.3117331e-05 -1.8096942e-06 -390.51305 0 180800 -390.51305 -390.51305 -5.205658e-08 -5.0985641e-08 -5.448628e-08 -5.0697818e-08 -390.51305 0 180900 -390.51305 -390.51305 2.0185308e-08 1.1460523e-08 -1.7503592e-09 5.084576e-08 -390.51305 0 181000 -390.51305 -390.51305 2.437473e-09 4.063924e-09 5.6768443e-09 -2.4283492e-09 -390.51305 0 181024 -390.51305 -390.51305 4.7503929e-09 1.0409715e-09 6.8229293e-09 6.3872778e-09 -390.51305 0 Loop time of 1.14682 on 1 procs for 897 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513038608 -390.513048413 -390.513048413 Force two-norm initial, final = 0.0838642 1.17433e-11 Force max component initial, final = 0.0602691 8.11114e-12 Final line search alpha, max atom move = 1 8.11114e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96636 | 0.96636 | 0.96636 | 0.0 | 84.26 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Comm | 0.053369 | 0.053369 | 0.053369 | 0.0 | 4.65 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.012216 | 0.012216 | 0.012216 | 0.0 | 1.07 Other | | 0.114 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 181024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181024 -390.50146 -390.50146 57.12332 86.428542 -33.631023 118.57244 -390.50146 0 181100 -390.50169 -390.50169 2.2748152 6.1333779 -2.1991425 2.8902102 -390.50169 0 181200 -390.50169 -390.50169 0.23552348 0.5525253 0.30610449 -0.15205934 -390.50169 0 181300 -390.50169 -390.50169 0.1207274 0.075476396 0.089790461 0.19691534 -390.50169 0 181400 -390.50169 -390.50169 -0.088982074 -0.17145432 -0.20177381 0.1062819 -390.50169 0 181500 -390.50169 -390.50169 0.00064891152 0.0098261633 -0.0069439843 -0.00093544444 -390.50169 0 181599 -390.50169 -390.50169 0.00089454914 0.0010756481 -0.00049580579 0.0021038051 -390.50169 0 Loop time of 0.545355 on 1 procs for 575 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 = -390.501459645 -390.501691431 -390.501691431 Force two-norm initial, final = 0.183287 3.22945e-06 Force max component initial, final = 0.140949 2.50075e-06 Final line search alpha, max atom move = 1 2.50075e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47576 | 0.47576 | 0.47576 | 0.0 | 87.24 Neigh | 0.010577 | 0.010577 | 0.010577 | 0.0 | 1.94 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.61 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.11 Other | | 0.0441 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 181599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181599 -390.47233 -390.47233 116.97026 82.498844 -1.8907501 270.30269 -390.47233 0 181600 -390.47237 -390.47237 -86.252481 -104.01764 -147.10259 -7.6372089 -390.47237 0 181700 -390.47359 -390.47359 4.6865909 12.230471 0.14901546 1.6802865 -390.47359 0 181800 -390.47364 -390.47364 -0.36231953 -0.53290684 0.11430802 -0.66835978 -390.47364 0 181900 -390.47364 -390.47364 -0.25236974 -0.60465657 0.099808615 -0.25226127 -390.47364 0 182000 -390.47364 -390.47364 -0.16966781 -0.67493814 0.47125725 -0.30532254 -390.47364 0 182100 -390.47364 -390.47364 -0.0037556757 -0.014056874 -0.010201646 0.012991493 -390.47364 0 182200 -390.47364 -390.47364 -2.6556704e-05 -0.0067369353 -0.0086794202 0.015336685 -390.47364 0 182300 -390.47364 -390.47364 4.8870476e-05 0.00035499225 0.00035487301 -0.00056325383 -390.47364 0 182400 -390.47364 -390.47364 4.8499473e-06 -4.5586994e-06 2.9783494e-05 -1.0674953e-05 -390.47364 0 182405 -390.47364 -390.47364 -2.8409392e-05 -4.5935582e-05 -3.0979352e-05 -8.3132425e-06 -390.47364 0 Loop time of 1.57971 on 1 procs for 806 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47233001 -390.473642523 -390.473642523 Force two-norm initial, final = 0.348785 6.76254e-08 Force max component initial, final = 0.321349 5.4627e-08 Final line search alpha, max atom move = 1 5.4627e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 85.02 Neigh | 0.061508 | 0.061508 | 0.061508 | 0.0 | 3.89 Comm | 0.061506 | 0.061506 | 0.061506 | 0.0 | 3.89 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1126 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 182405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182405 -390.43139 -390.43139 185.59519 93.286836 38.903451 424.5953 -390.43139 0 182500 -390.43488 -390.43488 7.9346968 6.5529651 5.5443355 11.70679 -390.43488 0 182600 -390.43494 -390.43494 -0.009104739 -0.42995947 -0.71157312 1.1142184 -390.43494 0 182700 -390.43495 -390.43495 -1.1394649 0.59165751 -2.0493392 -1.960713 -390.43495 0 182800 -390.43495 -390.43495 0.010636754 0.050060348 -0.073217348 0.055067263 -390.43495 0 182900 -390.43495 -390.43495 0.0015429888 0.0067436563 0.00041647636 -0.0025311664 -390.43495 0 183000 -390.43495 -390.43495 -0.00112862 -0.00092318459 -0.0012517793 -0.0012108962 -390.43495 0 183100 -390.43495 -390.43495 1.1480418e-05 -0.00023205595 5.1793984e-05 0.00021470322 -390.43495 0 183149 -390.43495 -390.43495 6.7728751e-07 -1.5276893e-05 -2.6210826e-05 4.3519582e-05 -390.43495 0 Loop time of 1.56863 on 1 procs for 744 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431385483 -390.43494597 -390.43494597 Force two-norm initial, final = 0.540859 6.47756e-08 Force max component initial, final = 0.504913 5.17467e-08 Final line search alpha, max atom move = 1 5.17467e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 82.37 Neigh | 0.10254 | 0.10254 | 0.10254 | 0.0 | 6.54 Comm | 0.050122 | 0.050122 | 0.050122 | 0.0 | 3.20 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Other | | 0.1229 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 88 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 : 183149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183149 -390.38894 -390.38894 197.21773 82.549429 38.375275 470.72849 -390.38894 0 183200 -390.39305 -390.39305 47.638719 44.001841 10.701049 88.213267 -390.39305 0 183300 -390.3934 -390.3934 -13.033067 -7.8582934 -33.233971 1.993064 -390.3934 0 183400 -390.39342 -390.39342 0.57718402 1.3759206 0.13751327 0.2181182 -390.39342 0 183500 -390.39342 -390.39342 0.16867081 -0.047650991 0.23504528 0.31861816 -390.39342 0 183600 -390.39342 -390.39342 0.0030948328 0.0029943708 0.0062360181 5.4109491e-05 -390.39342 0 183700 -390.39342 -390.39342 -0.0041732777 0.0033787424 -0.0055566357 -0.01034194 -390.39342 0 183800 -390.39342 -390.39342 -0.00024830203 -1.796718e-06 -0.00049628753 -0.00024682185 -390.39342 0 183900 -390.39342 -390.39342 -2.0763496e-07 -1.970982e-06 -3.776691e-06 5.1247681e-06 -390.39342 0 183980 -390.39342 -390.39342 -3.5021118e-08 3.2075346e-07 1.1308201e-07 -5.3889883e-07 -390.39342 0 Loop time of 0.918409 on 1 procs for 831 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388938585 -390.39342107 -390.39342107 Force two-norm initial, final = 0.597072 7.64134e-10 Force max component initial, final = 0.56003 6.41062e-10 Final line search alpha, max atom move = 1 6.41062e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78039 | 0.78039 | 0.78039 | 0.0 | 84.97 Neigh | 0.0402 | 0.0402 | 0.0402 | 0.0 | 4.38 Comm | 0.02268 | 0.02268 | 0.02268 | 0.0 | 2.47 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.0741 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 93 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183980 -390.34851 -390.34851 165.67099 31.403974 17.781461 447.82753 -390.34851 0 184000 -390.35233 -390.35233 -150.96974 -237.24125 -71.161952 -144.50602 -390.35233 0 184100 -390.35319 -390.35319 -4.8035523 -13.730391 0.1519028 -0.83216896 -390.35319 0 184200 -390.35321 -390.35321 0.39297803 -0.12447121 0.52985037 0.77355494 -390.35321 0 184300 -390.35321 -390.35321 0.37594614 0.49148455 0.22819764 0.40815622 -390.35321 0 184400 -390.35322 -390.35322 0.011991544 -0.038419537 -0.03798106 0.11237523 -390.35322 0 184500 -390.35322 -390.35322 -0.050184868 0.04164966 -0.19379903 0.0015947684 -390.35322 0 184600 -390.35322 -390.35322 -0.18025446 -0.080024882 -0.38718863 -0.073549866 -390.35322 0 184700 -390.35322 -390.35322 0.6456192 0.97111737 0.78833565 0.17740458 -390.35322 0 184800 -390.35322 -390.35322 0.063315643 0.068947779 0.044658658 0.076340492 -390.35322 0 184820 -390.35322 -390.35322 0.027457221 0.04955967 0.057453472 -0.024641478 -390.35322 0 Loop time of 1.16027 on 1 procs for 840 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348512129 -390.35321536 -390.35321536 Force two-norm initial, final = 0.564269 0.000111906 Force max component initial, final = 0.533047 6.84192e-05 Final line search alpha, max atom move = 1 6.84192e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 86.90 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 2.72 Comm | 0.03581 | 0.03581 | 0.03581 | 0.0 | 3.09 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.08 Other | | 0.08356 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 73 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 : 184820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184820 -390.31371 -390.31371 148.67906 -24.742955 33.110205 437.66994 -390.31371 0 184900 -390.31871 -390.31871 -16.584548 -12.27945 -27.426557 -10.047638 -390.31871 0 185000 -390.31874 -390.31874 0.18149727 0.26027558 -0.2438638 0.52808004 -390.31874 0 185100 -390.31874 -390.31874 -0.016505875 0.003270181 -0.030117105 -0.0226707 -390.31874 0 185200 -390.31874 -390.31874 -0.00038454052 0.0038146178 -0.0022396737 -0.0027285657 -390.31874 0 185300 -390.31874 -390.31874 -0.022718747 -0.019112024 -0.02302597 -0.026018249 -390.31874 0 185400 -390.31874 -390.31874 -0.014672719 -0.01189011 -0.018806958 -0.013321089 -390.31874 0 185500 -390.31874 -390.31874 -0.0034562393 -0.0047289591 -0.003447748 -0.0021920109 -390.31874 0 185600 -390.31874 -390.31874 4.3553962e-05 0.00020069772 -0.00016264886 9.2613025e-05 -390.31874 0 185700 -390.31874 -390.31874 1.4526332e-05 4.4975818e-05 0.00016353484 -0.00016493166 -390.31874 0 185793 -390.31874 -390.31874 -3.7837459e-05 -4.9101955e-05 -0.00010039656 3.5986138e-05 -390.31874 0 Loop time of 1.50824 on 1 procs for 973 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313706295 -390.318739518 -390.318739518 Force two-norm initial, final = 0.557286 1.84489e-07 Force max component initial, final = 0.521208 1.19603e-07 Final line search alpha, max atom move = 1 1.19603e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 87.19 Neigh | 0.045316 | 0.045316 | 0.045316 | 0.0 | 3.00 Comm | 0.044136 | 0.044136 | 0.044136 | 0.0 | 2.93 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.07 Other | | 0.1025 | | | 6.80 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 185793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185793 -390.28326 -390.28326 70.380333 -74.917079 21.248195 264.80988 -390.28326 0 185800 -390.28488 -390.28488 29.643351 54.521841 9.4285028 24.979709 -390.28488 0 185900 -390.2854 -390.2854 0.16603237 -0.86782027 2.7591397 -1.3932223 -390.2854 0 186000 -390.28542 -390.28542 -0.085398019 -0.23090581 0.70284325 -0.7281315 -390.28542 0 186100 -390.28542 -390.28542 0.040656788 0.086790925 -0.1034689 0.13864834 -390.28542 0 186200 -390.28542 -390.28542 -0.012440494 -0.018928966 -0.032192516 0.013800001 -390.28542 0 186300 -390.28542 -390.28542 0.00092027424 0.0032229109 -0.0031645249 0.0027024367 -390.28542 0 186400 -390.28542 -390.28542 -0.0025514819 -0.0026207092 -0.003088884 -0.0019448524 -390.28542 0 186500 -390.28542 -390.28542 0.00025011984 0.0036501117 -0.0038389173 0.0009391651 -390.28542 0 186600 -390.28542 -390.28542 1.3658467e-05 1.141577e-05 1.7849275e-05 1.1710357e-05 -390.28542 0 186700 -390.28542 -390.28542 5.5924185e-08 1.9346206e-07 4.2791347e-08 -6.8480849e-08 -390.28542 0 186800 -390.28542 -390.28542 1.2567158e-08 1.7528732e-08 8.5153095e-09 1.1657432e-08 -390.28542 0 186828 -390.28542 -390.28542 -4.803082e-09 6.6085699e-09 -1.5180228e-08 -5.8375877e-09 -390.28542 0 Loop time of 2.08938 on 1 procs for 1035 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283261182 -390.285416068 -390.285416068 Force two-norm initial, final = 0.359703 2.32269e-11 Force max component initial, final = 0.315496 1.80875e-11 Final line search alpha, max atom move = 1 1.80875e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7702 | 1.7702 | 1.7702 | 0.0 | 84.73 Neigh | 0.08001 | 0.08001 | 0.08001 | 0.0 | 3.83 Comm | 0.05623 | 0.05623 | 0.05623 | 0.0 | 2.69 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.06 Other | | 0.1815 | | | 8.69 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 74 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 : 186828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186828 -390.245 -390.245 88.890497 10.489731 16.266424 239.91534 -390.245 0 186900 -390.24676 -390.24676 4.1013 9.0501899 -0.73803467 3.9917446 -390.24676 0 187000 -390.24678 -390.24678 0.1457202 0.7131177 -0.085312287 -0.19064481 -390.24678 0 187100 -390.24678 -390.24678 -0.0073602231 0.10341704 -0.096372168 -0.029125539 -390.24678 0 187191 -390.24678 -390.24678 -0.00018477721 -4.0750194e-05 -8.8295127e-05 -0.0004252863 -390.24678 0 Loop time of 0.726466 on 1 procs for 363 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.245001491 -390.246779072 -390.246779072 Force two-norm initial, final = 0.31859 5.06219e-06 Force max component initial, final = 0.285891 1.23314e-06 Final line search alpha, max atom move = 1 1.23314e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6085 | 0.6085 | 0.6085 | 0.0 | 83.76 Neigh | 0.01815 | 0.01815 | 0.01815 | 0.0 | 2.50 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 4.12 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.05 Other | | 0.06946 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 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 : 187191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187191 -390.20031 -390.20031 152.522 92.219905 32.54156 332.80453 -390.20031 0 187200 -390.20242 -390.20242 -240.99908 -360.37286 -33.891173 -328.73321 -390.20242 0 187300 -390.20289 -390.20289 -2.237462 1.8550013 2.8129797 -11.380367 -390.20289 0 187400 -390.2029 -390.2029 -0.60746621 -0.80249517 -0.63870071 -0.38120275 -390.2029 0 187500 -390.2029 -390.2029 -0.14672278 0.0066231776 -0.38943143 -0.05736008 -390.2029 0 187600 -390.2029 -390.2029 -0.10382454 -0.13017409 -0.013836128 -0.16746339 -390.2029 0 187700 -390.2029 -390.2029 -0.006215972 0.063917941 -0.027015233 -0.055550624 -390.2029 0 187800 -390.2029 -390.2029 -0.002456056 -0.0026196993 -0.0036281805 -0.0011202884 -390.2029 0 187900 -390.2029 -390.2029 0.00026689608 0.00026145445 0.00029157204 0.00024766175 -390.2029 0 188000 -390.2029 -390.2029 2.0377861e-07 1.7660353e-06 -2.7882843e-07 -8.7587107e-07 -390.2029 0 188100 -390.2029 -390.2029 1.5457188e-08 5.1643613e-09 1.9789389e-08 2.1417815e-08 -390.2029 0 188200 -390.2029 -390.2029 -7.1189576e-09 -7.5471542e-09 -7.0343805e-09 -6.775338e-09 -390.2029 0 188300 -390.2029 -390.2029 -1.3950828e-09 -3.070296e-09 -7.3458371e-10 -3.8036858e-10 -390.2029 0 188320 -390.2029 -390.2029 3.8508213e-09 3.127879e-09 3.8578843e-09 4.5667005e-09 -390.2029 0 Loop time of 1.48177 on 1 procs for 1129 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.200310388 -390.2028957 -390.2028957 Force two-norm initial, final = 0.443868 8.3074e-12 Force max component initial, final = 0.396654 5.44314e-12 Final line search alpha, max atom move = 1 5.44314e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3034 | 1.3034 | 1.3034 | 0.0 | 87.96 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 1.31 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 3.26 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.08 Other | | 0.1093 | | | 7.38 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 48 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 : 188320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188320 -390.15351 -390.15351 219.47546 148.6622 53.613236 456.15096 -390.15351 0 188400 -390.15751 -390.15751 -1.651778 -0.12073042 3.4562159 -8.2908196 -390.15751 0 188500 -390.15756 -390.15756 0.24359589 0.13382716 0.19717155 0.39978895 -390.15756 0 188600 -390.15756 -390.15756 0.076411043 -0.11407521 0.34928433 -0.0059759828 -390.15756 0 188700 -390.15756 -390.15756 0.092382499 0.21087466 0.16075778 -0.094484945 -390.15756 0 188800 -390.15756 -390.15756 -0.0023825854 -0.0037524449 -0.0062947989 0.0028994877 -390.15756 0 188900 -390.15756 -390.15756 -0.00027146188 -0.00025152705 -0.00047768845 -8.5170125e-05 -390.15756 0 189000 -390.15756 -390.15756 -0.0001162753 -8.3630914e-05 -0.00014293809 -0.0001222569 -390.15756 0 189100 -390.15756 -390.15756 -1.472989e-07 -2.3087642e-07 -1.1341698e-07 -9.7603287e-08 -390.15756 0 189200 -390.15756 -390.15756 -3.9261163e-08 -5.0128644e-08 -4.8390561e-08 -1.9264283e-08 -390.15756 0 189300 -390.15756 -390.15756 -1.250748e-09 -1.5335983e-09 -2.4569604e-09 2.3831459e-10 -390.15756 0 189325 -390.15756 -390.15756 -2.0162673e-09 -6.4626293e-10 -2.1848136e-09 -3.2177255e-09 -390.15756 0 Loop time of 1.63515 on 1 procs for 1005 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.153514283 -390.157556689 -390.157556689 Force two-norm initial, final = 0.605295 5.74569e-12 Force max component initial, final = 0.543819 3.83652e-12 Final line search alpha, max atom move = 1 3.83652e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3712 | 1.3712 | 1.3712 | 0.0 | 83.86 Neigh | 0.043851 | 0.043851 | 0.043851 | 0.0 | 2.68 Comm | 0.028095 | 0.028095 | 0.028095 | 0.0 | 1.72 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.07 Other | | 0.1908 | | | 11.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 189325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189325 -390.11196 -390.11196 275.21639 194.71679 66.158327 564.77407 -390.11196 0 189400 -390.11763 -390.11763 -15.560219 -33.443353 0.039119236 -13.276424 -390.11763 0 189500 -390.11775 -390.11775 -0.53426271 -0.94364835 0.72224491 -1.3813847 -390.11775 0 189600 -390.11775 -390.11775 -0.32634282 0.87708737 1.0838914 -2.9400072 -390.11775 0 189700 -390.11775 -390.11775 -0.097237829 -0.23038376 0.56077321 -0.62210294 -390.11775 0 189800 -390.11775 -390.11775 -0.0096608106 0.019529526 -0.023833267 -0.024678691 -390.11775 0 189900 -390.11775 -390.11775 -0.0073778877 -0.0015935795 -0.00056902202 -0.019971061 -390.11775 0 190000 -390.11775 -390.11775 -0.0056952701 -0.0031040908 -0.023216587 0.0092348676 -390.11775 0 190100 -390.11775 -390.11775 7.27163e-05 -0.00085811168 0.001407259 -0.00033099844 -390.11775 0 190200 -390.11775 -390.11775 -1.0569794e-07 -1.593419e-05 1.4183284e-05 1.4338128e-06 -390.11775 0 190300 -390.11775 -390.11775 3.2999476e-07 2.8537349e-07 3.1899137e-07 3.8561943e-07 -390.11775 0 190400 -390.11775 -390.11775 -5.5519274e-08 -1.9566087e-08 -6.0767428e-08 -8.6224307e-08 -390.11775 0 190438 -390.11775 -390.11775 -1.6382132e-08 -3.6601333e-08 -4.8606256e-08 3.6061194e-08 -390.11775 0 Loop time of 1.65227 on 1 procs for 1113 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.111960725 -390.117747731 -390.117747731 Force two-norm initial, final = 0.744723 8.46744e-11 Force max component initial, final = 0.673606 5.80044e-11 Final line search alpha, max atom move = 1 5.80044e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 87.50 Neigh | 0.040768 | 0.040768 | 0.040768 | 0.0 | 2.47 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 1.80 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.07 Other | | 0.1346 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190438 -390.08392 -390.08392 301.77113 231.45505 59.773266 614.08506 -390.08392 0 190500 -390.09031 -390.09031 19.285607 33.095918 2.2467491 22.514153 -390.09031 0 190600 -390.09063 -390.09063 -0.74564268 -0.9629279 -0.23377226 -1.0402279 -390.09063 0 190700 -390.09064 -390.09064 -0.57665389 -0.62756759 -0.45749509 -0.644899 -390.09064 0 190800 -390.09064 -390.09064 0.19970285 0.31072899 0.28976509 -0.0013855394 -390.09064 0 190900 -390.09064 -390.09064 0.010751997 0.025869769 0.044652472 -0.038266251 -390.09064 0 191000 -390.09064 -390.09064 0.0030137355 0.0020489692 0.0024305619 0.0045616753 -390.09064 0 191100 -390.09064 -390.09064 4.1206698e-05 6.6409989e-05 7.2791592e-05 -1.5581487e-05 -390.09064 0 191200 -390.09064 -390.09064 1.4285977e-05 1.4234939e-05 1.4184687e-05 1.4438305e-05 -390.09064 0 191300 -390.09064 -390.09064 1.9896197e-09 2.454777e-08 -1.3018728e-08 -5.5601827e-09 -390.09064 0 191339 -390.09064 -390.09064 1.8592908e-09 -3.656591e-09 1.8031453e-09 7.431318e-09 -390.09064 0 Loop time of 1.12642 on 1 procs for 901 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.08392371 -390.090644845 -390.090644845 Force two-norm initial, final = 0.809992 1.04007e-11 Force max component initial, final = 0.732857 8.86982e-12 Final line search alpha, max atom move = 1 8.86982e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93557 | 0.93557 | 0.93557 | 0.0 | 83.06 Neigh | 0.07151 | 0.07151 | 0.07151 | 0.0 | 6.35 Comm | 0.023103 | 0.023103 | 0.023103 | 0.0 | 2.05 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.08 Other | | 0.09509 | | | 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: 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 = 76 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 : 191339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191339 -390.07271 -390.07271 268.62467 229.35659 31.923972 544.59346 -390.07271 0 191400 -390.07766 -390.07766 76.091233 114.51687 55.65763 58.099197 -390.07766 0 191500 -390.07787 -390.07787 -2.9130026 -3.8909563 -2.5001916 -2.3478598 -390.07787 0 191600 -390.07787 -390.07787 -0.58515977 -0.090607486 -0.76582623 -0.8990456 -390.07787 0 191700 -390.07787 -390.07787 -0.043553656 0.37680473 0.032010896 -0.5394766 -390.07787 0 191800 -390.07787 -390.07787 -0.11447081 0.094329514 -0.42085445 -0.016887498 -390.07787 0 191900 -390.07787 -390.07787 0.02650877 0.038889963 0.10527221 -0.064635867 -390.07787 0 192000 -390.07787 -390.07787 -0.00088681331 0.0037433348 -0.001425462 -0.0049783127 -390.07787 0 192100 -390.07787 -390.07787 -3.278507e-06 1.0030795e-05 0.0001702569 -0.00019012322 -390.07787 0 192200 -390.07787 -390.07787 -7.0299104e-07 -4.0852e-07 -1.0407047e-06 -6.5974839e-07 -390.07787 0 192270 -390.07787 -390.07787 -2.9796635e-09 4.0543468e-09 -3.6211823e-09 -9.372155e-09 -390.07787 0 Loop time of 1.33887 on 1 procs for 931 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072708399 -390.077869649 -390.077869649 Force two-norm initial, final = 0.724405 1.37554e-11 Force max component initial, final = 0.650397 1.11941e-11 Final line search alpha, max atom move = 1 1.11941e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 87.99 Neigh | 0.032143 | 0.032143 | 0.032143 | 0.0 | 2.40 Comm | 0.02622 | 0.02622 | 0.02622 | 0.0 | 1.96 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1013 | | | 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: 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 = 72 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 : 192270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192270 -390.07192 -390.07192 187.9494 185.48458 -0.34987612 378.7135 -390.07192 0 192300 -390.07408 -390.07408 6.012038 8.7805479 8.2309526 1.0246135 -390.07408 0 192400 -390.07431 -390.07431 3.4655893 -6.1730323 16.102694 0.46710626 -390.07431 0 192500 -390.07432 -390.07432 -0.072038053 -0.30676033 -0.017397102 0.10804328 -390.07432 0 192600 -390.07432 -390.07432 0.031336807 0.043659549 -0.24021 0.29056087 -390.07432 0 192700 -390.07432 -390.07432 -0.12187671 -0.0066459825 -0.18490385 -0.17408028 -390.07432 0 192800 -390.07432 -390.07432 -0.012053252 -0.014136565 -0.012679403 -0.0093437882 -390.07432 0 192900 -390.07432 -390.07432 -0.0038550665 -0.0039792 -0.017238996 0.009652997 -390.07432 0 193000 -390.07432 -390.07432 0.00045803014 0.008559066 -0.0083116375 0.0011266619 -390.07432 0 193100 -390.07432 -390.07432 -3.5345357e-05 -3.978288e-05 -5.669647e-05 -9.5567205e-06 -390.07432 0 193200 -390.07432 -390.07432 7.4071217e-07 6.2061243e-07 8.0043053e-07 8.0109355e-07 -390.07432 0 193300 -390.07432 -390.07432 -2.6094789e-08 -3.7197516e-08 -3.3910224e-08 -7.1766257e-09 -390.07432 0 193400 -390.07432 -390.07432 1.2055531e-08 8.8609655e-09 1.3280296e-08 1.4025332e-08 -390.07432 0 193448 -390.07432 -390.07432 2.4470881e-09 -1.7079255e-10 4.8490976e-10 7.027147e-09 -390.07432 0 Loop time of 1.31596 on 1 procs for 1178 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071917567 -390.074318243 -390.074318243 Force two-norm initial, final = 0.515204 9.52974e-12 Force max component initial, final = 0.452585 8.39834e-12 Final line search alpha, max atom move = 1 8.39834e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1449 | 1.1449 | 1.1449 | 0.0 | 87.00 Neigh | 0.032477 | 0.032477 | 0.032477 | 0.0 | 2.47 Comm | 0.0333 | 0.0333 | 0.0333 | 0.0 | 2.53 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.10 Other | | 0.1037 | | | 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: 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 = 70 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 : 193448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193448 -390.07347 -390.07347 100.96371 127.12578 -24.259153 200.02449 -390.07347 0 193500 -390.07407 -390.07407 1.4906294 19.194897 -12.791759 -1.9312498 -390.07407 0 193600 -390.07411 -390.07411 0.31451854 -0.15083526 0.76049932 0.33389156 -390.07411 0 193700 -390.07411 -390.07411 0.1133404 -0.053878787 0.13149728 0.2624027 -390.07411 0 193800 -390.07411 -390.07411 0.00044411698 0.0024764336 0.0015038411 -0.0026479237 -390.07411 0 193900 -390.07411 -390.07411 -0.00074030898 -0.00083121922 -0.00096948992 -0.00042021779 -390.07411 0 194000 -390.07411 -390.07411 1.9012138e-05 1.1804519e-05 1.9347207e-05 2.5884687e-05 -390.07411 0 194100 -390.07411 -390.07411 -4.3833195e-07 1.0843973e-06 -7.9118342e-07 -1.6082097e-06 -390.07411 0 194200 -390.07411 -390.07411 -9.422112e-10 2.0411435e-08 -4.1472396e-08 1.8234328e-08 -390.07411 0 194300 -390.07411 -390.07411 2.5770194e-11 -8.3507745e-09 -2.4722987e-10 8.675315e-09 -390.07411 0 194370 -390.07411 -390.07411 -1.2979546e-09 -8.5515216e-10 -1.2193642e-09 -1.8193475e-09 -390.07411 0 Loop time of 1.26053 on 1 procs for 922 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073471984 -390.074105827 -390.074105827 Force two-norm initial, final = 0.28993 3.05397e-12 Force max component initial, final = 0.239145 2.17523e-12 Final line search alpha, max atom move = 1 2.17523e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 86.67 Neigh | 0.053189 | 0.053189 | 0.053189 | 0.0 | 4.22 Comm | 0.030066 | 0.030066 | 0.030066 | 0.0 | 2.39 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.08 Other | | 0.08355 | | | 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: 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 = 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 : 194370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194370 -390.07412 -390.07412 13.375174 56.173522 -43.82195 27.77395 -390.07412 0 194400 -390.07413 -390.07413 0.55110265 0.71376636 0.73369701 0.20584459 -390.07413 0 194500 -390.07413 -390.07413 -0.18281557 -0.1504326 -0.16375431 -0.23425982 -390.07413 0 194600 -390.07413 -390.07413 0.14889497 0.12307611 0.14260699 0.1810018 -390.07413 0 194668 -390.07413 -390.07413 0.010947623 0.022545942 0.016929817 -0.0066328886 -390.07413 0 Loop time of 0.323002 on 1 procs for 298 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074118555 -390.074129223 -390.074129223 Force two-norm initial, final = 0.0915301 3.72029e-05 Force max component initial, final = 0.0671748 2.696e-05 Final line search alpha, max atom move = 1 2.696e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28625 | 0.28625 | 0.28625 | 0.0 | 88.62 Neigh | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.32 Comm | 0.0080571 | 0.0080571 | 0.0080571 | 0.0 | 2.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.10 Other | | 0.02726 | | | 8.44 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: 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 = 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 : 194668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194668 -390.07371 -390.07371 -74.349868 -19.271996 -61.55652 -142.22109 -390.07371 0 194700 -390.07409 -390.07409 2.9551501 35.734071 -6.5370225 -20.331599 -390.07409 0 194800 -390.07413 -390.07413 -1.7205397 -4.0581103 -1.7580849 0.65457612 -390.07413 0 194900 -390.07413 -390.07413 -0.049727488 -0.08432575 -0.26188128 0.19702456 -390.07413 0 194999 -390.07413 -390.07413 -0.051655816 -0.044915289 -0.059662612 -0.050389548 -390.07413 0 Loop time of 0.707677 on 1 procs for 331 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07371499 -390.074127824 -390.074127824 Force two-norm initial, final = 0.192054 0.000123623 Force max component initial, final = 0.170078 7.13397e-05 Final line search alpha, max atom move = 1 7.13397e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58235 | 0.58235 | 0.58235 | 0.0 | 82.29 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 4.99 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 3.39 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.05 Other | | 0.0656 | | | 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: 15586 ave 15586 max 15586 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 = 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 : 194999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194999 -390.0749 -390.0749 -160.5707 -86.797866 -78.683721 -316.23051 -390.0749 0 195000 -390.07494 -390.07494 47.529044 93.979813 98.47507 -49.867752 -390.07494 0 195100 -390.07685 -390.07685 1.4578109 1.0303363 1.656272 1.6868243 -390.07685 0 195200 -390.07687 -390.07687 -0.75021528 -0.48614724 -0.81500559 -0.94949302 -390.07687 0 195300 -390.07687 -390.07687 -0.0031508021 -0.1370011 0.078317661 0.049231034 -390.07687 0 195400 -390.07687 -390.07687 -0.030614942 -0.028991467 -0.030397516 -0.032455843 -390.07687 0 195438 -390.07687 -390.07687 -0.0039229628 -0.0024534316 -0.0040826772 -0.0052327797 -390.07687 0 Loop time of 0.864404 on 1 procs for 439 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074899024 -390.076865874 -390.076865874 Force two-norm initial, final = 0.413655 8.48354e-06 Force max component initial, final = 0.378104 6.25629e-06 Final line search alpha, max atom move = 1 6.25629e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67006 | 0.67006 | 0.67006 | 0.0 | 77.52 Neigh | 0.1047 | 0.1047 | 0.1047 | 0.0 | 12.11 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 3.27 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.016076 | 0.016076 | 0.016076 | 0.0 | 1.86 Other | | 0.04523 | | | 5.23 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 84 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 : 195438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195438 -390.08372 -390.08372 -253.08975 -156.66811 -103.6429 -498.95824 -390.08372 0 195500 -390.08826 -390.08826 -41.114647 -76.62391 16.745331 -63.465361 -390.08826 0 195600 -390.08858 -390.08858 5.4214176 6.6452704 5.5200913 4.0988913 -390.08858 0 195700 -390.08859 -390.08859 1.1387769 0.0047013346 2.1211639 1.2904656 -390.08859 0 195800 -390.08859 -390.08859 -0.05840355 -0.14655617 0.077423241 -0.10607772 -390.08859 0 195900 -390.08859 -390.08859 -0.26915894 -0.30907829 -0.42628904 -0.072109494 -390.08859 0 196000 -390.08859 -390.08859 0.018722971 0.025386628 -0.0054164358 0.03619872 -390.08859 0 196100 -390.08859 -390.08859 0.11285955 -0.037976361 0.18101361 0.19554142 -390.08859 0 196200 -390.08859 -390.08859 0.0030445361 0.0014607277 -0.0035487772 0.011221658 -390.08859 0 196300 -390.08859 -390.08859 0.0024176085 5.4482278e-05 0.00067469514 0.0065236481 -390.08859 0 196400 -390.08859 -390.08859 -0.00012264105 -0.0001316907 -2.5446331e-05 -0.00021078611 -390.08859 0 196500 -390.08859 -390.08859 7.0658127e-05 6.6078169e-05 7.9784275e-05 6.6111937e-05 -390.08859 0 196600 -390.08859 -390.08859 -2.4190471e-08 -2.6507861e-08 -3.5360819e-08 -1.0702733e-08 -390.08859 0 196602 -390.08859 -390.08859 7.2737329e-08 8.8091239e-08 7.916073e-08 5.0960018e-08 -390.08859 0 Loop time of 1.88039 on 1 procs for 1164 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.083720749 -390.088586304 -390.088586304 Force two-norm initial, final = 0.652607 1.54492e-10 Force max component initial, final = 0.59634 1.05223e-10 Final line search alpha, max atom move = 1 1.05223e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 86.16 Neigh | 0.047812 | 0.047812 | 0.047812 | 0.0 | 2.54 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 2.44 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.07 Other | | 0.165 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 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 : 196602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196602 -390.10865 -390.10865 -327.40267 -211.04285 -127.55785 -643.60732 -390.10865 0 196700 -390.1161 -390.1161 -0.42223325 -23.992627 15.698122 7.027805 -390.1161 0 196800 -390.11618 -390.11618 -8.9959574 -21.448513 1.1567406 -6.6961004 -390.11618 0 196900 -390.11619 -390.11619 -0.33176344 -0.2872939 -0.40270282 -0.30529361 -390.11619 0 197000 -390.11619 -390.11619 -0.16740291 -0.31210475 0.011752875 -0.20185687 -390.11619 0 197100 -390.11619 -390.11619 -0.047372829 -0.014109333 -0.026774804 -0.10123435 -390.11619 0 197200 -390.11619 -390.11619 -0.0016721808 -0.003811705 -0.00057443462 -0.0006304027 -390.11619 0 197300 -390.11619 -390.11619 -0.00086618127 -0.0013383783 0.00030654321 -0.0015667087 -390.11619 0 197400 -390.11619 -390.11619 -6.2266121e-10 -6.6729461e-08 -3.6761683e-10 6.5229094e-08 -390.11619 0 197500 -390.11619 -390.11619 4.4687295e-09 -1.8622315e-09 1.080864e-08 4.4597795e-09 -390.11619 0 197563 -390.11619 -390.11619 5.1651445e-09 9.2297426e-09 1.1595072e-08 -5.3293809e-09 -390.11619 0 Loop time of 1.48708 on 1 procs for 961 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.10864899 -390.116187112 -390.116187112 Force two-norm initial, final = 0.8433 1.94711e-11 Force max component initial, final = 0.768709 1.38382e-11 Final line search alpha, max atom move = 1 1.38382e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 80.23 Neigh | 0.080705 | 0.080705 | 0.080705 | 0.0 | 5.43 Comm | 0.061211 | 0.061211 | 0.061211 | 0.0 | 4.12 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.07 Other | | 0.1508 | | | 10.14 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197563 -390.15343 -390.15343 -355.77067 -227.02373 -135.10436 -705.18391 -390.15343 0 197600 -390.16035 -390.16035 56.737958 66.574828 34.990757 68.648288 -390.16035 0 197700 -390.16112 -390.16112 16.360475 20.198559 5.8700716 23.012794 -390.16112 0 197800 -390.16114 -390.16114 -1.3327683 -1.966925 -0.58882317 -1.4425569 -390.16114 0 197900 -390.16114 -390.16114 -0.16725426 -0.39480534 -0.047617318 -0.059340121 -390.16114 0 198000 -390.16114 -390.16114 -0.088858787 -0.074936239 -0.21700969 0.025369568 -390.16114 0 198100 -390.16114 -390.16114 -0.0030025366 0.0080037192 -0.0045010644 -0.012510265 -390.16114 0 198200 -390.16114 -390.16114 0.00022864287 0.0013320406 -0.00030398182 -0.00034213022 -390.16114 0 198300 -390.16114 -390.16114 -0.0017673689 -0.0021600283 -0.0037319481 0.00058986979 -390.16114 0 198400 -390.16114 -390.16114 -3.6120496e-06 -3.0523687e-06 -4.3532572e-06 -3.4305231e-06 -390.16114 0 198500 -390.16114 -390.16114 -1.0811479e-08 -1.763499e-08 -1.4377493e-08 -4.2195355e-10 -390.16114 0 198600 -390.16114 -390.16114 -3.2226636e-09 -1.3989084e-08 3.6389439e-09 6.8214873e-10 -390.16114 0 198632 -390.16114 -390.16114 -5.170946e-10 -4.9697777e-10 -4.2929942e-10 -6.2500661e-10 -390.16114 0 Loop time of 1.91306 on 1 procs for 1069 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.153433905 -390.16113909 -390.16113909 Force two-norm initial, final = 0.921711 1.39108e-12 Force max component initial, final = 0.841585 7.45808e-13 Final line search alpha, max atom move = 1 7.45808e-13 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6348 | 1.6348 | 1.6348 | 0.0 | 85.45 Neigh | 0.056314 | 0.056314 | 0.056314 | 0.0 | 2.94 Comm | 0.075598 | 0.075598 | 0.075598 | 0.0 | 3.95 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1451 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 99 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 : 198632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198632 -390.21219 -390.21219 -332.37008 -207.1261 -117.78122 -672.20293 -390.21219 0 198700 -390.21794 -390.21794 -10.134797 -10.244625 1.5739918 -21.733759 -390.21794 0 198800 -390.21813 -390.21813 -0.058772657 -0.47318508 -0.52786417 0.82473128 -390.21813 0 198900 -390.21813 -390.21813 0.009422526 0.47712191 -0.32354406 -0.12531027 -390.21813 0 199000 -390.21813 -390.21813 -0.011705356 -0.028973486 -0.055147869 0.049005287 -390.21813 0 199100 -390.21813 -390.21813 0.034014145 0.025617784 0.065187265 0.011237385 -390.21813 0 199200 -390.21813 -390.21813 -8.0261473e-06 -4.9642264e-05 0.00011461447 -8.9050651e-05 -390.21813 0 199300 -390.21813 -390.21813 0.00031128839 2.0803172e-05 0.00037462965 0.00053843236 -390.21813 0 199400 -390.21813 -390.21813 -4.8359274e-08 -1.0162974e-08 -3.36972e-08 -1.0121765e-07 -390.21813 0 199500 -390.21813 -390.21813 3.1552727e-10 2.714102e-09 2.1911423e-09 -3.9586624e-09 -390.21813 0 199600 -390.21813 -390.21813 -1.3441597e-09 1.7967144e-09 1.9141105e-10 -6.0206045e-09 -390.21813 0 199700 -390.21813 -390.21813 -1.4654931e-10 4.1823911e-10 -7.7851479e-11 -7.8003556e-10 -390.21813 0 199712 -390.21813 -390.21813 -1.3797677e-09 -2.0766578e-09 -2.5808025e-09 5.1815727e-10 -390.21813 0 Loop time of 1.85613 on 1 procs for 1080 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.212189082 -390.218127007 -390.218127007 Force two-norm initial, final = 0.873746 4.20863e-12 Force max component initial, final = 0.801639 3.07604e-12 Final line search alpha, max atom move = 1 3.07604e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5425 | 1.5425 | 1.5425 | 0.0 | 83.10 Neigh | 0.04116 | 0.04116 | 0.04116 | 0.0 | 2.22 Comm | 0.070409 | 0.070409 | 0.070409 | 0.0 | 3.79 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.2008 | | | 10.82 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 91 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 : 199712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199712 -390.2753 -390.2753 -272.90808 -160.50108 -81.804123 -576.41903 -390.2753 0 199800 -390.27931 -390.27931 -25.666628 -9.759369 -45.315721 -21.924792 -390.27931 0 199900 -390.27937 -390.27937 0.89212635 0.037345305 0.53211077 2.106923 -390.27937 0 200000 -390.27937 -390.27937 0.47181078 0.23042394 0.8693457 0.31566271 -390.27937 0 200100 -390.27937 -390.27937 -0.54170576 -0.21649953 -0.35533367 -1.0532841 -390.27937 0 200200 -390.27937 -390.27937 -0.065994883 0.0025628566 -0.10683604 -0.093711464 -390.27937 0 200300 -390.27937 -390.27937 -0.080032359 -0.071372648 -0.22407089 0.055346463 -390.27937 0 200400 -390.27937 -390.27937 -0.040409258 -0.0075910653 -0.054123171 -0.059513539 -390.27937 0 200500 -390.27937 -390.27937 -0.017043968 -0.020179488 -0.032638106 0.0016856914 -390.27937 0 200600 -390.27937 -390.27937 4.7308938e-06 3.3097411e-05 3.9341759e-05 -5.8246488e-05 -390.27937 0 200700 -390.27937 -390.27937 -2.541972e-06 7.4439057e-06 -1.4470284e-05 -5.9953715e-07 -390.27937 0 200800 -390.27937 -390.27937 3.0181935e-07 3.485772e-07 8.9610304e-08 4.6727055e-07 -390.27937 0 200831 -390.27937 -390.27937 -4.6056291e-08 -7.5659247e-09 -7.6918906e-08 -5.3684043e-08 -390.27937 0 Loop time of 1.73434 on 1 procs for 1119 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275304926 -390.279373297 -390.279373297 Force two-norm initial, final = 0.74156 1.1488e-10 Force max component initial, final = 0.687021 9.16383e-11 Final line search alpha, max atom move = 1 9.16383e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 82.65 Neigh | 0.082265 | 0.082265 | 0.082265 | 0.0 | 4.74 Comm | 0.05325 | 0.05325 | 0.05325 | 0.0 | 3.07 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.017284 | 0.017284 | 0.017284 | 0.0 | 1.00 Other | | 0.1479 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 72 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 : 200831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200831 -390.33632 -390.33632 -209.91217 -89.458924 -50.366092 -489.91148 -390.33632 0 200900 -390.33936 -390.33936 -3.6131554 -4.7216239 -4.1644131 -1.9534292 -390.33936 0 201000 -390.33939 -390.33939 -4.0941956 -1.0183966 -4.3189046 -6.9452855 -390.33939 0 201100 -390.33939 -390.33939 -1.8407911 -2.8886809 -0.96491927 -1.6687731 -390.33939 0 201200 -390.33939 -390.33939 -0.56776303 -0.53965106 0.57679414 -1.7404322 -390.33939 0 201300 -390.33939 -390.33939 0.36766979 0.0010590805 0.58149594 0.52045435 -390.33939 0 201400 -390.33939 -390.33939 0.056807462 0.098799759 0.09463092 -0.023008293 -390.33939 0 201500 -390.33939 -390.33939 0.14474563 0.10949442 0.41520065 -0.090458189 -390.33939 0 201600 -390.33939 -390.33939 -0.043569105 -0.063533368 -0.047398938 -0.019775007 -390.33939 0 201700 -390.33939 -390.33939 -0.0037391899 -0.011950326 -0.0073390997 0.008071856 -390.33939 0 201800 -390.33939 -390.33939 -0.00022909671 0.0056558704 0.00089006237 -0.0072332229 -390.33939 0 201855 -390.33939 -390.33939 -0.0071623624 -0.006876977 -0.0066981303 -0.0079119799 -390.33939 0 Loop time of 1.265 on 1 procs for 1024 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336323563 -390.339391445 -390.339391445 Force two-norm initial, final = 0.616853 1.61228e-05 Force max component initial, final = 0.583672 9.42665e-06 Final line search alpha, max atom move = 1 9.42665e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.081 | 1.081 | 1.081 | 0.0 | 85.46 Neigh | 0.045855 | 0.045855 | 0.045855 | 0.0 | 3.62 Comm | 0.033129 | 0.033129 | 0.033129 | 0.0 | 2.62 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.11 Other | | 0.1035 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 86 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 : 201855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201855 -390.39372 -390.39372 -177.56951 -0.85489836 -44.557731 -487.29591 -390.39372 0 201900 -390.39719 -390.39719 54.525462 92.492514 53.550791 17.533079 -390.39719 0 202000 -390.39741 -390.39741 0.61055518 13.348477 -11.087164 -0.42964739 -390.39741 0 202100 -390.39743 -390.39743 -0.035429123 -0.16255739 0.057384784 -0.0011147604 -390.39743 0 202200 -390.39743 -390.39743 -0.02023919 0.011470087 -0.014440846 -0.057746812 -390.39743 0 202300 -390.39743 -390.39743 -0.058224992 -0.137314 -0.026363155 -0.010997819 -390.39743 0 202400 -390.39743 -390.39743 -0.0030781101 -0.0030930544 -0.0028049808 -0.0033362952 -390.39743 0 202500 -390.39743 -390.39743 -0.0016207576 -0.00081241904 -0.0028450103 -0.0012048435 -390.39743 0 202600 -390.39743 -390.39743 -5.8670621e-06 -0.0003928467 0.00034373597 3.1509539e-05 -390.39743 0 202614 -390.39743 -390.39743 -1.5177571e-06 3.2383572e-05 -6.7596937e-05 3.0660094e-05 -390.39743 0 Loop time of 1.19604 on 1 procs for 759 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.393717 -390.397428662 -390.397428662 Force two-norm initial, final = 0.604919 9.79381e-08 Force max component initial, final = 0.580372 8.04806e-08 Final line search alpha, max atom move = 1 8.04806e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98389 | 0.98389 | 0.98389 | 0.0 | 82.26 Neigh | 0.041973 | 0.041973 | 0.041973 | 0.0 | 3.51 Comm | 0.041862 | 0.041862 | 0.041862 | 0.0 | 3.50 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.08 Other | | 0.1272 | | | 10.64 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 82 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 : 202614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202614 -390.4538 -390.4538 -223.55342 -23.495735 -56.576209 -590.58832 -390.4538 0 202700 -390.45948 -390.45948 4.6688259 10.502971 -34.642918 38.146425 -390.45948 0 202800 -390.45967 -390.45967 1.9949156 -8.6426853 -5.1864874 19.813919 -390.45967 0 202900 -390.45968 -390.45968 -3.1535514 -2.2443336 -3.2800084 -3.9363122 -390.45968 0 203000 -390.45968 -390.45968 0.026333705 0.10931221 -0.26400179 0.23369069 -390.45968 0 203100 -390.45968 -390.45968 -0.05279086 -0.070720989 -0.11198024 0.024328644 -390.45968 0 203200 -390.45968 -390.45968 0.10923922 0.14248325 0.18027113 0.0049632739 -390.45968 0 203300 -390.45968 -390.45968 -0.007850653 -0.010878433 -0.004991151 -0.0076823753 -390.45968 0 203400 -390.45968 -390.45968 -7.0448562e-05 -0.00013544141 -0.00024934108 0.00017343681 -390.45968 0 203500 -390.45968 -390.45968 -3.0910782e-08 -4.3140036e-07 2.4897789e-07 8.9690116e-08 -390.45968 0 203600 -390.45968 -390.45968 -3.5028354e-09 -2.3826888e-08 6.748338e-09 6.5700439e-09 -390.45968 0 203650 -390.45968 -390.45968 1.4244568e-08 4.0460881e-09 3.5880384e-08 2.8072305e-09 -390.45968 0 Loop time of 2.11015 on 1 procs for 1036 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453800726 -390.45967764 -390.45967764 Force two-norm initial, final = 0.734547 4.45017e-11 Force max component initial, final = 0.703162 4.26995e-11 Final line search alpha, max atom move = 1 4.26995e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7201 | 1.7201 | 1.7201 | 0.0 | 81.51 Neigh | 0.17435 | 0.17435 | 0.17435 | 0.0 | 8.26 Comm | 0.041162 | 0.041162 | 0.041162 | 0.0 | 1.95 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.06 Other | | 0.1731 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 309 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203650 -390.52105 -390.52105 -221.37571 -65.084365 -41.517973 -557.52478 -390.52105 0 203700 -390.52574 -390.52574 -12.600851 -15.493917 -9.4710277 -12.837608 -390.52574 0 203800 -390.52595 -390.52595 -12.653374 -11.517439 -18.840391 -7.6022924 -390.52595 0 203900 -390.52596 -390.52596 0.27023459 0.080117444 0.27558916 0.45499715 -390.52596 0 204000 -390.52596 -390.52596 -0.00075354552 0.00025161678 -0.0029238433 0.00041158999 -390.52596 0 204100 -390.52596 -390.52596 0.00023478004 0.0087302693 -0.0090264968 0.0010005676 -390.52596 0 204200 -390.52596 -390.52596 0.00094201219 0.0010066607 0.00074886814 0.0010705078 -390.52596 0 204300 -390.52596 -390.52596 -1.3959925e-05 6.6830875e-05 -1.7154829e-05 -9.1555821e-05 -390.52596 0 204400 -390.52596 -390.52596 1.7399409e-07 8.1097576e-06 -2.1850218e-06 -5.4027535e-06 -390.52596 0 204491 -390.52596 -390.52596 2.8038752e-09 1.7584136e-09 9.1762547e-09 -2.5230428e-09 -390.52596 0 Loop time of 1.47572 on 1 procs for 841 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521052311 -390.525956229 -390.525956229 Force two-norm initial, final = 0.695828 1.4265e-11 Force max component initial, final = 0.663515 1.09157e-11 Final line search alpha, max atom move = 1 1.09157e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 79.19 Neigh | 0.11839 | 0.11839 | 0.11839 | 0.0 | 8.02 Comm | 0.060722 | 0.060722 | 0.060722 | 0.0 | 4.11 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.07 Other | | 0.1268 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 120 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204491 -390.58623 -390.58623 -231.46646 -104.64163 -57.785834 -531.97193 -390.58623 0 204500 -390.58932 -390.58932 78.413824 -43.415071 -69.557234 348.21378 -390.58932 0 204600 -390.59082 -390.59082 1.7452943 5.5707382 -4.2050934 3.8702381 -390.59082 0 204700 -390.59084 -390.59084 -0.64962582 -0.028059938 -0.67603624 -1.2447813 -390.59084 0 204800 -390.59084 -390.59084 -0.35358822 -0.72165176 0.27153324 -0.61064614 -390.59084 0 204900 -390.59084 -390.59084 -0.12966692 -0.098154032 -0.10687625 -0.18397049 -390.59084 0 205000 -390.59084 -390.59084 -0.076040421 -0.098655986 -0.080185551 -0.049279725 -390.59084 0 205100 -390.59084 -390.59084 -0.089501713 -0.18795583 -0.040754271 -0.039795036 -390.59084 0 205200 -390.59084 -390.59084 -0.069880555 -0.07279903 -0.047093882 -0.089748752 -390.59084 0 205300 -390.59084 -390.59084 -0.0081238481 -0.026924018 0.0023693529 0.00018312056 -390.59084 0 205400 -390.59084 -390.59084 -0.0027183874 0.003096288 -0.0063729496 -0.0048785006 -390.59084 0 205500 -390.59084 -390.59084 -0.0086963102 -0.011112402 -0.0063410524 -0.0086354762 -390.59084 0 205504 -390.59084 -390.59084 -0.0018451725 -0.0016911766 -0.0016597417 -0.0021845991 -390.59084 0 Loop time of 1.34156 on 1 procs for 1013 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.586231995 -390.590837376 -390.590837376 Force two-norm initial, final = 0.672264 9.11254e-06 Force max component initial, final = 0.632863 2.59932e-06 Final line search alpha, max atom move = 1 2.59932e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 86.19 Neigh | 0.042552 | 0.042552 | 0.042552 | 0.0 | 3.17 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 2.34 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.09 Other | | 0.1099 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 80 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 : 205504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205504 -390.64566 -390.64566 -231.90127 -117.78825 -75.686965 -502.22858 -390.64566 0 205600 -390.64942 -390.64942 21.953781 6.3004735 33.357742 26.203126 -390.64942 0 205700 -390.64944 -390.64944 1.3436112 1.9049585 -2.4714808 4.5973558 -390.64944 0 205800 -390.64944 -390.64944 0.66538269 1.7162286 -0.28529979 0.56521928 -390.64944 0 205900 -390.64944 -390.64944 -0.03569946 0.060802445 0.060202104 -0.22810293 -390.64944 0 206000 -390.64944 -390.64944 0.0070718548 -0.014984236 -0.0067771445 0.042976945 -390.64944 0 206100 -390.64944 -390.64944 0.018177101 0.024716888 0.01395619 0.015858227 -390.64944 0 206200 -390.64944 -390.64944 0.0034594758 0.00321152 0.014484353 -0.0073174454 -390.64944 0 206300 -390.64944 -390.64944 -0.00027465267 -0.00032726048 -0.00033481239 -0.00016188513 -390.64944 0 206400 -390.64944 -390.64944 2.4158814e-05 2.8411385e-05 2.7911041e-05 1.6154016e-05 -390.64944 0 206500 -390.64944 -390.64944 -2.383065e-07 -3.2008918e-07 -3.3210507e-07 -6.2725248e-08 -390.64944 0 206600 -390.64944 -390.64944 7.7675982e-11 -3.0304751e-09 1.9183557e-09 1.3451473e-09 -390.64944 0 206632 -390.64944 -390.64944 -6.6796819e-10 1.5093926e-09 -3.8477023e-09 3.3440517e-10 -390.64944 0 Loop time of 1.61003 on 1 procs for 1128 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.645661755 -390.64944388 -390.64944388 Force two-norm initial, final = 0.64057 5.69256e-12 Force max component initial, final = 0.597233 4.5736e-12 Final line search alpha, max atom move = 1 4.5736e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3627 | 1.3627 | 1.3627 | 0.0 | 84.64 Neigh | 0.053574 | 0.053574 | 0.053574 | 0.0 | 3.33 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 2.90 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.08 Other | | 0.1455 | | | 9.04 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 48 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 : 206632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206632 -390.69122 -390.69122 -167.34955 -106.50724 -34.998978 -360.54242 -390.69122 0 206700 -390.69277 -390.69277 -5.224796 -20.552994 11.303084 -6.4244774 -390.69277 0 206800 -390.6928 -390.6928 -2.1496584 -2.6418942 -2.0360804 -1.7710007 -390.6928 0 206900 -390.6928 -390.6928 -4.6998661 -7.1561877 -3.1737062 -3.7697044 -390.6928 0 207000 -390.69281 -390.69281 3.4218861 2.6195338 3.97986 3.6662644 -390.69281 0 207100 -390.69281 -390.69281 -0.20082831 -0.13517179 -0.2302068 -0.23710636 -390.69281 0 207200 -390.69281 -390.69281 -0.043966003 0.11586427 -0.098334845 -0.14942743 -390.69281 0 207300 -390.69281 -390.69281 -0.0093431919 -0.0073836346 -0.023704618 0.003058677 -390.69281 0 207400 -390.69281 -390.69281 0.00010684539 0.00034231299 -8.1546263e-05 5.9769432e-05 -390.69281 0 207403 -390.69281 -390.69281 0.00019066522 0.00014380143 6.8345262e-05 0.00035984898 -390.69281 0 Loop time of 1.07155 on 1 procs for 771 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.691220573 -390.692809057 -390.692809057 Force two-norm initial, final = 0.460999 4.69514e-07 Force max component initial, final = 0.428583 4.27815e-07 Final line search alpha, max atom move = 1 4.27815e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90492 | 0.90492 | 0.90492 | 0.0 | 84.45 Neigh | 0.03051 | 0.03051 | 0.03051 | 0.0 | 2.85 Comm | 0.025091 | 0.025091 | 0.025091 | 0.0 | 2.34 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.09 Other | | 0.1099 | | | 10.26 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 207403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207403 -390.71449 -390.71449 -100.86151 -112.02273 7.9410844 -198.50289 -390.71449 0 207500 -390.71486 -390.71486 -0.20648602 -0.17353425 1.1314213 -1.5773451 -390.71486 0 207600 -390.71486 -390.71486 -0.30561727 -0.49660904 -0.49473085 0.07448809 -390.71486 0 207700 -390.71486 -390.71486 -0.43881606 -0.45416099 -0.31763202 -0.54465518 -390.71486 0 207800 -390.71486 -390.71486 0.0030524114 0.0025343009 0.0026654721 0.0039574612 -390.71486 0 207833 -390.71486 -390.71486 -0.0032118071 0.0021992562 -0.010597332 -0.0012373452 -390.71486 0 Loop time of 0.639348 on 1 procs for 430 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.714490823 -390.714862822 -390.714862822 Force two-norm initial, final = 0.275305 1.39519e-05 Force max component initial, final = 0.235906 1.2591e-05 Final line search alpha, max atom move = 1 1.2591e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52354 | 0.52354 | 0.52354 | 0.0 | 81.89 Neigh | 0.024475 | 0.024475 | 0.024475 | 0.0 | 3.83 Comm | 0.029609 | 0.029609 | 0.029609 | 0.0 | 4.63 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.09 Other | | 0.06103 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 207833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207833 -390.71442 -390.71442 -10.58184 -51.426712 40.414241 -20.733048 -390.71442 0 207900 -390.71443 -390.71443 1.5653014 0.51409441 1.6679823 2.5138275 -390.71443 0 208000 -390.71443 -390.71443 0.11850868 0.22025128 0.16317282 -0.027898078 -390.71443 0 208100 -390.71443 -390.71443 0.0048369402 0.0043645967 0.0017568492 0.0083893747 -390.71443 0 208200 -390.71443 -390.71443 -0.0010297749 -0.0010666809 -0.001077487 -0.00094515676 -390.71443 0 208248 -390.71443 -390.71443 0.00022567081 0.00020604635 6.3736537e-05 0.00040722955 -390.71443 0 Loop time of 0.727723 on 1 procs for 415 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.714418452 -390.714425906 -390.714425906 Force two-norm initial, final = 0.0817713 5.95159e-07 Force max component initial, final = 0.0611086 4.839e-07 Final line search alpha, max atom move = 1 4.839e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60865 | 0.60865 | 0.60865 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010796 | 0.010796 | 0.010796 | 0.0 | 1.48 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.1077 | | | 14.80 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 208248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208248 -390.68215 -390.68215 122.71764 51.462519 64.095455 252.59494 -390.68215 0 208300 -390.68273 -390.68273 -5.0943319 -5.9476727 -5.1729756 -4.1623473 -390.68273 0 208400 -390.68276 -390.68276 0.04526654 0.10277868 0.026623088 0.0063978512 -390.68276 0 208500 -390.68276 -390.68276 0.027685982 0.11901291 0.11317309 -0.14912806 -390.68276 0 208600 -390.68276 -390.68276 0.050874267 0.057461158 0.015366453 0.07979519 -390.68276 0 208700 -390.68276 -390.68276 0.004510394 0.057521106 -0.014742281 -0.029247643 -390.68276 0 208800 -390.68276 -390.68276 0.00055048529 -0.00013794646 0.0012465784 0.00054282387 -390.68276 0 208900 -390.68276 -390.68276 5.7639213e-06 1.7658585e-06 3.7696576e-05 -2.2170671e-05 -390.68276 0 209000 -390.68276 -390.68276 -1.8792492e-07 9.2721144e-06 -1.0992686e-05 1.1567966e-06 -390.68276 0 209100 -390.68276 -390.68276 1.7001406e-09 1.9136323e-09 2.0711754e-09 1.115614e-09 -390.68276 0 209121 -390.68276 -390.68276 2.0456346e-10 2.3217795e-10 2.01868e-10 1.7964442e-10 -390.68276 0 Loop time of 1.20837 on 1 procs for 873 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.682146259 -390.68275823 -390.68275823 Force two-norm initial, final = 0.322457 1.38134e-12 Force max component initial, final = 0.300146 3.46696e-13 Final line search alpha, max atom move = 1 3.46696e-13 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98705 | 0.98705 | 0.98705 | 0.0 | 81.68 Neigh | 0.038177 | 0.038177 | 0.038177 | 0.0 | 3.16 Comm | 0.086943 | 0.086943 | 0.086943 | 0.0 | 7.20 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.09513 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 209121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209121 -390.65663 -390.65663 75.101304 14.873426 51.509254 158.92123 -390.65663 0 209200 -390.65699 -390.65699 -1.3157833 -0.029409991 -3.2407305 -0.6772095 -390.65699 0 209300 -390.65699 -390.65699 0.077609092 -0.93775442 -0.29124469 1.4618264 -390.65699 0 209400 -390.65699 -390.65699 -0.81909352 -1.2517976 -0.20622127 -0.99926166 -390.65699 0 209500 -390.65699 -390.65699 0.3117221 0.18664975 0.16151204 0.58700452 -390.65699 0 209600 -390.65699 -390.65699 0.0008017556 0.015718435 0.0040029991 -0.017316167 -390.65699 0 209700 -390.65699 -390.65699 2.7481475e-05 7.7626163e-05 2.3714922e-06 2.4467681e-06 -390.65699 0 209732 -390.65699 -390.65699 0.00019667403 0.00020184738 7.6322881e-05 0.00031185184 -390.65699 0 Loop time of 1.18781 on 1 procs for 611 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.656633399 -390.656990822 -390.656990822 Force two-norm initial, final = 0.207274 4.64884e-07 Force max component initial, final = 0.188868 3.70598e-07 Final line search alpha, max atom move = 1 3.70598e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97337 | 0.97337 | 0.97337 | 0.0 | 81.95 Neigh | 0.040615 | 0.040615 | 0.040615 | 0.0 | 3.42 Comm | 0.047075 | 0.047075 | 0.047075 | 0.0 | 3.96 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.06 Other | | 0.1259 | | | 10.60 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 60 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 : 209732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209732 -390.61643 -390.61643 135.87922 46.108527 53.078666 308.45048 -390.61643 0 209800 -390.61756 -390.61756 -7.2065055 -2.4187775 -14.037367 -5.1633718 -390.61756 0 209900 -390.61759 -390.61759 0.77439673 0.5838009 -0.0469382 1.7863275 -390.61759 0 210000 -390.61759 -390.61759 0.46851027 1.1597131 0.043021418 0.20279629 -390.61759 0 210100 -390.61759 -390.61759 -0.62984746 -0.83653667 -0.50680435 -0.54620137 -390.61759 0 210200 -390.61759 -390.61759 -0.13320003 0.14238594 -0.4370822 -0.10490382 -390.61759 0 210300 -390.61759 -390.61759 -0.035880092 -0.077341998 -0.013675028 -0.016623249 -390.61759 0 210400 -390.61759 -390.61759 -0.024757962 -0.0078195836 -0.07202355 0.0055692472 -390.61759 0 210462 -390.61759 -390.61759 0.030692739 0.030472743 0.033663427 0.027942049 -390.61759 0 Loop time of 0.987285 on 1 procs for 730 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.616429584 -390.617590968 -390.617590968 Force two-norm initial, final = 0.387747 6.38764e-05 Force max component initial, final = 0.366611 4.0022e-05 Final line search alpha, max atom move = 1 4.0022e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84863 | 0.84863 | 0.84863 | 0.0 | 85.96 Neigh | 0.026038 | 0.026038 | 0.026038 | 0.0 | 2.64 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 2.30 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.09 Other | | 0.08888 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 210462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210462 -390.57374 -390.57374 195.4801 98.223021 49.012529 439.20474 -390.57374 0 210500 -390.576 -390.576 11.753069 -3.399899 4.4823601 34.176745 -390.576 0 210600 -390.57623 -390.57623 -14.655152 -10.804541 -13.619664 -19.54125 -390.57623 0 210700 -390.57624 -390.57624 0.38238097 0.48635083 0.54257168 0.1182204 -390.57624 0 210800 -390.57624 -390.57624 -0.0011242319 0.06734577 -0.014101902 -0.056616563 -390.57624 0 210900 -390.57624 -390.57624 0.00050843625 -0.0055190662 0.0035892779 0.003455097 -390.57624 0 211000 -390.57624 -390.57624 0.00010203403 0.00040914831 -0.00026789127 0.00016484506 -390.57624 0 211100 -390.57624 -390.57624 1.721956e-05 1.3197265e-05 2.1326181e-05 1.7135234e-05 -390.57624 0 211200 -390.57624 -390.57624 9.2101509e-08 8.3179326e-10 1.6522619e-07 1.1024654e-07 -390.57624 0 211300 -390.57624 -390.57624 -2.8226372e-10 -6.8942759e-10 -2.490207e-09 2.3328434e-09 -390.57624 0 211359 -390.57624 -390.57624 -5.184395e-09 -9.8692528e-11 -4.0488192e-09 -1.1405673e-08 -390.57624 0 Loop time of 1.42863 on 1 procs for 897 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573738968 -390.576241126 -390.576241126 Force two-norm initial, final = 0.553657 1.44952e-11 Force max component initial, final = 0.522122 1.35572e-11 Final line search alpha, max atom move = 1 1.35572e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 84.13 Neigh | 0.045501 | 0.045501 | 0.045501 | 0.0 | 3.18 Comm | 0.048946 | 0.048946 | 0.048946 | 0.0 | 3.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.08 Other | | 0.131 | | | 9.17 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 93 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 : 211359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211359 -390.54207 -390.54207 191.37139 113.94023 37.981862 422.19208 -390.54207 0 211400 -390.54411 -390.54411 29.931715 4.8083855 69.204128 15.78263 -390.54411 0 211500 -390.54426 -390.54426 -1.9409648 -2.5699518 -1.8854375 -1.3675052 -390.54426 0 211600 -390.54426 -390.54426 1.3342367 2.9855836 0.20487722 0.81224922 -390.54426 0 211700 -390.54426 -390.54426 0.078899145 0.12484305 0.038144455 0.073709929 -390.54426 0 211800 -390.54426 -390.54426 -0.0041673208 -0.0096404025 -0.017679537 0.014817978 -390.54426 0 211900 -390.54426 -390.54426 -0.00040307783 -0.00020411104 -0.00034354544 -0.00066157701 -390.54426 0 212000 -390.54426 -390.54426 -1.2348297e-06 -5.481621e-06 -3.1551684e-06 4.9323003e-06 -390.54426 0 212100 -390.54426 -390.54426 1.1897155e-07 1.0316752e-07 8.9867773e-08 1.6387937e-07 -390.54426 0 212144 -390.54426 -390.54426 -1.0149316e-09 3.7483372e-09 -1.4764804e-09 -5.3166514e-09 -390.54426 0 Loop time of 1.23148 on 1 procs for 785 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542066896 -390.544263267 -390.544263267 Force two-norm initial, final = 0.536098 1.54182e-11 Force max component initial, final = 0.50206 6.32186e-12 Final line search alpha, max atom move = 1 6.32186e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 81.46 Neigh | 0.073517 | 0.073517 | 0.073517 | 0.0 | 5.97 Comm | 0.025944 | 0.025944 | 0.025944 | 0.0 | 2.11 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.08 Other | | 0.1276 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 212144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212144 -390.51792 -390.51792 5.9718539 -96.385737 21.070762 93.230536 -390.51792 0 212200 -390.51797 -390.51797 -0.34747747 -0.27069649 -0.13300023 -0.63873569 -390.51797 0 212300 -390.51797 -390.51797 0.069349164 0.062673142 0.096280016 0.049094335 -390.51797 0 212400 -390.51797 -390.51797 0.024250144 0.06757602 -0.057706691 0.062881103 -390.51797 0 212500 -390.51797 -390.51797 0.12185714 0.39687831 -0.13769411 0.10638723 -390.51797 0 212600 -390.51797 -390.51797 0.0017416596 -0.0018162731 -0.0031605786 0.01020183 -390.51797 0 212700 -390.51797 -390.51797 -7.9957197e-05 -0.00011071663 -0.00011127361 -1.7881348e-05 -390.51797 0 212800 -390.51797 -390.51797 -1.7695811e-08 5.5211486e-08 -7.1899898e-08 -3.6399019e-08 -390.51797 0 212900 -390.51797 -390.51797 3.1703537e-09 5.4395232e-09 3.9885538e-09 8.298401e-11 -390.51797 0 213000 -390.51797 -390.51797 -8.856342e-09 -7.5480749e-10 -6.7584063e-09 -1.9055812e-08 -390.51797 0 213100 -390.51797 -390.51797 1.6343717e-09 2.7015685e-09 7.1414125e-10 1.4874052e-09 -390.51797 0 213121 -390.51797 -390.51797 1.4158635e-10 2.019903e-10 -3.4126845e-11 2.5689559e-10 -390.51797 0 Loop time of 1.28453 on 1 procs for 977 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517920709 -390.517973005 -390.517973005 Force two-norm initial, final = 0.161923 9.9648e-13 Force max component initial, final = 0.114655 3.05555e-13 Final line search alpha, max atom move = 1 3.05555e-13 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 86.58 Neigh | 0.0055368 | 0.0055368 | 0.0055368 | 0.0 | 0.43 Comm | 0.02873 | 0.02873 | 0.02873 | 0.0 | 2.24 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.1368 | | | 10.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 213121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213121 -390.49163 -390.49163 -79.909041 -212.57499 23.721756 -50.873892 -390.49163 0 213200 -390.4918 -390.4918 1.1749646 0.47112251 3.3433301 -0.28955889 -390.4918 0 213300 -390.4918 -390.4918 -0.44953534 -0.58333258 0.55623997 -1.3215134 -390.4918 0 213400 -390.4918 -390.4918 -0.1870074 -0.081510274 -0.43680723 -0.042704694 -390.4918 0 213500 -390.4918 -390.4918 -0.0054618227 0.00085739683 -0.015185652 -0.0020572129 -390.4918 0 213600 -390.4918 -390.4918 -0.020839761 -0.013867918 -0.026298926 -0.022352438 -390.4918 0 213700 -390.4918 -390.4918 -0.0058096247 -0.0024727752 -0.0074062033 -0.0075498956 -390.4918 0 213800 -390.4918 -390.4918 -0.0012200437 0.0018352171 -0.002684635 -0.002810713 -390.4918 0 213900 -390.4918 -390.4918 -2.9868798e-05 -9.3995422e-05 2.116105e-05 -1.6772023e-05 -390.4918 0 214000 -390.4918 -390.4918 -1.0687828e-06 -1.1229756e-06 -1.379049e-06 -7.0432372e-07 -390.4918 0 214100 -390.4918 -390.4918 1.3173555e-09 -2.9297821e-09 -9.8837522e-10 7.8702238e-09 -390.4918 0 214157 -390.4918 -390.4918 -8.7634993e-09 -8.4517428e-09 1.9835472e-09 -1.9822302e-08 -390.4918 0 Loop time of 1.41483 on 1 procs for 1036 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491630277 -390.491797836 -390.491797836 Force two-norm initial, final = 0.264811 2.59985e-11 Force max component initial, final = 0.252868 2.35764e-11 Final line search alpha, max atom move = 1 2.35764e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1971 | 1.1971 | 1.1971 | 0.0 | 84.61 Neigh | 0.055211 | 0.055211 | 0.055211 | 0.0 | 3.90 Comm | 0.039248 | 0.039248 | 0.039248 | 0.0 | 2.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.08 Other | | 0.122 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 214157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214157 -390.46567 -390.46567 -69.765545 -196.50286 32.425674 -45.219445 -390.46567 0 214200 -390.46581 -390.46581 -0.27283491 0.90217375 0.70305696 -2.4237354 -390.46581 0 214300 -390.46581 -390.46581 0.029846274 -0.02775063 -0.13677844 0.25406789 -390.46581 0 214400 -390.46581 -390.46581 -0.00054114977 -0.00028293801 -0.0022658193 0.000925308 -390.46581 0 214500 -390.46581 -390.46581 -0.00015476807 -6.9936108e-05 -0.00075055964 0.00035619155 -390.46581 0 214600 -390.46581 -390.46581 -8.6094951e-09 -1.7304664e-08 -1.8002224e-09 -6.7235987e-09 -390.46581 0 214622 -390.46581 -390.46581 3.1652039e-07 3.9096096e-07 2.1985033e-07 3.3874987e-07 -390.46581 0 Loop time of 0.589169 on 1 procs for 465 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465667181 -390.465810897 -390.465810897 Force two-norm initial, final = 0.245994 6.75057e-10 Force max component initial, final = 0.233725 4.65094e-10 Final line search alpha, max atom move = 1 4.65094e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50837 | 0.50837 | 0.50837 | 0.0 | 86.29 Neigh | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 0.80 Comm | 0.01143 | 0.01143 | 0.01143 | 0.0 | 1.94 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.06406 | | | 10.87 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 214622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214622 -390.44152 -390.44152 -13.207067 -93.486094 23.720677 30.144217 -390.44152 0 214700 -390.44154 -390.44154 0.10209483 -0.11982899 0.52425627 -0.098142794 -390.44154 0 214800 -390.44154 -390.44154 -0.14078385 -0.25424887 -0.15017145 -0.017931243 -390.44154 0 214900 -390.44154 -390.44154 -0.03529351 -0.089842183 0.029526592 -0.045564939 -390.44154 0 215000 -390.44154 -390.44154 -0.0009089651 -0.0075926633 0.00091471616 0.0039510518 -390.44154 0 215100 -390.44154 -390.44154 0.0020185379 0.0020480776 0.0022492076 0.0017583285 -390.44154 0 215144 -390.44154 -390.44154 1.6899599e-05 0.00011586246 -3.7859163e-05 -2.73045e-05 -390.44154 0 Loop time of 0.53882 on 1 procs for 522 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441518849 -390.441540867 -390.441540867 Force two-norm initial, final = 0.120934 4.45591e-07 Force max component initial, final = 0.111184 1.37812e-07 Final line search alpha, max atom move = 1 1.37812e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48258 | 0.48258 | 0.48258 | 0.0 | 89.56 Neigh | 0.0023851 | 0.0023851 | 0.0023851 | 0.0 | 0.44 Comm | 0.012698 | 0.012698 | 0.012698 | 0.0 | 2.36 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.10 Other | | 0.04053 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 215144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215144 -390.42087 -390.42087 68.263696 57.288165 8.9766772 138.52625 -390.42087 0 215200 -390.42099 -390.42099 1.1891536 1.2712658 1.8575783 0.4386168 -390.42099 0 215300 -390.421 -390.421 0.38729707 0.51542612 0.35746067 0.28900443 -390.421 0 215400 -390.421 -390.421 0.39653721 0.50898067 0.034692941 0.64593801 -390.421 0 215500 -390.421 -390.421 0.40494595 0.46339221 0.37856114 0.37288451 -390.421 0 215600 -390.421 -390.421 0.050317078 0.04342388 0.064491321 0.043036034 -390.421 0 215700 -390.421 -390.421 -0.00044142755 0.0052919883 -0.00747683 0.00086055907 -390.421 0 215800 -390.421 -390.421 -2.4865624e-05 -2.820413e-05 -2.3454489e-05 -2.2938251e-05 -390.421 0 215900 -390.421 -390.421 3.7867129e-07 -3.080259e-07 3.5181635e-06 -2.0741237e-06 -390.421 0 216000 -390.421 -390.421 5.9280513e-09 8.5784941e-09 6.207969e-09 2.9976909e-09 -390.421 0 216025 -390.421 -390.421 -2.6781488e-09 -2.7589341e-09 -2.4782662e-09 -2.7972463e-09 -390.421 0 Loop time of 1.50579 on 1 procs for 881 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420869166 -390.420995803 -390.420995803 Force two-norm initial, final = 0.180491 7.09363e-12 Force max component initial, final = 0.164748 3.32668e-12 Final line search alpha, max atom move = 1 3.32668e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 85.75 Neigh | 0.017114 | 0.017114 | 0.017114 | 0.0 | 1.14 Comm | 0.048758 | 0.048758 | 0.048758 | 0.0 | 3.24 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.07 Other | | 0.1476 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 216025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216025 -390.40573 -390.40573 142.26861 193.41444 -0.30553816 233.69692 -390.40573 0 216100 -390.40622 -390.40622 2.5944211 1.6101911 3.6377559 2.5353162 -390.40622 0 216200 -390.40624 -390.40624 -0.48849503 -0.1006368 -0.11209076 -1.2527575 -390.40624 0 216300 -390.40624 -390.40624 -0.25968439 -0.18823853 -0.57426542 -0.016549222 -390.40624 0 216400 -390.40624 -390.40624 -0.79514786 0.37298219 -2.841333 0.082907226 -390.40624 0 216500 -390.40624 -390.40624 -0.25630468 -0.69640415 -0.060215009 -0.012294868 -390.40624 0 216600 -390.40624 -390.40624 -0.012597986 0.0038182019 -0.034935341 -0.0066768183 -390.40624 0 216700 -390.40624 -390.40624 -0.001341782 -0.00085149536 -0.0026012653 -0.00057258544 -390.40624 0 216800 -390.40624 -390.40624 -3.3654085e-07 1.9008326e-05 -2.1310422e-05 1.2924728e-06 -390.40624 0 216900 -390.40624 -390.40624 -7.1571185e-09 -4.8809685e-09 -3.2420853e-09 -1.3348302e-08 -390.40624 0 216970 -390.40624 -390.40624 -3.3737729e-09 -6.3745768e-09 2.0267339e-09 -5.7734758e-09 -390.40624 0 Loop time of 1.08227 on 1 procs for 945 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405733772 -390.406239934 -390.406239934 Force two-norm initial, final = 0.364953 1.07414e-11 Force max component initial, final = 0.277959 7.58197e-12 Final line search alpha, max atom move = 1 7.58197e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91312 | 0.91312 | 0.91312 | 0.0 | 84.37 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 1.44 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 2.37 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.017133 | 0.017133 | 0.017133 | 0.0 | 1.58 Other | | 0.1106 | | | 10.22 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 216970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216970 -390.39814 -390.39814 171.4984 249.36356 7.7967408 257.33489 -390.39814 0 217000 -390.39875 -390.39875 9.1128268 4.5573224 19.852529 2.928629 -390.39875 0 217100 -390.39888 -390.39888 -0.040171938 -0.039055993 -0.17221318 0.090753365 -390.39888 0 217200 -390.39888 -390.39888 -0.12926655 -0.27972321 -0.12820225 0.0201258 -390.39888 0 217300 -390.39888 -390.39888 -0.044229035 -0.020149857 -0.06392729 -0.048609958 -390.39888 0 217400 -390.39888 -390.39888 -0.010780808 -0.010241268 -0.00081639958 -0.021284756 -390.39888 0 217448 -390.39888 -390.39888 -0.0098415234 -0.012027915 -0.01686427 -0.00063238494 -390.39888 0 Loop time of 0.95495 on 1 procs for 478 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398142129 -390.398879097 -390.398879097 Force two-norm initial, final = 0.430865 3.71531e-05 Force max component initial, final = 0.306141 2.00726e-05 Final line search alpha, max atom move = 1 2.00726e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8155 | 0.8155 | 0.8155 | 0.0 | 85.40 Neigh | 0.026185 | 0.026185 | 0.026185 | 0.0 | 2.74 Comm | 0.029453 | 0.029453 | 0.029453 | 0.0 | 3.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.08319 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 217448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217448 -390.39859 -390.39859 109.3435 167.3594 12.912193 147.75891 -390.39859 0 217500 -390.39883 -390.39883 1.7469555 1.0223214 0.12550818 4.0930368 -390.39883 0 217600 -390.39885 -390.39885 0.077287078 0.056082267 0.090731532 0.085047435 -390.39885 0 217700 -390.39885 -390.39885 -0.065558298 -0.28485211 -0.033364876 0.12154209 -390.39885 0 217800 -390.39885 -390.39885 -0.0092127914 -0.03883714 0.077488093 -0.066289327 -390.39885 0 217900 -390.39885 -390.39885 0.0035212785 -0.00056606614 0.015728735 -0.0045988334 -390.39885 0 218000 -390.39885 -390.39885 0.0098305274 0.01460185 0.010895867 0.0039938652 -390.39885 0 218080 -390.39885 -390.39885 -4.9887065e-05 0.0022039893 -0.0019596165 -0.00039403409 -390.39885 0 Loop time of 0.932316 on 1 procs for 632 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398585156 -390.398846958 -390.398846958 Force two-norm initial, final = 0.26779 4.30425e-06 Force max component initial, final = 0.199158 2.62282e-06 Final line search alpha, max atom move = 1 2.62282e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78319 | 0.78319 | 0.78319 | 0.0 | 84.01 Neigh | 0.027754 | 0.027754 | 0.027754 | 0.0 | 2.98 Comm | 0.058127 | 0.058127 | 0.058127 | 0.0 | 6.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.06242 | | | 6.70 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: 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 = 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 : 218080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218080 -390.40641 -390.40641 -45.662838 -28.972939 1.7379697 -109.75355 -390.40641 0 218100 -390.40684 -390.40684 -42.966581 1.3285522 -44.970264 -85.258032 -390.40684 0 218200 -390.40697 -390.40697 -1.3413995 -1.7895427 -0.061873792 -2.172782 -390.40697 0 218300 -390.40697 -390.40697 -0.52682348 -0.54902949 -0.46524697 -0.56619397 -390.40697 0 218400 -390.40697 -390.40697 0.97990838 1.6250707 0.85707977 0.45757469 -390.40697 0 218500 -390.40697 -390.40697 -0.058918475 -0.13081041 0.076712868 -0.12265788 -390.40697 0 218596 -390.40697 -390.40697 -0.0091775519 -0.013828382 0.0067529797 -0.020457253 -390.40697 0 Loop time of 0.78691 on 1 procs for 516 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406411546 -390.40697383 -390.40697383 Force two-norm initial, final = 0.145293 4.02597e-05 Force max component initial, final = 0.130634 2.43502e-05 Final line search alpha, max atom move = 1 2.43502e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69271 | 0.69271 | 0.69271 | 0.0 | 88.03 Neigh | 0.02581 | 0.02581 | 0.02581 | 0.0 | 3.28 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 1.91 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.05271 | | | 6.70 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: 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 = 60 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 : 218596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218596 -390.42665 -390.42665 -163.06761 -143.03845 -16.875839 -329.28854 -390.42665 0 218600 -390.42718 -390.42718 -452.03735 -389.98736 -766.29357 -199.83112 -390.42718 0 218700 -390.42964 -390.42964 -0.89626794 -0.040990851 -1.5503441 -1.0974689 -390.42964 0 218800 -390.42965 -390.42965 -0.20880804 1.134167 -1.4796365 -0.28095463 -390.42965 0 218900 -390.42965 -390.42965 -0.65282456 -0.97042267 0.16149881 -1.1495498 -390.42965 0 219000 -390.42965 -390.42965 -0.10864565 -0.14841319 -0.097677508 -0.079846255 -390.42965 0 219100 -390.42965 -390.42965 -0.056747186 -0.27524139 0.12452593 -0.019526102 -390.42965 0 219200 -390.42965 -390.42965 -0.056622134 -0.048701569 -0.051860769 -0.069304065 -390.42965 0 219300 -390.42965 -390.42965 -0.0016992498 -0.0072297889 -0.0013129965 0.0034450359 -390.42965 0 219400 -390.42965 -390.42965 -7.872217e-05 -0.00050390192 -0.00013845836 0.00040619377 -390.42965 0 219499 -390.42965 -390.42965 7.7775271e-08 -5.6707918e-07 2.6349322e-07 5.3691177e-07 -390.42965 0 Loop time of 1.27005 on 1 procs for 903 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426645155 -390.429653306 -390.429653306 Force two-norm initial, final = 0.444522 1.1872e-09 Force max component initial, final = 0.391855 6.74607e-10 Final line search alpha, max atom move = 1 6.74607e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 86.96 Neigh | 0.030771 | 0.030771 | 0.030771 | 0.0 | 2.42 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 1.94 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0083272 | 0.0083272 | 0.0083272 | 0.0 | 0.66 Other | | 0.1017 | | | 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: 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 = 72 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 : 219499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219499 -390.45829 -390.45829 -128.74008 -73.3221 -36.987931 -275.91021 -390.45829 0 219500 -390.45832 -390.45832 57.00116 89.377203 112.57637 -30.950094 -390.45832 0 219600 -390.45978 -390.45978 -2.1668551 -3.3475479 -0.33243443 -2.820583 -390.45978 0 219700 -390.4598 -390.4598 0.88622384 0.97826645 0.3340353 1.3463698 -390.4598 0 219800 -390.4598 -390.4598 0.2234727 0.43148208 0.3875718 -0.14863578 -390.4598 0 219900 -390.4598 -390.4598 0.036835857 0.38324937 0.28700767 -0.55974946 -390.4598 0 220000 -390.4598 -390.4598 0.00041088451 0.0047715832 0.0030078087 -0.0065467384 -390.4598 0 220100 -390.4598 -390.4598 2.3989269e-05 0.00048288032 8.6123942e-05 -0.00049703645 -390.4598 0 220200 -390.4598 -390.4598 8.8386338e-08 8.0084489e-07 -1.7044545e-07 -3.6524043e-07 -390.4598 0 220300 -390.4598 -390.4598 -2.8898221e-09 -1.079645e-08 5.6864077e-09 -3.5594243e-09 -390.4598 0 220400 -390.4598 -390.4598 6.0452833e-10 8.5136903e-09 -3.9832719e-09 -2.7168334e-09 -390.4598 0 220425 -390.4598 -390.4598 -5.7944117e-10 7.2245299e-10 -3.7231408e-10 -2.0884624e-09 -390.4598 0 Loop time of 1.15292 on 1 procs for 926 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458290092 -390.459802336 -390.459802336 Force two-norm initial, final = 0.356107 3.11408e-12 Force max component initial, final = 0.328181 2.48432e-12 Final line search alpha, max atom move = 1 2.48432e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 87.37 Neigh | 0.023701 | 0.023701 | 0.023701 | 0.0 | 2.06 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 3.57 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.09 Other | | 0.07957 | | | 6.90 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 220425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220425 -390.48413 -390.48413 -75.658831 -17.738555 -48.103236 -161.1347 -390.48413 0 220500 -390.48458 -390.48458 -7.7139093 -2.7094692 -16.79803 -3.6342289 -390.48458 0 220600 -390.48459 -390.48459 0.025716189 0.15645838 0.1968953 -0.27620511 -390.48459 0 220700 -390.48459 -390.48459 -0.63597642 -0.54076481 -0.51167007 -0.8554944 -390.48459 0 220800 -390.48459 -390.48459 0.26495561 0.2914604 0.29868061 0.20472581 -390.48459 0 220900 -390.48459 -390.48459 -0.022104812 -0.035772798 -0.039481426 0.0089397878 -390.48459 0 221000 -390.48459 -390.48459 5.4114755e-05 -1.3454607e-05 -3.0413552e-05 0.00020621242 -390.48459 0 221069 -390.48459 -390.48459 -2.5282244e-05 8.9127325e-07 7.3729938e-06 -8.4111e-05 -390.48459 0 Loop time of 0.68879 on 1 procs for 644 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 = -390.484129469 -390.484587707 -390.484587707 Force two-norm initial, final = 0.208766 1.68588e-07 Force max component initial, final = 0.191606 1.00022e-07 Final line search alpha, max atom move = 1 1.00022e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59434 | 0.59434 | 0.59434 | 0.0 | 86.29 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 2.04 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 2.69 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.10 Other | | 0.06095 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 221069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221069 -390.49643 -390.49643 -13.609702 33.144675 -37.920461 -36.053321 -390.49643 0 221100 -390.49645 -390.49645 0.78888856 1.6837418 0.2186091 0.4643148 -390.49645 0 221200 -390.49645 -390.49645 -0.080830547 -0.16637334 -0.036298612 -0.03981969 -390.49645 0 221300 -390.49645 -390.49645 -0.0035989996 -0.089642149 0.032735443 0.046109708 -390.49645 0 221400 -390.49645 -390.49645 0.010060055 0.021874138 0.032280053 -0.023974026 -390.49645 0 221500 -390.49645 -390.49645 0.010088901 -0.0037511634 0.019620824 0.014397042 -390.49645 0 221600 -390.49645 -390.49645 1.0223252e-06 -3.4638308e-05 -3.7826543e-05 7.5531827e-05 -390.49645 0 221700 -390.49645 -390.49645 4.858837e-08 4.806839e-08 2.8969497e-08 6.8727224e-08 -390.49645 0 221800 -390.49645 -390.49645 -3.843467e-10 -1.9070397e-09 7.8932086e-10 -3.5321271e-11 -390.49645 0 221805 -390.49645 -390.49645 -2.6083896e-09 -1.3463774e-09 -1.5822289e-09 -4.8965624e-09 -390.49645 0 Loop time of 0.895019 on 1 procs for 736 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496427581 -390.49645391 -390.49645391 Force two-norm initial, final = 0.0747434 6.44333e-12 Force max component initial, final = 0.0450846 5.82176e-12 Final line search alpha, max atom move = 1 5.82176e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79121 | 0.79121 | 0.79121 | 0.0 | 88.40 Neigh | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.20 Comm | 0.020287 | 0.020287 | 0.020287 | 0.0 | 2.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.10 Other | | 0.0807 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 221805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221805 -390.49227 -390.49227 55.843193 85.068464 -21.008329 103.46944 -390.49227 0 221900 -390.49247 -390.49247 1.8167695 1.8364268 1.3619228 2.2519589 -390.49247 0 222000 -390.49247 -390.49247 -0.37420085 -1.051907 -0.2176065 0.14691098 -390.49247 0 222100 -390.49247 -390.49247 -0.032907901 0.026896556 -0.044197007 -0.08142325 -390.49247 0 222200 -390.49247 -390.49247 -0.00013749455 -0.0020742036 -0.0028271679 0.0044888878 -390.49247 0 222300 -390.49247 -390.49247 8.4579472e-06 2.2629751e-05 -0.00024366829 0.00024641238 -390.49247 0 222400 -390.49247 -390.49247 2.9222499e-06 5.0123982e-06 1.1502608e-05 -7.7482564e-06 -390.49247 0 222500 -390.49247 -390.49247 3.5284584e-08 1.9470333e-08 4.5435668e-08 4.0947752e-08 -390.49247 0 222564 -390.49247 -390.49247 -5.6144497e-11 -4.890204e-09 -7.0078617e-09 1.1729632e-08 -390.49247 0 Loop time of 1.04168 on 1 procs for 759 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492273589 -390.492468734 -390.492468734 Force two-norm initial, final = 0.165091 2.28219e-11 Force max component initial, final = 0.123014 1.39451e-11 Final line search alpha, max atom move = 1 1.39451e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93916 | 0.93916 | 0.93916 | 0.0 | 90.16 Neigh | 0.013101 | 0.013101 | 0.013101 | 0.0 | 1.26 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.01 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.09 Other | | 0.06734 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 222564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222564 -390.47252 -390.47252 98.162827 69.009599 -4.7512519 230.23013 -390.47252 0 222600 -390.4734 -390.4734 -8.482922 4.2609603 -15.495048 -14.214678 -390.4734 0 222700 -390.47353 -390.47353 -0.13297147 -0.3070376 -0.71787911 0.6260023 -390.47353 0 222800 -390.47354 -390.47354 0.22129326 1.3903854 -0.98718628 0.26068062 -390.47354 0 222900 -390.47354 -390.47354 0.081997148 0.069378387 0.070449278 0.10616378 -390.47354 0 223000 -390.47354 -390.47354 0.00043731357 0.001979946 -0.0047624878 0.0040944825 -390.47354 0 223100 -390.47354 -390.47354 3.3896496e-05 -0.00022078935 0.00083361079 -0.00051113196 -390.47354 0 223200 -390.47354 -390.47354 4.3003852e-05 5.3253899e-05 4.4398112e-05 3.1359545e-05 -390.47354 0 223300 -390.47354 -390.47354 -1.8391536e-09 -2.9489622e-08 -4.1023444e-08 6.4995605e-08 -390.47354 0 223400 -390.47354 -390.47354 7.1899212e-09 1.1817292e-08 1.0496586e-08 -7.4411432e-10 -390.47354 0 223500 -390.47354 -390.47354 9.7866309e-10 -3.4784457e-09 5.0810567e-09 1.3333783e-09 -390.47354 0 223537 -390.47354 -390.47354 -1.4134196e-09 -6.679628e-09 1.2868301e-09 1.1525392e-09 -390.47354 0 Loop time of 1.15084 on 1 procs for 973 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472524124 -390.473535273 -390.473535273 Force two-norm initial, final = 0.297245 8.39367e-12 Force max component initial, final = 0.273749 7.9443e-12 Final line search alpha, max atom move = 1 7.9443e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97927 | 0.97927 | 0.97927 | 0.0 | 85.09 Neigh | 0.03052 | 0.03052 | 0.03052 | 0.0 | 2.65 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 2.42 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.09 Other | | 0.1119 | | | 9.72 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: 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 = 70 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 : 223537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223537 -390.44182 -390.44182 135.18002 69.778259 7.9649098 327.79688 -390.44182 0 223600 -390.44373 -390.44373 -11.343008 -20.382933 -14.861871 1.2157805 -390.44373 0 223700 -390.44383 -390.44383 -4.137678 -6.5319188 -0.34879945 -5.5323157 -390.44383 0 223800 -390.44383 -390.44383 -0.088578692 -0.055704854 -0.13577755 -0.074253669 -390.44383 0 223900 -390.44383 -390.44383 -0.054883076 -0.041670702 -0.031296307 -0.091682219 -390.44383 0 224000 -390.44383 -390.44383 -0.32577741 -0.31380644 -0.27332675 -0.39019904 -390.44383 0 224100 -390.44383 -390.44383 -0.0027993704 -0.018553586 -0.0078300666 0.017985541 -390.44383 0 224200 -390.44383 -390.44383 -0.00020122702 -0.000696857 -0.00026144442 0.00035462034 -390.44383 0 224300 -390.44383 -390.44383 -2.6806856e-05 -4.8937683e-05 -4.7702501e-06 -2.6712636e-05 -390.44383 0 224400 -390.44383 -390.44383 -6.3985736e-09 -1.2017496e-08 5.7236902e-09 -1.2901915e-08 -390.44383 0 224475 -390.44383 -390.44383 3.3245653e-09 2.6016984e-09 3.7214596e-09 3.650538e-09 -390.44383 0 Loop time of 1.64506 on 1 procs for 938 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44182294 -390.443830387 -390.443830387 Force two-norm initial, final = 0.416525 7.08597e-12 Force max component initial, final = 0.389849 4.42742e-12 Final line search alpha, max atom move = 1 4.42742e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 85.43 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 2.12 Comm | 0.03873 | 0.03873 | 0.03873 | 0.0 | 2.35 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.06 Other | | 0.1649 | | | 10.03 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: 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 = 74 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 : 224475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224475 -390.4039 -390.4039 125.22349 54.534797 -16.697593 337.83326 -390.4039 0 224500 -390.40577 -390.40577 17.636524 69.613868 -13.3563 -3.3479954 -390.40577 0 224600 -390.40604 -390.40604 -5.1634777 -2.1874699 -4.4616249 -8.8413383 -390.40604 0 224700 -390.40605 -390.40605 1.3016941 2.556971 1.7782594 -0.43014787 -390.40605 0 224800 -390.40605 -390.40605 -0.20420636 -0.25394214 -0.21713625 -0.14154069 -390.40605 0 224900 -390.40605 -390.40605 -0.030566387 -0.090366632 -0.032548275 0.031215746 -390.40605 0 225000 -390.40605 -390.40605 -0.022262754 0.035080685 -0.059762978 -0.042105971 -390.40605 0 225043 -390.40605 -390.40605 0.017436372 0.0099455498 0.015572286 0.02679128 -390.40605 0 Loop time of 1.1564 on 1 procs for 568 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403896476 -390.406052833 -390.406052833 Force two-norm initial, final = 0.42839 5.12221e-05 Force max component initial, final = 0.401908 3.1869e-05 Final line search alpha, max atom move = 1 3.1869e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94698 | 0.94698 | 0.94698 | 0.0 | 81.89 Neigh | 0.07608 | 0.07608 | 0.07608 | 0.0 | 6.58 Comm | 0.047519 | 0.047519 | 0.047519 | 0.0 | 4.11 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.05 Other | | 0.08512 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 77 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 : 225043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225043 -390.36057 -390.36057 127.73385 13.714291 -18.89133 388.37858 -390.36057 0 225100 -390.36362 -390.36362 -27.390063 -16.136338 -44.076871 -21.956981 -390.36362 0 225200 -390.36374 -390.36374 -0.055479047 -0.35603062 0.050455441 0.13913804 -390.36374 0 225300 -390.36374 -390.36374 0.07693761 0.12862556 0.054028746 0.048158525 -390.36374 0 225400 -390.36374 -390.36374 0.031577807 0.20815179 -0.041241914 -0.072176456 -390.36374 0 225500 -390.36374 -390.36374 0.06502999 0.10700637 0.065434184 0.022649416 -390.36374 0 225600 -390.36374 -390.36374 0.0093461514 0.010167384 0.0063926831 0.011478387 -390.36374 0 225614 -390.36374 -390.36374 0.022315195 -0.0052643795 0.02965742 0.042552545 -390.36374 0 Loop time of 0.750767 on 1 procs for 571 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36057289 -390.363744131 -390.363744131 Force two-norm initial, final = 0.489651 6.36168e-05 Force max component initial, final = 0.46217 5.06302e-05 Final line search alpha, max atom move = 1 5.06302e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63865 | 0.63865 | 0.63865 | 0.0 | 85.07 Neigh | 0.039136 | 0.039136 | 0.039136 | 0.0 | 5.21 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 3.44 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.08 Other | | 0.04651 | | | 6.19 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 62 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 : 225614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225614 -390.31853 -390.31853 155.97181 -15.041585 11.974897 470.98213 -390.31853 0 225700 -390.32371 -390.32371 -8.9361587 -15.054284 -16.652567 4.8983746 -390.32371 0 225800 -390.32377 -390.32377 0.26199462 0.30654149 0.18307222 0.29637014 -390.32377 0 225900 -390.32377 -390.32377 -0.06436139 -0.006521326 -0.74130417 0.55474133 -390.32377 0 226000 -390.32377 -390.32377 -0.00066695062 -0.017313598 -0.02025724 0.035569986 -390.32377 0 226100 -390.32377 -390.32377 -0.00010146157 0.00040834377 -0.00011170191 -0.00060102656 -390.32377 0 226200 -390.32377 -390.32377 -8.8018687e-07 4.1333411e-07 1.0351295e-05 -1.3405189e-05 -390.32377 0 226300 -390.32377 -390.32377 -6.9727666e-11 -1.0802711e-09 1.2549607e-09 -3.8387262e-10 -390.32377 0 226354 -390.32377 -390.32377 1.2859231e-09 -4.4118654e-10 8.1222033e-10 3.4867357e-09 -390.32377 0 Loop time of 0.958705 on 1 procs for 740 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31852875 -390.323772493 -390.323772493 Force two-norm initial, final = 0.595306 6.22294e-12 Force max component initial, final = 0.560656 4.15002e-12 Final line search alpha, max atom move = 1 4.15002e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78881 | 0.78881 | 0.78881 | 0.0 | 82.28 Neigh | 0.039375 | 0.039375 | 0.039375 | 0.0 | 4.11 Comm | 0.049587 | 0.049587 | 0.049587 | 0.0 | 5.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.09 Other | | 0.07995 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 226354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226354 -390.28475 -390.28475 159.37078 -8.6621937 38.103941 448.67058 -390.28475 0 226400 -390.28916 -390.28916 3.1038824 -2.8889941 9.2022443 2.9983969 -390.28916 0 226500 -390.28939 -390.28939 4.9531587 4.6752889 5.8445506 4.3396367 -390.28939 0 226600 -390.2894 -390.2894 -0.62475827 0.25474083 -1.8270698 -0.30194588 -390.2894 0 226700 -390.2894 -390.2894 -0.10699694 -0.11091533 -0.09421126 -0.11586424 -390.2894 0 226800 -390.2894 -390.2894 -0.015604261 -0.10052073 0.013365647 0.040342304 -390.2894 0 226900 -390.2894 -390.2894 -0.020068245 -0.024470384 -0.023673445 -0.012060906 -390.2894 0 227000 -390.2894 -390.2894 -0.022276957 -0.017957699 -0.031318447 -0.017554726 -390.2894 0 227100 -390.2894 -390.2894 3.449995e-05 0.00043326009 -0.00014020604 -0.00018955419 -390.2894 0 227200 -390.2894 -390.2894 4.1107577e-06 -3.2462546e-05 8.3900271e-06 3.6404792e-05 -390.2894 0 227300 -390.2894 -390.2894 9.3555301e-06 8.1859727e-06 9.6592525e-06 1.0221365e-05 -390.2894 0 227400 -390.2894 -390.2894 -8.4373585e-09 1.5821263e-08 1.0258723e-10 -4.1235926e-08 -390.2894 0 227500 -390.2894 -390.2894 -6.1213644e-10 -6.1336772e-10 -1.3206719e-09 9.7630287e-11 -390.2894 0 227600 -390.2894 -390.2894 4.1936997e-09 1.4400425e-08 7.0113125e-10 -2.5204575e-09 -390.2894 0 227617 -390.2894 -390.2894 2.0439074e-09 5.4440109e-09 -2.2551883e-09 2.9428995e-09 -390.2894 0 Loop time of 1.93909 on 1 procs for 1263 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.2847495 -390.289396214 -390.289396214 Force two-norm initial, final = 0.572894 8.07967e-12 Force max component initial, final = 0.53434 6.48712e-12 Final line search alpha, max atom move = 1 6.48712e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 84.64 Neigh | 0.024252 | 0.024252 | 0.024252 | 0.0 | 1.25 Comm | 0.03504 | 0.03504 | 0.03504 | 0.0 | 1.81 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.07 Other | | 0.2368 | | | 12.21 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 55 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 : 227617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227617 -390.25121 -390.25121 125.936 42.118528 26.823006 308.86646 -390.25121 0 227700 -390.25358 -390.25358 3.3825376 -4.7168193 -9.681951 24.546383 -390.25358 0 227800 -390.25362 -390.25362 1.1936825 -2.3380976 -2.444133 8.363278 -390.25362 0 227900 -390.25363 -390.25363 1.3486884 1.2127656 1.1125805 1.7207192 -390.25363 0 228000 -390.25363 -390.25363 0.41523637 0.42505693 0.21141982 0.60923235 -390.25363 0 228100 -390.25363 -390.25363 0.17328236 -0.018928839 0.28052977 0.25824615 -390.25363 0 228200 -390.25363 -390.25363 -0.13598886 -0.1518036 -0.0076883253 -0.24847467 -390.25363 0 228300 -390.25363 -390.25363 0.048493598 -0.15731855 0.15836116 0.14443818 -390.25363 0 228400 -390.25363 -390.25363 0.015411791 0.035894005 0.026874639 -0.016533271 -390.25363 0 228500 -390.25363 -390.25363 0.0096975511 0.008652063 0.025023801 -0.0045832108 -390.25363 0 228600 -390.25363 -390.25363 -0.0063827226 0.0063288049 -0.018763435 -0.0067135375 -390.25363 0 228700 -390.25363 -390.25363 -0.038855324 -0.044310409 -0.04485291 -0.027402653 -390.25363 0 228800 -390.25363 -390.25363 -0.0071120222 -0.01118651 -0.0049356117 -0.0052139443 -390.25363 0 228900 -390.25363 -390.25363 -0.00032656933 -5.536625e-05 0.00018280189 -0.0011071436 -390.25363 0 229000 -390.25363 -390.25363 -3.6469569e-06 0.00011596346 -4.4390012e-05 -8.2514318e-05 -390.25363 0 229100 -390.25363 -390.25363 8.0150042e-09 -5.1167969e-08 -1.1267456e-07 1.8788755e-07 -390.25363 0 229164 -390.25363 -390.25363 -1.0509907e-09 3.5101725e-10 1.513944e-09 -5.0179333e-09 -390.25363 0 Loop time of 3.01092 on 1 procs for 1547 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.251209324 -390.253628136 -390.253628136 Force two-norm initial, final = 0.404986 7.49141e-12 Force max component initial, final = 0.36798 5.97836e-12 Final line search alpha, max atom move = 1 5.97836e-12 Iterations, force evaluations = 1547 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4355 | 2.4355 | 2.4355 | 0.0 | 80.89 Neigh | 0.24364 | 0.24364 | 0.24364 | 0.0 | 8.09 Comm | 0.066838 | 0.066838 | 0.066838 | 0.0 | 2.22 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.06 Other | | 0.2628 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 303 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229164 -390.21066 -390.21066 158.30348 97.377799 36.984159 340.54847 -390.21066 0 229200 -390.21315 -390.21315 -2.3739588 -2.9435308 -1.6290125 -2.5493331 -390.21315 0 229300 -390.21324 -390.21324 -0.12813931 -2.3075257 0.44340982 1.479698 -390.21324 0 229400 -390.21324 -390.21324 -0.003264626 0.18135939 0.14899066 -0.34014392 -390.21324 0 229500 -390.21324 -390.21324 -0.14312708 -0.36638886 -0.26008466 0.19709229 -390.21324 0 229600 -390.21324 -390.21324 -0.016484937 -0.022958368 -0.0053930659 -0.021103376 -390.21324 0 229700 -390.21324 -390.21324 -0.0029560016 -0.0040993107 -0.0013167793 -0.0034519148 -390.21324 0 229800 -390.21324 -390.21324 -0.00024559222 -0.00030317609 -0.00067719619 0.00024359562 -390.21324 0 229900 -390.21324 -390.21324 3.0255999e-07 -2.8976958e-06 3.1501654e-06 6.5521037e-07 -390.21324 0 230000 -390.21324 -390.21324 2.8602157e-09 1.7899025e-08 -1.4485265e-08 5.1668868e-09 -390.21324 0 230035 -390.21324 -390.21324 2.8351501e-09 1.4670905e-08 -3.4730827e-09 -2.6923726e-09 -390.21324 0 Loop time of 1.59676 on 1 procs for 871 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.210661151 -390.213244235 -390.213244235 Force two-norm initial, final = 0.454342 1.99796e-11 Force max component initial, final = 0.405825 1.74882e-11 Final line search alpha, max atom move = 1 1.74882e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 86.89 Neigh | 0.05779 | 0.05779 | 0.05779 | 0.0 | 3.62 Comm | 0.032546 | 0.032546 | 0.032546 | 0.0 | 2.04 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.07 Other | | 0.1177 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 61 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 : 230035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230035 -390.16669 -390.16669 207.48608 136.06573 52.843019 433.54948 -390.16669 0 230100 -390.17018 -390.17018 -8.7982472 -28.421956 13.164942 -11.137727 -390.17018 0 230200 -390.17024 -390.17024 0.39665376 3.0481665 -0.78525602 -1.0729492 -390.17024 0 230300 -390.17024 -390.17024 -0.51154205 -0.2308112 -0.92367249 -0.38014244 -390.17024 0 230400 -390.17024 -390.17024 -0.15310234 0.16400133 -0.36720434 -0.256104 -390.17024 0 230500 -390.17024 -390.17024 -0.056008608 0.0085625848 -0.16744487 -0.0091435404 -390.17024 0 230600 -390.17024 -390.17024 -0.24736214 -0.24777659 -0.15848266 -0.33582718 -390.17024 0 230700 -390.17024 -390.17024 -0.12862171 -0.13207435 -0.1876124 -0.06617837 -390.17024 0 230800 -390.17024 -390.17024 -0.051057032 -0.1317476 -0.025828586 0.0044050913 -390.17024 0 230900 -390.17024 -390.17024 -0.032926932 -0.0069806999 -0.048389047 -0.043411048 -390.17024 0 231000 -390.17024 -390.17024 -0.00028285736 -0.00068321334 -3.32022e-05 -0.00013215654 -390.17024 0 231100 -390.17024 -390.17024 0.00091130759 0.00024613753 0.0012441802 0.001243605 -390.17024 0 231200 -390.17024 -390.17024 3.6458805e-06 3.9618361e-06 3.4090902e-06 3.5667151e-06 -390.17024 0 231300 -390.17024 -390.17024 1.8905256e-08 1.6598998e-08 2.4498146e-08 1.5618623e-08 -390.17024 0 231354 -390.17024 -390.17024 3.2072601e-09 -1.5121942e-09 7.0896895e-09 4.044285e-09 -390.17024 0 Loop time of 2.20217 on 1 procs for 1319 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.166688772 -390.170244698 -390.170244698 Force two-norm initial, final = 0.573947 1.19682e-11 Force max component initial, final = 0.5168 8.45373e-12 Final line search alpha, max atom move = 1 8.45373e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8763 | 1.8763 | 1.8763 | 0.0 | 85.20 Neigh | 0.040698 | 0.040698 | 0.040698 | 0.0 | 1.85 Comm | 0.088361 | 0.088361 | 0.088361 | 0.0 | 4.01 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0015092 | 0.0015092 | 0.0015092 | 0.0 | 0.07 Other | | 0.195 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 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 : 231354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231354 -390.12548 -390.12548 253.39317 170.38051 61.324784 528.47423 -390.12548 0 231400 -390.13013 -390.13013 -26.28232 35.437894 -68.550818 -45.734035 -390.13013 0 231500 -390.13035 -390.13035 0.95664808 3.1064453 -0.40443677 0.16793572 -390.13035 0 231600 -390.13035 -390.13035 0.95780666 1.3761257 1.4205687 0.076725578 -390.13035 0 231700 -390.13035 -390.13035 -0.27547252 -0.62796441 -0.013117731 -0.18533542 -390.13035 0 231800 -390.13035 -390.13035 0.023242633 0.023938104 0.038271902 0.0075178922 -390.13035 0 231900 -390.13035 -390.13035 0.019501668 0.016015482 0.017059943 0.025429579 -390.13035 0 232000 -390.13035 -390.13035 0.066185895 -0.0019203729 0.082130939 0.11834712 -390.13035 0 232100 -390.13035 -390.13035 0.0026627507 0.025556154 -0.012736996 -0.0048309058 -390.13035 0 232200 -390.13035 -390.13035 -0.0076146381 0.0028266978 -0.019226394 -0.0064442183 -390.13035 0 232300 -390.13035 -390.13035 0.00036361572 -0.00018153371 0.00041168804 0.00086069285 -390.13035 0 232400 -390.13035 -390.13035 -4.31549e-05 -0.0011041276 -4.5960827e-05 0.0010206238 -390.13035 0 232500 -390.13035 -390.13035 1.9651707e-07 -3.1484242e-07 3.1363006e-07 5.9076356e-07 -390.13035 0 232556 -390.13035 -390.13035 2.2651482e-09 4.8329125e-09 8.3254607e-10 1.129986e-09 -390.13035 0 Loop time of 1.8564 on 1 procs for 1202 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.125482722 -390.130350081 -390.130350081 Force two-norm initial, final = 0.692775 7.67496e-11 Force max component initial, final = 0.630197 1.91505e-11 Final line search alpha, max atom move = 1 1.91505e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 85.21 Neigh | 0.056581 | 0.056581 | 0.056581 | 0.0 | 3.05 Comm | 0.050116 | 0.050116 | 0.050116 | 0.0 | 2.70 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.07 Other | | 0.1662 | | | 8.95 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 93 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 : 232556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232556 -390.09468 -390.09468 277.92454 202.78099 53.800239 577.19239 -390.09468 0 232600 -390.09993 -390.09993 -20.480064 -17.150867 -25.591993 -18.697333 -390.09993 0 232700 -390.10036 -390.10036 6.0961396 2.8543128 -3.7085985 19.142705 -390.10036 0 232800 -390.10038 -390.10038 3.4474566 2.5241158 3.8511683 3.9670858 -390.10038 0 232900 -390.10038 -390.10038 1.1295534 -0.38112344 1.3853897 2.3843938 -390.10038 0 233000 -390.10038 -390.10038 0.0684914 0.017032288 0.1094872 0.078954717 -390.10038 0 233085 -390.10038 -390.10038 -0.0033764906 0.0035918342 -0.0086385397 -0.0050827664 -390.10038 0 Loop time of 0.806958 on 1 procs for 529 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.094684576 -390.100380218 -390.100380218 Force two-norm initial, final = 0.755447 1.31321e-05 Force max component initial, final = 0.688655 1.03136e-05 Final line search alpha, max atom move = 1 1.03136e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69692 | 0.69692 | 0.69692 | 0.0 | 86.36 Neigh | 0.043337 | 0.043337 | 0.043337 | 0.0 | 5.37 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 2.16 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.08 Other | | 0.04853 | | | 6.01 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: 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 = 89 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 : 233085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233085 -390.07862 -390.07862 258.57993 216.54547 30.235603 528.95872 -390.07862 0 233100 -390.08211 -390.08211 -73.914376 91.41568 -218.03024 -95.128569 -390.08211 0 233200 -390.08332 -390.08332 -10.734303 -25.761554 19.475559 -25.916915 -390.08332 0 233300 -390.0834 -390.0834 0.76618414 0.83068358 -0.19886531 1.6667342 -390.0834 0 233400 -390.0834 -390.0834 0.2993672 0.062301855 0.44352352 0.39227624 -390.0834 0 233500 -390.0834 -390.0834 0.79407884 0.26744882 1.3020422 0.81274552 -390.0834 0 233600 -390.0834 -390.0834 0.36267831 0.85059501 -0.12647664 0.36391657 -390.0834 0 233700 -390.0834 -390.0834 0.079749033 0.16515688 0.0062285635 0.067861658 -390.0834 0 233800 -390.0834 -390.0834 0.01045874 0.0066922717 0.020932855 0.0037510928 -390.0834 0 233900 -390.0834 -390.0834 0.0058379824 0.014636836 -0.00079954791 0.0036766588 -390.0834 0 234000 -390.0834 -390.0834 0.00078717373 0.0019280563 -0.00040860378 0.00084206871 -390.0834 0 234100 -390.0834 -390.0834 1.9425093e-05 2.5655029e-05 1.2036567e-05 2.0583681e-05 -390.0834 0 234189 -390.0834 -390.0834 -2.0824575e-06 -1.9498769e-06 -2.2054635e-06 -2.092032e-06 -390.0834 0 Loop time of 2.16152 on 1 procs for 1104 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.0786227 -390.083402908 -390.083402908 Force two-norm initial, final = 0.700623 5.06288e-09 Force max component initial, final = 0.631515 2.63496e-09 Final line search alpha, max atom move = 1 2.63496e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8537 | 1.8537 | 1.8537 | 0.0 | 85.76 Neigh | 0.082011 | 0.082011 | 0.082011 | 0.0 | 3.79 Comm | 0.035074 | 0.035074 | 0.035074 | 0.0 | 1.62 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.05 Other | | 0.1893 | | | 8.76 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: 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 = 105 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 : 234189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234189 -390.07401 -390.07401 196.36944 195.01383 3.1136582 390.98084 -390.07401 0 234200 -390.07575 -390.07575 -194.95356 -316.91439 -70.545065 -197.40123 -390.07575 0 234300 -390.07653 -390.07653 -1.2923949 -1.5926835 -2.7039895 0.41948844 -390.07653 0 234400 -390.07655 -390.07655 0.015867183 -0.3094293 0.0555126 0.30151824 -390.07655 0 234500 -390.07655 -390.07655 -0.063779094 -0.48342849 0.27938603 0.012705177 -390.07655 0 234600 -390.07655 -390.07655 0.010679507 0.022656067 0.038603174 -0.02922072 -390.07655 0 234700 -390.07655 -390.07655 0.0089449738 0.0060324646 0.0042051397 0.016597317 -390.07655 0 234800 -390.07655 -390.07655 0.00044117175 0.0016488925 -9.1102136e-05 -0.00023427507 -390.07655 0 234900 -390.07655 -390.07655 0.00014690347 0.00028114509 2.6619983e-05 0.00013294535 -390.07655 0 234986 -390.07655 -390.07655 1.6689871e-05 1.5059514e-05 1.9187622e-05 1.5822479e-05 -390.07655 0 Loop time of 1.67506 on 1 procs for 797 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074014294 -390.076545546 -390.076545546 Force two-norm initial, final = 0.533066 3.70931e-08 Force max component initial, final = 0.467079 2.29356e-08 Final line search alpha, max atom move = 1 2.29356e-08 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4615 | 1.4615 | 1.4615 | 0.0 | 87.25 Neigh | 0.046199 | 0.046199 | 0.046199 | 0.0 | 2.76 Comm | 0.039229 | 0.039229 | 0.039229 | 0.0 | 2.34 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1271 | | | 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: 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 = 67 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 : 234986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234986 -390.07394 -390.07394 110.76942 138.28516 -19.406537 213.42964 -390.07394 0 235000 -390.07445 -390.07445 16.280374 21.382319 12.021065 15.437739 -390.07445 0 235100 -390.07465 -390.07465 -3.0028221 -5.238858 -1.2447012 -2.524907 -390.07465 0 235200 -390.07466 -390.07466 -0.18309211 0.055775507 -0.10188443 -0.5031674 -390.07466 0 235300 -390.07466 -390.07466 -0.15895119 -0.1553462 -0.11456655 -0.20694082 -390.07466 0 235400 -390.07466 -390.07466 -0.00675774 -0.0073869609 -0.0095766929 -0.003309566 -390.07466 0 235474 -390.07466 -390.07466 1.5166502e-05 -5.3534879e-06 9.8028481e-05 -4.7175487e-05 -390.07466 0 Loop time of 0.852639 on 1 procs for 488 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073941207 -390.074655611 -390.074655611 Force two-norm initial, final = 0.309874 4.05047e-07 Force max component initial, final = 0.255089 1.17204e-07 Final line search alpha, max atom move = 1 1.17204e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70955 | 0.70955 | 0.70955 | 0.0 | 83.22 Neigh | 0.027901 | 0.027901 | 0.027901 | 0.0 | 3.27 Comm | 0.028617 | 0.028617 | 0.028617 | 0.0 | 3.36 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.08593 | | | 10.08 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: 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 = 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 : 235474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235474 -390.07452 -390.07452 15.939911 55.078865 -41.155062 33.895932 -390.07452 0 235500 -390.07453 -390.07453 -1.9370741 -2.0025617 -3.0201857 -0.7884749 -390.07453 0 235600 -390.07453 -390.07453 -0.86078349 0.42388025 -1.5311722 -1.4750585 -390.07453 0 235700 -390.07453 -390.07453 -0.71351109 -1.5796019 -0.22762573 -0.3333056 -390.07453 0 235800 -390.07453 -390.07453 -0.23256228 -0.37630647 -0.17673825 -0.14464212 -390.07453 0 235900 -390.07453 -390.07453 -0.25536817 -0.34926826 -0.17923895 -0.23759731 -390.07453 0 236000 -390.07453 -390.07453 0.081133152 0.12152069 0.05166588 0.070212888 -390.07453 0 236100 -390.07453 -390.07453 -0.00048681274 -0.0010816054 0.0090800378 -0.0094588707 -390.07453 0 236200 -390.07453 -390.07453 0.0002997658 0.00022374472 0.00038317131 0.00029238138 -390.07453 0 236300 -390.07453 -390.07453 -7.2071783e-08 -5.5395468e-07 -3.8455284e-07 7.2229217e-07 -390.07453 0 236351 -390.07453 -390.07453 9.6537575e-09 8.1096923e-09 1.4577433e-08 6.2741474e-09 -390.07453 0 Loop time of 0.99804 on 1 procs for 877 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07452275 -390.074534801 -390.074534801 Force two-norm initial, final = 0.0917359 3.2417e-11 Force max component initial, final = 0.0658461 1.7429e-11 Final line search alpha, max atom move = 1 1.7429e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86217 | 0.86217 | 0.86217 | 0.0 | 86.39 Neigh | 0.0028818 | 0.0028818 | 0.0028818 | 0.0 | 0.29 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 2.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.111 | | | 11.12 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: 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 : 236351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236351 -390.07545 -390.07545 -79.035297 -32.609187 -60.607232 -143.88947 -390.07545 0 236400 -390.07587 -390.07587 -7.7054984 -14.301254 -8.3886445 -0.42659667 -390.07587 0 236500 -390.07592 -390.07592 -1.3773453 -0.89314989 -2.1352894 -1.1035965 -390.07592 0 236600 -390.07592 -390.07592 -0.95150571 -0.38358082 -1.1256569 -1.3452795 -390.07592 0 236700 -390.07592 -390.07592 -0.86399694 -1.2876135 -0.35260894 -0.95176837 -390.07592 0 236800 -390.07592 -390.07592 -0.065876327 -0.10776144 0.39540493 -0.48527248 -390.07592 0 236900 -390.07592 -390.07592 0.00010914338 0.018711627 -0.0093581932 -0.0090260033 -390.07592 0 237000 -390.07592 -390.07592 -0.00062062159 -0.00062475173 -0.00071574832 -0.00052136473 -390.07592 0 237100 -390.07592 -390.07592 -9.1875072e-05 -6.8844095e-05 -0.00013230723 -7.4473896e-05 -390.07592 0 237200 -390.07592 -390.07592 -7.4023357e-09 3.5175382e-09 -4.3003482e-09 -2.1424197e-08 -390.07592 0 237300 -390.07592 -390.07592 -7.3154749e-09 -2.2814387e-08 -1.2913721e-08 1.3781683e-08 -390.07592 0 237400 -390.07592 -390.07592 -1.6898851e-08 -4.5874873e-08 -1.8832655e-09 -2.938414e-09 -390.07592 0 237500 -390.07592 -390.07592 -2.7569962e-09 1.8357163e-09 -9.9526885e-09 -1.5401634e-10 -390.07592 0 237600 -390.07592 -390.07592 -3.8470574e-09 -7.9572776e-10 2.6093113e-09 -1.3354756e-08 -390.07592 0 237603 -390.07592 -390.07592 -7.9374512e-09 -7.5722676e-09 -9.6922895e-09 -6.5477964e-09 -390.07592 0 Loop time of 1.80611 on 1 procs for 1252 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07545339 -390.075918461 -390.075918461 Force two-norm initial, final = 0.196447 1.7465e-11 Force max component initial, final = 0.172023 1.15855e-11 Final line search alpha, max atom move = 1 1.15855e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.524 | 1.524 | 1.524 | 0.0 | 84.38 Neigh | 0.063637 | 0.063637 | 0.063637 | 0.0 | 3.52 Comm | 0.044212 | 0.044212 | 0.044212 | 0.0 | 2.45 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.07 Other | | 0.1727 | | | 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: 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 = 82 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 : 237603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237603 -390.07963 -390.07963 -165.5357 -100.47086 -76.027201 -320.10904 -390.07963 0 237700 -390.08172 -390.08172 22.245596 -0.600294 62.453627 4.8834569 -390.08172 0 237800 -390.08174 -390.08174 2.0736427 1.9394555 2.4157283 1.8657441 -390.08174 0 237900 -390.08174 -390.08174 0.10540421 0.17177723 0.56533026 -0.42089487 -390.08174 0 238000 -390.08174 -390.08174 0.095856323 0.092942776 0.071631811 0.12299438 -390.08174 0 238100 -390.08174 -390.08174 0.036833848 0.027588833 0.026417982 0.056494728 -390.08174 0 238200 -390.08174 -390.08174 -0.00012804784 -0.00028229571 0.00061408734 -0.00071593516 -390.08174 0 238246 -390.08174 -390.08174 4.1130591e-05 5.9728611e-05 4.6803439e-05 1.6859722e-05 -390.08174 0 Loop time of 0.624834 on 1 procs for 643 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.079634246 -390.081743387 -390.081743387 Force two-norm initial, final = 0.42204 1.26563e-07 Force max component initial, final = 0.382621 7.13653e-08 Final line search alpha, max atom move = 1 7.13653e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53153 | 0.53153 | 0.53153 | 0.0 | 85.07 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 3.85 Comm | 0.017248 | 0.017248 | 0.017248 | 0.0 | 2.76 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.05119 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 238246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238246 -390.09297 -390.09297 -243.02036 -153.01442 -93.527879 -482.51876 -390.09297 0 238300 -390.09722 -390.09722 -85.759147 -170.33795 -16.644469 -70.295018 -390.09722 0 238400 -390.09756 -390.09756 -0.77663044 0.84416472 -3.9845727 0.81051661 -390.09756 0 238500 -390.09756 -390.09756 0.5493165 1.2758913 0.97391379 -0.60185563 -390.09756 0 238600 -390.09756 -390.09756 -1.3693784 -1.2505919 -1.8925692 -0.96497409 -390.09756 0 238677 -390.09756 -390.09756 -0.023111638 0.032370877 -0.070726678 -0.030979112 -390.09756 0 Loop time of 0.759739 on 1 procs for 431 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.092970374 -390.097561461 -390.097561461 Force two-norm initial, final = 0.630763 0.000124936 Force max component initial, final = 0.576495 8.44487e-05 Final line search alpha, max atom move = 1 8.44487e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62202 | 0.62202 | 0.62202 | 0.0 | 81.87 Neigh | 0.045901 | 0.045901 | 0.045901 | 0.0 | 6.04 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 1.76 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.07793 | | | 10.26 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 76 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 : 238677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238677 -390.1215 -390.1215 -297.84213 -188.83883 -109.71954 -594.96801 -390.1215 0 238700 -390.1269 -390.1269 -20.003654 20.941322 -11.159966 -69.792317 -390.1269 0 238800 -390.12781 -390.12781 -1.5787162 -3.579024 -0.26423825 -0.8928863 -390.12781 0 238900 -390.12782 -390.12782 -0.93402925 -0.92188668 0.08683311 -1.9670342 -390.12782 0 239000 -390.12782 -390.12782 -0.9185865 -1.6250178 -1.8300999 0.69935822 -390.12782 0 239100 -390.12782 -390.12782 0.02351077 0.048005804 0.025245884 -0.0027193801 -390.12782 0 239200 -390.12782 -390.12782 -0.012428518 -0.035167301 0.015612094 -0.017730346 -390.12782 0 239300 -390.12782 -390.12782 0.0015512679 0.00096826716 0.0039249234 -0.00023938683 -390.12782 0 239362 -390.12782 -390.12782 -0.00043986154 -0.00091050024 -0.000417755 8.6706229e-06 -390.12782 0 Loop time of 1.5109 on 1 procs for 685 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.121503032 -390.127822689 -390.127822689 Force two-norm initial, final = 0.776724 1.39505e-06 Force max component initial, final = 0.710395 1.08649e-06 Final line search alpha, max atom move = 1 1.08649e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 84.96 Neigh | 0.082387 | 0.082387 | 0.082387 | 0.0 | 5.45 Comm | 0.05043 | 0.05043 | 0.05043 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.09344 | | | 6.18 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239362 -390.16575 -390.16575 -318.47761 -200.03854 -116.64353 -638.75077 -390.16575 0 239400 -390.17165 -390.17165 -5.4666667 -18.247588 14.03708 -12.189491 -390.17165 0 239500 -390.17199 -390.17199 0.39985369 2.2016591 1.9825581 -2.9846562 -390.17199 0 239600 -390.172 -390.172 0.06767622 0.4257221 -0.69472968 0.47203624 -390.172 0 239700 -390.172 -390.172 0.84713889 1.9732102 -0.18738301 0.75558944 -390.172 0 239800 -390.172 -390.172 -0.23572087 -0.1186824 -0.29288325 -0.29559696 -390.172 0 239900 -390.172 -390.172 0.00098467059 0.01028951 -0.0035035016 -0.0038319965 -390.172 0 240000 -390.172 -390.172 -0.016816786 -0.019367181 -0.011356282 -0.019726894 -390.172 0 240100 -390.172 -390.172 0.002529243 0.0058490239 -0.0072713293 0.0090100343 -390.172 0 240200 -390.172 -390.172 -1.2290542e-05 6.1325503e-06 -0.00037284532 0.00032984114 -390.172 0 240300 -390.172 -390.172 -4.9132895e-06 -4.7771864e-06 -8.6148988e-06 -1.3477832e-06 -390.172 0 240400 -390.172 -390.172 2.0631038e-09 1.8573581e-08 3.2312652e-09 -1.5615534e-08 -390.172 0 240500 -390.172 -390.172 -9.4416436e-09 -5.637836e-09 -4.1954888e-09 -1.8491606e-08 -390.172 0 240532 -390.172 -390.172 -1.6803727e-09 2.1119093e-09 -2.327994e-09 -4.8250335e-09 -390.172 0 Loop time of 2.0036 on 1 procs for 1170 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.165752988 -390.171997838 -390.171997838 Force two-norm initial, final = 0.832872 7.74808e-12 Force max component initial, final = 0.762142 5.75654e-12 Final line search alpha, max atom move = 1 5.75654e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6983 | 1.6983 | 1.6983 | 0.0 | 84.76 Neigh | 0.088196 | 0.088196 | 0.088196 | 0.0 | 4.40 Comm | 0.064411 | 0.064411 | 0.064411 | 0.0 | 3.21 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.07 Other | | 0.1511 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 89 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 : 240532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240532 -390.2201 -390.2201 -304.05594 -187.76116 -107.68467 -616.722 -390.2201 0 240600 -390.22508 -390.22508 9.6589708 -16.801331 34.463555 11.314688 -390.22508 0 240700 -390.22516 -390.22516 2.3911082 1.5664776 3.7840043 1.8228426 -390.22516 0 240800 -390.22516 -390.22516 0.94318557 0.32677777 0.67189348 1.8308855 -390.22516 0 240900 -390.22516 -390.22516 0.127095 0.1746814 0.16681261 0.039790981 -390.22516 0 241000 -390.22516 -390.22516 0.31809416 -0.3954491 0.52840771 0.82132387 -390.22516 0 241100 -390.22516 -390.22516 0.033116908 -0.0078360652 0.043110736 0.064076054 -390.22516 0 241200 -390.22516 -390.22516 0.012350076 0.0062518614 0.024072977 0.0067253894 -390.22516 0 241300 -390.22516 -390.22516 0.015590536 0.0096907095 0.019687921 0.017392978 -390.22516 0 241400 -390.22516 -390.22516 0.00034762495 0.00014554291 0.00074051665 0.00015681528 -390.22516 0 241500 -390.22516 -390.22516 0.0004029792 0.00031934826 0.00075800573 0.00013158361 -390.22516 0 241600 -390.22516 -390.22516 2.2335658e-07 -4.7766223e-07 -8.3255243e-07 1.9802844e-06 -390.22516 0 241700 -390.22516 -390.22516 -7.6672379e-08 -1.5891216e-07 -1.0509257e-08 -6.0595721e-08 -390.22516 0 241800 -390.22516 -390.22516 3.1050855e-09 6.9703251e-09 6.5313374e-10 1.6917978e-09 -390.22516 0 241832 -390.22516 -390.22516 -1.0336537e-09 1.1395827e-09 5.7168066e-10 -4.8122245e-09 -390.22516 0 Loop time of 2.37565 on 1 procs for 1300 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.220099087 -390.225160779 -390.225160779 Force two-norm initial, final = 0.801472 7.98411e-12 Force max component initial, final = 0.735393 5.73781e-12 Final line search alpha, max atom move = 1 5.73781e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9901 | 1.9901 | 1.9901 | 0.0 | 83.77 Neigh | 0.091803 | 0.091803 | 0.091803 | 0.0 | 3.86 Comm | 0.068848 | 0.068848 | 0.068848 | 0.0 | 2.90 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0015843 | 0.0015843 | 0.0015843 | 0.0 | 0.07 Other | | 0.223 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 76 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 : 241832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241832 -390.27756 -390.27756 -263.73851 -155.8801 -82.620251 -552.71518 -390.27756 0 241900 -390.2814 -390.2814 -4.4168386 -7.7576711 -2.6087145 -2.8841301 -390.2814 0 242000 -390.28145 -390.28145 -2.5391621 -2.8031793 -4.0016609 -0.81264601 -390.28145 0 242100 -390.28145 -390.28145 -1.0938985 -1.8899024 0.11028591 -1.5020791 -390.28145 0 242200 -390.28146 -390.28146 0.03752707 0.59970921 -0.096861241 -0.39026676 -390.28146 0 242300 -390.28146 -390.28146 0.27315694 0.63353673 0.46039131 -0.27445721 -390.28146 0 242400 -390.28146 -390.28146 0.15033995 0.19458529 0.28588302 -0.029448452 -390.28146 0 242500 -390.28146 -390.28146 0.11632466 0.12228846 0.042341474 0.18434405 -390.28146 0 242600 -390.28146 -390.28146 -0.086487064 -0.061867625 -0.14304909 -0.054544474 -390.28146 0 242638 -390.28146 -390.28146 -0.01024278 -0.0094351407 0.0088861252 -0.030179325 -390.28146 0 Loop time of 1.28873 on 1 procs for 806 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277560248 -390.281456415 -390.281456415 Force two-norm initial, final = 0.712674 4.38206e-05 Force max component initial, final = 0.658727 3.59668e-05 Final line search alpha, max atom move = 1 3.59668e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1242 | 1.1242 | 1.1242 | 0.0 | 87.23 Neigh | 0.02522 | 0.02522 | 0.02522 | 0.0 | 1.96 Comm | 0.035961 | 0.035961 | 0.035961 | 0.0 | 2.79 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.1023 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 56 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 : 242638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242638 -390.33425 -390.33425 -227.61446 -104.2993 -60.75998 -517.78409 -390.33425 0 242700 -390.33789 -390.33789 -50.00725 -32.072415 -76.901384 -41.04795 -390.33789 0 242800 -390.33798 -390.33798 -0.3749677 -0.34052871 0.096808807 -0.88118321 -390.33798 0 242900 -390.33798 -390.33798 0.31439098 0.46663504 0.091870046 0.38466786 -390.33798 0 243000 -390.33798 -390.33798 -0.38082322 -0.12703764 -0.71731638 -0.29811563 -390.33798 0 243100 -390.33798 -390.33798 -0.051434049 -0.062801356 -0.098599998 0.0070992062 -390.33798 0 243200 -390.33798 -390.33798 -0.050006922 -0.08557582 0.041719006 -0.10616395 -390.33798 0 243300 -390.33798 -390.33798 -0.077365554 -0.087485065 -0.037543035 -0.10706856 -390.33798 0 243400 -390.33798 -390.33798 -0.0098725097 -0.007816106 -0.0097528266 -0.012048597 -390.33798 0 243454 -390.33798 -390.33798 -0.0028349197 -0.014954099 0.0051444643 0.0013048755 -390.33798 0 Loop time of 1.48442 on 1 procs for 816 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334249296 -390.337983321 -390.337983321 Force two-norm initial, final = 0.655148 2.20182e-05 Force max component initial, final = 0.616839 1.7808e-05 Final line search alpha, max atom move = 1 1.7808e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2743 | 1.2743 | 1.2743 | 0.0 | 85.84 Neigh | 0.046408 | 0.046408 | 0.046408 | 0.0 | 3.13 Comm | 0.026902 | 0.026902 | 0.026902 | 0.0 | 1.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.07 Other | | 0.1356 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 92 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 : 243454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243454 -390.39215 -390.39215 -232.25289 -39.101992 -62.699288 -594.95739 -390.39215 0 243500 -390.39781 -390.39781 -4.6360405 -8.968774 -1.3193683 -3.6199791 -390.39781 0 243600 -390.3981 -390.3981 -0.51697556 -1.2312148 -0.51230919 0.19259731 -390.3981 0 243700 -390.3981 -390.3981 0.36612785 -0.19866253 0.78308434 0.51396173 -390.3981 0 243800 -390.3981 -390.3981 0.085691712 0.015810852 0.10452244 0.13674185 -390.3981 0 243900 -390.3981 -390.3981 -0.40005574 0.072365037 -0.89749915 -0.37503311 -390.3981 0 244000 -390.3981 -390.3981 -0.0078659447 -0.0084814291 -0.0074320336 -0.0076843715 -390.3981 0 244100 -390.3981 -390.3981 -0.001723154 -0.00098284389 -0.002514863 -0.0016717551 -390.3981 0 244200 -390.3981 -390.3981 -2.5823388e-05 -3.1154918e-05 -0.000256445 0.00021012976 -390.3981 0 244300 -390.3981 -390.3981 4.0438628e-09 1.8296061e-08 -5.3888464e-08 4.7723991e-08 -390.3981 0 244400 -390.3981 -390.3981 6.3441659e-09 -6.5783954e-09 -1.7745955e-08 4.3356848e-08 -390.3981 0 244450 -390.3981 -390.3981 2.3941461e-09 3.8379418e-09 2.5564805e-09 7.8801604e-10 -390.3981 0 Loop time of 1.60014 on 1 procs for 996 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39215087 -390.398103362 -390.398103362 Force two-norm initial, final = 0.740912 6.01731e-12 Force max component initial, final = 0.708507 4.56787e-12 Final line search alpha, max atom move = 1 4.56787e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 82.29 Neigh | 0.067079 | 0.067079 | 0.067079 | 0.0 | 4.19 Comm | 0.083155 | 0.083155 | 0.083155 | 0.0 | 5.20 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.07 Other | | 0.1318 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 80 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 : 244450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244450 -390.45942 -390.45942 -225.49691 -26.554633 -41.787942 -608.14817 -390.45942 0 244500 -390.46491 -390.46491 5.8128605 -3.7226358 15.629445 5.5317726 -390.46491 0 244600 -390.46517 -390.46517 1.5065174 3.0377263 -5.547243 7.029069 -390.46517 0 244700 -390.46518 -390.46518 0.26863874 0.054422485 0.48237344 0.26912029 -390.46518 0 244800 -390.46518 -390.46518 0.34487823 0.35054099 0.34627445 0.33781924 -390.46518 0 244900 -390.46518 -390.46518 -0.00062290304 0.0010501843 0.0016774022 -0.0045962956 -390.46518 0 244995 -390.46518 -390.46518 -3.0268591e-05 -0.00034752602 -0.00012186122 0.00037858147 -390.46518 0 Loop time of 1.16712 on 1 procs for 545 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459422563 -390.46517646 -390.46517646 Force two-norm initial, final = 0.754843 7.70468e-07 Force max component initial, final = 0.723885 4.50714e-07 Final line search alpha, max atom move = 1 4.50714e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98758 | 0.98758 | 0.98758 | 0.0 | 84.62 Neigh | 0.040007 | 0.040007 | 0.040007 | 0.0 | 3.43 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 2.50 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.1095 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 60 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 : 244995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244995 -390.52858 -390.52858 -181.45776 -43.828581 -5.6078843 -494.93681 -390.52858 0 245000 -390.53082 -390.53082 -287.2492 -366.42218 -492.31222 -3.0131999 -390.53082 0 245100 -390.53204 -390.53204 -6.6094324 -1.5659921 -11.330384 -6.9319207 -390.53204 0 245200 -390.53205 -390.53205 -0.53263634 -0.034657817 -1.3800704 -0.18318079 -390.53205 0 245300 -390.53205 -390.53205 0.062183087 0.08153717 0.030507941 0.074504151 -390.53205 0 245400 -390.53205 -390.53205 -0.047612675 -0.065921266 -0.045925467 -0.03099129 -390.53205 0 245500 -390.53205 -390.53205 -0.00013004741 0.0003949414 1.2851109e-05 -0.00079793474 -390.53205 0 245600 -390.53205 -390.53205 2.3324475e-06 7.3014981e-06 2.4527681e-06 -2.7569237e-06 -390.53205 0 245700 -390.53205 -390.53205 -1.6971418e-08 -1.4161497e-08 -4.082368e-08 4.0709214e-09 -390.53205 0 245800 -390.53205 -390.53205 -4.1775128e-09 -6.2995267e-09 3.3796574e-09 -9.6126692e-09 -390.53205 0 245832 -390.53205 -390.53205 -4.5781099e-09 -3.7570477e-09 -2.8257427e-09 -7.1515391e-09 -390.53205 0 Loop time of 1.59137 on 1 procs for 837 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528582297 -390.532050417 -390.532050417 Force two-norm initial, final = 0.614378 1.04993e-11 Force max component initial, final = 0.588898 8.51081e-12 Final line search alpha, max atom move = 1 8.51081e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 84.04 Neigh | 0.058559 | 0.058559 | 0.058559 | 0.0 | 3.68 Comm | 0.070053 | 0.070053 | 0.070053 | 0.0 | 4.40 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.05 Other | | 0.1243 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 245832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245832 -390.58902 -390.58902 -165.05273 -73.341953 -4.7679542 -417.04828 -390.58902 0 245900 -390.59144 -390.59144 9.4046172 14.990925 3.9282121 9.2947141 -390.59144 0 246000 -390.59151 -390.59151 15.082909 10.635018 11.252033 23.361677 -390.59151 0 246100 -390.59152 -390.59152 -0.53126702 0.039130035 -0.60093412 -1.031997 -390.59152 0 246200 -390.59152 -390.59152 -0.090924461 -0.21527735 -0.13127099 0.073774953 -390.59152 0 246300 -390.59152 -390.59152 0.042964413 0.042284293 0.030630061 0.055978884 -390.59152 0 246400 -390.59152 -390.59152 0.0028643766 0.023099604 -0.0016649016 -0.012841573 -390.59152 0 246500 -390.59152 -390.59152 0.00026532396 0.00036167237 0.00043806181 -3.7623003e-06 -390.59152 0 246600 -390.59152 -390.59152 -4.2358894e-05 -3.6257511e-05 -4.5946994e-05 -4.4872177e-05 -390.59152 0 246629 -390.59152 -390.59152 6.1799574e-07 6.242237e-07 1.3370381e-06 -1.0727461e-07 -390.59152 0 Loop time of 1.58788 on 1 procs for 797 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589023822 -390.591517102 -390.591517102 Force two-norm initial, final = 0.522137 1.84824e-09 Force max component initial, final = 0.496084 1.58984e-09 Final line search alpha, max atom move = 1 1.58984e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 86.00 Neigh | 0.076675 | 0.076675 | 0.076675 | 0.0 | 4.83 Comm | 0.034752 | 0.034752 | 0.034752 | 0.0 | 2.19 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1097 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246629 -390.63787 -390.63787 -171.97837 -86.089253 -32.601081 -397.24476 -390.63787 0 246700 -390.64008 -390.64008 -40.841762 -19.500977 -60.529338 -42.49497 -390.64008 0 246800 -390.64021 -390.64021 0.23400375 0.55876916 -0.034585235 0.17782733 -390.64021 0 246900 -390.64021 -390.64021 0.62329059 0.823268 0.99650779 0.050095972 -390.64021 0 247000 -390.64021 -390.64021 -0.23564661 -0.25737345 -0.1929178 -0.25664859 -390.64021 0 247100 -390.64021 -390.64021 -0.16508664 -0.19649771 -0.33994015 0.041177956 -390.64021 0 247200 -390.64021 -390.64021 -0.029448909 0.0034737882 -0.032915165 -0.05890535 -390.64021 0 247300 -390.64021 -390.64021 -0.045630602 -0.045310149 -0.067397152 -0.024184506 -390.64021 0 247400 -390.64021 -390.64021 0.0044046594 0.023123874 0.0080741812 -0.017984077 -390.64021 0 247493 -390.64021 -390.64021 0.00034648636 0.0013644201 0.00051488673 -0.0008398478 -390.64021 0 Loop time of 1.17899 on 1 procs for 864 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.637874594 -390.640210772 -390.640210772 Force two-norm initial, final = 0.501075 3.19596e-06 Force max component initial, final = 0.472402 1.62198e-06 Final line search alpha, max atom move = 1 1.62198e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0511 | 1.0511 | 1.0511 | 0.0 | 89.15 Neigh | 0.033878 | 0.033878 | 0.033878 | 0.0 | 2.87 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.00 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.08 Other | | 0.06923 | | | 5.87 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 80 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 : 247493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247493 -390.67308 -390.67308 -139.48834 -87.725622 -21.995506 -308.74391 -390.67308 0 247500 -390.67381 -390.67381 -24.357343 -22.112316 -32.14665 -18.813064 -390.67381 0 247600 -390.67429 -390.67429 -1.1746646 -1.7233422 -0.93098012 -0.86967139 -390.67429 0 247700 -390.6743 -390.6743 -0.26346127 -0.40564003 -0.093153923 -0.29158985 -390.6743 0 247800 -390.6743 -390.6743 0.010635846 0.020137965 0.0079197156 0.0038498574 -390.6743 0 247900 -390.6743 -390.6743 0.031040488 -0.0031399878 0.041903221 0.054358232 -390.6743 0 248000 -390.6743 -390.6743 0.0011621249 -0.00099166101 0.0035543314 0.00092370441 -390.6743 0 248100 -390.6743 -390.6743 3.0530464e-05 -3.1286571e-05 0.0001200455 2.8324667e-06 -390.6743 0 248200 -390.6743 -390.6743 -2.6333619e-08 2.1588573e-07 -1.9664745e-07 -9.8239132e-08 -390.6743 0 248300 -390.6743 -390.6743 -8.869175e-09 -1.0352022e-08 -8.1960794e-09 -8.0594234e-09 -390.6743 0 248341 -390.6743 -390.6743 -3.1798825e-09 -4.1237369e-09 -3.7516971e-09 -1.6642134e-09 -390.6743 0 Loop time of 1.54931 on 1 procs for 848 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.67307832 -390.674295676 -390.674295676 Force two-norm initial, final = 0.392857 7.65462e-12 Force max component initial, final = 0.367051 4.90128e-12 Final line search alpha, max atom move = 1 4.90128e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2994 | 1.2994 | 1.2994 | 0.0 | 83.87 Neigh | 0.076117 | 0.076117 | 0.076117 | 0.0 | 4.91 Comm | 0.043528 | 0.043528 | 0.043528 | 0.0 | 2.81 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1291 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 66 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 : 248341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248341 -390.6887 -390.6887 -90.972191 -102.45057 1.6511345 -172.11714 -390.6887 0 248400 -390.68897 -390.68897 22.16585 11.007309 25.615141 29.875101 -390.68897 0 248500 -390.68898 -390.68898 0.27731414 0.56825555 -0.13678331 0.40047018 -390.68898 0 248600 -390.68899 -390.68899 -0.087930587 -0.048408473 -0.1501016 -0.06528169 -390.68899 0 248700 -390.68899 -390.68899 -0.00014509273 0.0039541372 -0.00032907504 -0.0040603403 -390.68899 0 248724 -390.68899 -390.68899 -4.5087438e-05 -0.00019389817 2.7071866e-05 3.1563994e-05 -390.68899 0 Loop time of 0.408382 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.68870024 -390.688985037 -390.688985037 Force two-norm initial, final = 0.24161 3.31612e-07 Force max component initial, final = 0.204577 2.3045e-07 Final line search alpha, max atom move = 1 2.3045e-07 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34272 | 0.34272 | 0.34272 | 0.0 | 83.92 Neigh | 0.017895 | 0.017895 | 0.017895 | 0.0 | 4.38 Comm | 0.01193 | 0.01193 | 0.01193 | 0.0 | 2.92 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.11 Other | | 0.0353 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 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 : 248724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248724 -390.6823 -390.6823 -3.0246929 -39.610831 30.638066 -0.10131324 -390.6823 0 248800 -390.68232 -390.68232 0.059872111 0.003971774 0.16357836 0.012066202 -390.68232 0 248900 -390.68232 -390.68232 0.0018042202 -0.00024709435 -0.0017460238 0.0074057786 -390.68232 0 249000 -390.68232 -390.68232 0.0010566505 0.00091337206 0.0008998676 0.0013567119 -390.68232 0 249100 -390.68232 -390.68232 2.087881e-06 4.5223709e-06 -6.1750035e-07 2.3587726e-06 -390.68232 0 249200 -390.68232 -390.68232 -1.9210395e-08 -2.2271695e-08 -2.1125839e-08 -1.4233649e-08 -390.68232 0 249300 -390.68232 -390.68232 2.0958145e-09 2.8499639e-09 1.7118667e-09 1.725613e-09 -390.68232 0 249400 -390.68232 -390.68232 -2.1681549e-09 -2.8366153e-09 -6.2112277e-09 2.5433782e-09 -390.68232 0 249448 -390.68232 -390.68232 4.6587372e-09 1.5661036e-09 5.8408725e-09 6.5692353e-09 -390.68232 0 Loop time of 1.19568 on 1 procs for 724 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.68230037 -390.682315785 -390.682315785 Force two-norm initial, final = 0.0611493 1.09451e-11 Force max component initial, final = 0.0470753 7.80712e-12 Final line search alpha, max atom move = 1 7.80712e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 85.05 Neigh | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 0.18 Comm | 0.071796 | 0.071796 | 0.071796 | 0.0 | 6.00 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.07 Other | | 0.1037 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 249448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249448 -390.64582 -390.64582 139.35977 57.302961 57.964362 302.812 -390.64582 0 249500 -390.64678 -390.64678 -45.720566 -44.397282 -61.87092 -30.893494 -390.64678 0 249600 -390.64682 -390.64682 -0.26778899 -0.19229884 -0.25253439 -0.35853374 -390.64682 0 249700 -390.64682 -390.64682 0.022699687 0.019101662 0.043087347 0.0059100528 -390.64682 0 249800 -390.64682 -390.64682 0.0014056185 0.020837628 -0.041926275 0.025305503 -390.64682 0 249900 -390.64682 -390.64682 -0.00037391272 -0.0010178334 -0.00041376173 0.00030985697 -390.64682 0 250000 -390.64682 -390.64682 -7.0692614e-05 -0.00053658033 0.0001252952 0.00019920729 -390.64682 0 250100 -390.64682 -390.64682 -5.6921467e-07 -4.0942948e-07 -4.936815e-07 -8.0453301e-07 -390.64682 0 250200 -390.64682 -390.64682 1.7742078e-09 3.1101102e-08 2.2392875e-08 -4.8171354e-08 -390.64682 0 250273 -390.64682 -390.64682 2.7855458e-09 -9.6709305e-11 2.042122e-09 6.4112247e-09 -390.64682 0 Loop time of 1.34069 on 1 procs for 825 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.645816065 -390.646816906 -390.646816906 Force two-norm initial, final = 0.382207 8.26399e-12 Force max component initial, final = 0.359874 7.61858e-12 Final line search alpha, max atom move = 1 7.61858e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 85.42 Neigh | 0.028227 | 0.028227 | 0.028227 | 0.0 | 2.11 Comm | 0.052954 | 0.052954 | 0.052954 | 0.0 | 3.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.1131 | | | 8.44 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 250273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250273 -390.6152 -390.6152 77.834965 18.412712 32.671525 182.42066 -390.6152 0 250300 -390.6157 -390.6157 3.5888589 -26.195002 10.140258 26.821322 -390.6157 0 250400 -390.61575 -390.61575 1.172535 1.7516459 1.4114898 0.35446922 -390.61575 0 250500 -390.61575 -390.61575 0.2580504 0.34207015 0.62980676 -0.19772571 -390.61575 0 250600 -390.61575 -390.61575 0.44282434 0.23288742 0.27020656 0.82537905 -390.61575 0 250700 -390.61575 -390.61575 -0.0012492533 -0.00072735537 -0.00054016413 -0.0024802403 -390.61575 0 250800 -390.61575 -390.61575 -0.00062237628 -0.0047446539 0.0038572241 -0.00097969902 -390.61575 0 250900 -390.61575 -390.61575 -2.5723261e-05 -0.00026951849 4.1380927e-05 0.00015096778 -390.61575 0 251000 -390.61575 -390.61575 4.0359373e-07 -1.4618445e-06 2.6285632e-06 4.4062485e-08 -390.61575 0 251100 -390.61575 -390.61575 -2.1805833e-08 -4.3432745e-08 9.7895973e-10 -2.2963714e-08 -390.61575 0 251189 -390.61575 -390.61575 5.6510839e-10 7.1758261e-10 1.7037092e-09 -7.2596664e-10 -390.61575 0 Loop time of 1.42092 on 1 procs for 916 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.615197153 -390.615753227 -390.615753227 Force two-norm initial, final = 0.231987 2.68902e-12 Force max component initial, final = 0.216839 2.02544e-12 Final line search alpha, max atom move = 1 2.02544e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 89.04 Neigh | 0.037612 | 0.037612 | 0.037612 | 0.0 | 2.65 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 1.78 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.08 Other | | 0.09167 | | | 6.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 46 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 : 251189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251189 -390.57309 -390.57309 143.51375 60.601841 33.494897 336.44451 -390.57309 0 251200 -390.57435 -390.57435 55.695495 80.468114 189.9815 -103.36313 -390.57435 0 251300 -390.57477 -390.57477 -3.2219994 -2.0090872 -3.9355984 -3.7213124 -390.57477 0 251400 -390.57477 -390.57477 0.03728808 0.098164755 0.075751663 -0.062052177 -390.57477 0 251500 -390.57477 -390.57477 0.098240103 0.041852013 0.13841595 0.11445234 -390.57477 0 251600 -390.57477 -390.57477 -5.280504e-05 -2.7670583e-05 -0.00026147474 0.0001307302 -390.57477 0 251700 -390.57477 -390.57477 -0.00019585075 -0.00022998319 -0.00019091823 -0.00016665083 -390.57477 0 251775 -390.57477 -390.57477 1.0877191e-06 9.0360826e-07 2.0542549e-06 3.0529426e-07 -390.57477 0 Loop time of 0.625107 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573085783 -390.574769683 -390.574769683 Force two-norm initial, final = 0.42312 4.30369e-09 Force max component initial, final = 0.399971 2.44299e-09 Final line search alpha, max atom move = 1 2.44299e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51631 | 0.51631 | 0.51631 | 0.0 | 82.60 Neigh | 0.037852 | 0.037852 | 0.037852 | 0.0 | 6.06 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.88 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05221 | | | 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: 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 = 86 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251775 -390.53322 -390.53322 205.40927 128.5296 30.428346 457.26988 -390.53322 0 251800 -390.53597 -390.53597 2.1521662 -9.9988781 17.125458 -0.67008152 -390.53597 0 251900 -390.53646 -390.53646 27.786434 36.677848 35.098251 11.583202 -390.53646 0 252000 -390.53649 -390.53649 -0.19993041 -0.69546411 0.64270191 -0.54702903 -390.53649 0 252100 -390.53649 -390.53649 1.1827016 1.33209 0.9146334 1.3013813 -390.53649 0 252200 -390.53649 -390.53649 -0.0064763998 0.03475206 0.019267352 -0.073448611 -390.53649 0 252241 -390.53649 -390.53649 0.0024600511 0.044348653 -0.021015153 -0.015953346 -390.53649 0 Loop time of 0.62326 on 1 procs for 466 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533218127 -390.536492812 -390.536492812 Force two-norm initial, final = 0.583683 6.19035e-05 Force max component initial, final = 0.543743 5.2751e-05 Final line search alpha, max atom move = 1 5.2751e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50594 | 0.50594 | 0.50594 | 0.0 | 81.18 Neigh | 0.046937 | 0.046937 | 0.046937 | 0.0 | 7.53 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 2.52 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.05405 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 102 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 : 252241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252241 -390.50661 -390.50661 145.28085 89.110386 16.401417 330.33075 -390.50661 0 252300 -390.50795 -390.50795 -3.1102471 -19.104589 4.3341108 5.439737 -390.50795 0 252400 -390.50798 -390.50798 2.2985618 2.4823707 4.0095286 0.40378614 -390.50798 0 252500 -390.50798 -390.50798 -0.054279568 -0.046532519 -0.10216077 -0.014145412 -390.50798 0 252600 -390.50798 -390.50798 -0.31867107 -0.32722281 -0.25508701 -0.37370339 -390.50798 0 252700 -390.50798 -390.50798 0.0095971298 -0.044600813 0.04404442 0.029347782 -390.50798 0 252800 -390.50798 -390.50798 0.00066203591 0.0036230581 -0.00036139357 -0.0012755568 -390.50798 0 252900 -390.50798 -390.50798 4.2979776e-06 3.8503731e-06 5.4303108e-06 3.613249e-06 -390.50798 0 252974 -390.50798 -390.50798 -1.2891278e-08 -1.3263836e-07 -5.6684438e-08 1.5064896e-07 -390.50798 0 Loop time of 0.926226 on 1 procs for 733 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50660795 -390.507984263 -390.507984263 Force two-norm initial, final = 0.418575 6.04031e-10 Force max component initial, final = 0.392956 1.79197e-10 Final line search alpha, max atom move = 1 1.79197e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80414 | 0.80414 | 0.80414 | 0.0 | 86.82 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.50 Comm | 0.033236 | 0.033236 | 0.033236 | 0.0 | 3.59 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.06472 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 252974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252974 -390.48141 -390.48141 -38.268871 -125.31534 -3.2009803 13.709708 -390.48141 0 253000 -390.48144 -390.48144 0.74891615 0.66930402 0.86400689 0.71343755 -390.48144 0 253100 -390.48144 -390.48144 -0.0044416887 -0.0051903829 -0.064917854 0.056783171 -390.48144 0 253167 -390.48144 -390.48144 -0.017748026 -0.030546416 -0.017192466 -0.0055051968 -390.48144 0 Loop time of 0.38197 on 1 procs for 193 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481408692 -390.481438882 -390.481438882 Force two-norm initial, final = 0.150913 4.55813e-05 Force max component initial, final = 0.149109 3.635e-05 Final line search alpha, max atom move = 1 3.635e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33477 | 0.33477 | 0.33477 | 0.0 | 87.64 Neigh | 0.0029161 | 0.0029161 | 0.0029161 | 0.0 | 0.76 Comm | 0.0048258 | 0.0048258 | 0.0048258 | 0.0 | 1.26 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.05 Other | | 0.0392 | | | 10.26 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 253167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253167 -390.45416 -390.45416 -98.468125 -213.18334 -8.1676231 -74.053413 -390.45416 0 253200 -390.45438 -390.45438 -0.73863092 2.1342662 -2.5018683 -1.8482907 -390.45438 0 253300 -390.45439 -390.45439 -0.74282711 -0.8760989 -1.2896321 -0.062750353 -390.45439 0 253400 -390.45439 -390.45439 -0.37478744 -0.52488947 -0.069922284 -0.52955055 -390.45439 0 253500 -390.45439 -390.45439 -0.060161448 -0.054646844 -0.042496794 -0.083340705 -390.45439 0 253600 -390.45439 -390.45439 0.02108143 0.021105107 0.0078613921 0.034277791 -390.45439 0 253700 -390.45439 -390.45439 0.00048236095 -0.00023995554 0.0023966059 -0.00070956754 -390.45439 0 253800 -390.45439 -390.45439 0.00013615628 7.7009921e-05 0.00014346735 0.00018799159 -390.45439 0 253900 -390.45439 -390.45439 -8.7929807e-06 -1.5367374e-05 -1.6908207e-05 5.8966386e-06 -390.45439 0 254000 -390.45439 -390.45439 -1.1043761e-07 -8.6865107e-08 -9.7556407e-08 -1.4689132e-07 -390.45439 0 254030 -390.45439 -390.45439 -7.7887758e-09 3.4120763e-09 2.4065933e-09 -2.9184997e-08 -390.45439 0 Loop time of 1.37789 on 1 procs for 863 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454158028 -390.45438762 -390.45438762 Force two-norm initial, final = 0.272959 3.58355e-11 Force max component initial, final = 0.253647 3.47191e-11 Final line search alpha, max atom move = 1 3.47191e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 91.81 Neigh | 0.0056255 | 0.0056255 | 0.0056255 | 0.0 | 0.41 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 1.61 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.07 Other | | 0.08393 | | | 6.09 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 254030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254030 -390.42811 -390.42811 -75.470875 -185.96341 4.952103 -45.401317 -390.42811 0 254100 -390.42826 -390.42826 1.2496633 0.33692357 1.1324285 2.2796379 -390.42826 0 254200 -390.42826 -390.42826 0.40084289 0.031427754 0.23371186 0.93738906 -390.42826 0 254300 -390.42826 -390.42826 0.51144795 0.22706676 1.1189998 0.18827731 -390.42826 0 254400 -390.42826 -390.42826 0.48383573 0.10474023 -1.101644 2.4484109 -390.42826 0 254500 -390.42826 -390.42826 -0.034520158 0.0093357349 -0.090293778 -0.022602429 -390.42826 0 254600 -390.42826 -390.42826 0.14733296 0.15300413 0.10185957 0.18713519 -390.42826 0 254700 -390.42826 -390.42826 0.0015584257 0.0015593311 0.001141797 0.0019741491 -390.42826 0 254800 -390.42826 -390.42826 9.548609e-07 -2.9939289e-06 2.1409723e-06 3.7175393e-06 -390.42826 0 254885 -390.42826 -390.42826 -2.696474e-09 1.4105975e-08 -1.1978944e-08 -1.0216453e-08 -390.42826 0 Loop time of 0.794496 on 1 procs for 855 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428110007 -390.428259257 -390.428259257 Force two-norm initial, final = 0.231273 2.91404e-11 Force max component initial, final = 0.22123 1.67832e-11 Final line search alpha, max atom move = 1 1.67832e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69985 | 0.69985 | 0.69985 | 0.0 | 88.09 Neigh | 0.0061493 | 0.0061493 | 0.0061493 | 0.0 | 0.77 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.67 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.12 Other | | 0.06621 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 254885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254885 -390.40468 -390.40468 -4.0425524 -75.123003 16.812012 46.183334 -390.40468 0 254900 -390.4047 -390.4047 -1.0602362 -0.25838019 -1.9559011 -0.96642743 -390.4047 0 255000 -390.4047 -390.4047 -0.8299459 -0.6923966 -1.391607 -0.40583405 -390.4047 0 255100 -390.4047 -390.4047 -0.400903 0.05506667 -0.5180552 -0.73972048 -390.4047 0 255200 -390.4047 -390.4047 -0.26377976 -0.50126808 -0.27226555 -0.017805659 -390.4047 0 255300 -390.4047 -390.4047 -0.069752835 -0.076067282 -0.047154537 -0.086036685 -390.4047 0 255400 -390.4047 -390.4047 -0.080011694 -0.065652539 0.023821851 -0.19820439 -390.4047 0 255500 -390.4047 -390.4047 -0.079261628 -0.060648258 -0.041928012 -0.13520862 -390.4047 0 255535 -390.4047 -390.4047 0.040307573 0.079989235 0.0071027264 0.033830756 -390.4047 0 Loop time of 0.681227 on 1 procs for 650 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404681681 -390.404702444 -390.404702444 Force two-norm initial, final = 0.107499 0.000122615 Force max component initial, final = 0.0893601 9.51584e-05 Final line search alpha, max atom move = 1 9.51584e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61247 | 0.61247 | 0.61247 | 0.0 | 89.91 Neigh | 0.0020921 | 0.0020921 | 0.0020921 | 0.0 | 0.31 Comm | 0.015552 | 0.015552 | 0.015552 | 0.0 | 2.28 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.10 Other | | 0.05031 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 255535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255535 -390.38554 -390.38554 82.999497 71.961507 16.604809 160.43217 -390.38554 0 255600 -390.38571 -390.38571 -2.386336 -1.2779419 -4.9107426 -0.9703236 -390.38571 0 255700 -390.38571 -390.38571 -0.92605562 -2.430925 -0.17988666 -0.16735516 -390.38571 0 255800 -390.38571 -390.38571 -1.0221583 -1.8186349 -1.4882317 0.24039179 -390.38571 0 255900 -390.38572 -390.38572 4.9116835 3.1626204 5.3658231 6.2066069 -390.38572 0 256000 -390.38572 -390.38572 -0.39668439 -0.23729214 -0.34857203 -0.604189 -390.38572 0 256100 -390.38572 -390.38572 -0.29152401 -0.13994161 -0.48586683 -0.2487636 -390.38572 0 256200 -390.38572 -390.38572 0.086091404 -0.01931173 0.13194701 0.14563893 -390.38572 0 256300 -390.38572 -390.38572 -0.033843592 -0.02345834 -0.033114087 -0.044958348 -390.38572 0 256400 -390.38572 -390.38572 -0.011252984 -0.004501305 -0.016655986 -0.012601661 -390.38572 0 256500 -390.38572 -390.38572 -0.0075214355 -0.0058064518 -0.012450863 -0.0043069915 -390.38572 0 256600 -390.38572 -390.38572 -0.0028581101 -0.002331079 -0.0023902504 -0.003853001 -390.38572 0 256700 -390.38572 -390.38572 -1.1922098e-05 -1.4364301e-05 -9.7537556e-06 -1.1648236e-05 -390.38572 0 256800 -390.38572 -390.38572 3.9934621e-08 -9.3962439e-08 2.408085e-08 1.8968545e-07 -390.38572 0 256900 -390.38572 -390.38572 1.1630778e-08 1.3393537e-08 1.4903504e-08 6.5952927e-09 -390.38572 0 257000 -390.38572 -390.38572 1.0748875e-08 3.3936652e-09 1.000744e-08 1.8845518e-08 -390.38572 0 257066 -390.38572 -390.38572 -1.2103969e-09 -4.636469e-10 -1.5495014e-09 -1.6180426e-09 -390.38572 0 Loop time of 1.96986 on 1 procs for 1531 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385542909 -390.38571691 -390.38571691 Force two-norm initial, final = 0.212054 4.02499e-12 Force max component initial, final = 0.190835 1.92466e-12 Final line search alpha, max atom move = 1 1.92466e-12 Iterations, force evaluations = 1531 3062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7188 | 1.7188 | 1.7188 | 0.0 | 87.25 Neigh | 0.0099797 | 0.0099797 | 0.0099797 | 0.0 | 0.51 Comm | 0.073692 | 0.073692 | 0.073692 | 0.0 | 3.74 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.08 Other | | 0.1655 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 257066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257066 -390.37295 -390.37295 167.75092 207.90881 29.741796 265.60217 -390.37295 0 257100 -390.37354 -390.37354 -16.874794 -23.333519 -11.340087 -15.950776 -390.37354 0 257200 -390.37361 -390.37361 -0.40593201 -1.1017455 -0.84914076 0.73309026 -390.37361 0 257300 -390.37362 -390.37362 -0.16692584 -0.47976557 -0.24719308 0.22618114 -390.37362 0 257400 -390.37362 -390.37362 -0.26164752 -0.25617138 -0.091891887 -0.43687931 -390.37362 0 257500 -390.37362 -390.37362 0.015782488 0.084337627 -0.049809974 0.012819812 -390.37362 0 257600 -390.37362 -390.37362 0.020006319 0.0073277282 0.0316551 0.021036129 -390.37362 0 257700 -390.37362 -390.37362 3.9626503e-05 -3.9179902e-05 0.00011218281 4.5876597e-05 -390.37362 0 257800 -390.37362 -390.37362 -2.4156135e-07 9.2905167e-06 -3.8923958e-06 -6.1228049e-06 -390.37362 0 257900 -390.37362 -390.37362 2.1791433e-08 1.1068426e-08 1.6408532e-08 3.7897341e-08 -390.37362 0 258000 -390.37362 -390.37362 -2.9991116e-09 -6.0509677e-09 3.3146036e-10 -3.2778276e-09 -390.37362 0 258002 -390.37362 -390.37362 2.5908945e-09 3.3221396e-09 1.7328725e-09 2.7176714e-09 -390.37362 0 Loop time of 1.79169 on 1 procs for 936 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372945362 -390.373615585 -390.373615585 Force two-norm initial, final = 0.407225 5.80222e-12 Force max component initial, final = 0.315974 3.95243e-12 Final line search alpha, max atom move = 1 3.95243e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5876 | 1.5876 | 1.5876 | 0.0 | 88.61 Neigh | 0.014427 | 0.014427 | 0.014427 | 0.0 | 0.81 Comm | 0.056532 | 0.056532 | 0.056532 | 0.0 | 3.16 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.132 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 36 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 : 258002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258002 -390.36894 -390.36894 198.75503 255.57606 45.244742 295.4443 -390.36894 0 258100 -390.36995 -390.36995 -0.084825857 0.56042142 -0.028162209 -0.78673679 -390.36995 0 258200 -390.36996 -390.36996 0.65961119 0.92690061 1.3917051 -0.33977211 -390.36996 0 258300 -390.36996 -390.36996 1.360658 3.2739591 0.98579623 -0.17778121 -390.36996 0 258400 -390.36996 -390.36996 -0.32599137 0.41642057 -1.024538 -0.36985668 -390.36996 0 258500 -390.36996 -390.36996 -0.075871482 0.020167931 -0.20689706 -0.040885317 -390.36996 0 258600 -390.36996 -390.36996 -0.11788561 0.063651862 -0.26447753 -0.15283117 -390.36996 0 258700 -390.36996 -390.36996 -0.010338778 0.0075047447 -0.03240658 -0.0061145004 -390.36996 0 258800 -390.36996 -390.36996 -0.00064352168 -0.00015078074 -0.00035255559 -0.0014272287 -390.36996 0 258900 -390.36996 -390.36996 -0.00024441017 -0.00012887251 0.00025626436 -0.00086062235 -390.36996 0 258902 -390.36996 -390.36996 -0.0002528023 -0.0002751798 -0.00028022321 -0.00020300387 -390.36996 0 Loop time of 1.44988 on 1 procs for 900 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368944969 -390.369964685 -390.369964685 Force two-norm initial, final = 0.473084 5.4114e-07 Force max component initial, final = 0.351571 3.33631e-07 Final line search alpha, max atom move = 1 3.33631e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 88.97 Neigh | 0.027643 | 0.027643 | 0.027643 | 0.0 | 1.91 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 1.64 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1075 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 65 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 : 258902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258902 -390.37278 -390.37278 143.75538 176.71425 42.694735 211.85716 -390.37278 0 259000 -390.37338 -390.37338 1.7333349 2.5189542 0.030228175 2.6508224 -390.37338 0 259100 -390.37338 -390.37338 -0.39329474 -0.312661 -0.44717447 -0.42004876 -390.37338 0 259200 -390.37338 -390.37338 -0.49751217 -0.31747995 -1.0775063 -0.097550288 -390.37338 0 259300 -390.37338 -390.37338 0.60128117 0.20869099 0.89289306 0.70225946 -390.37338 0 259400 -390.37338 -390.37338 0.16748828 0.40521037 0.035742744 0.061511729 -390.37338 0 259500 -390.37338 -390.37338 0.006234449 0.0025248352 0.0085045968 0.0076739151 -390.37338 0 259557 -390.37338 -390.37338 -0.016014121 -0.01860839 -0.010103318 -0.019330655 -390.37338 0 Loop time of 1.00234 on 1 procs for 655 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372775996 -390.373382617 -390.373382617 Force two-norm initial, final = 0.335498 5.20221e-05 Force max component initial, final = 0.252195 2.30127e-05 Final line search alpha, max atom move = 1 2.30127e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81147 | 0.81147 | 0.81147 | 0.0 | 80.96 Neigh | 0.047315 | 0.047315 | 0.047315 | 0.0 | 4.72 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 1.73 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.07 Other | | 0.1254 | | | 12.51 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: 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 = 45 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 : 259557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259557 -390.3815 -390.3815 19.385198 10.875897 29.876848 17.402849 -390.3815 0 259600 -390.38153 -390.38153 0.31182392 0.35257157 0.64409685 -0.061196655 -390.38153 0 259700 -390.38153 -390.38153 0.056244457 0.060991037 0.078438465 0.029303869 -390.38153 0 259800 -390.38153 -390.38153 -5.9251162e-05 -0.00016229816 -0.0014516261 0.0014361707 -390.38153 0 259900 -390.38153 -390.38153 -0.001688974 -0.0011103803 -0.0017365811 -0.0022199607 -390.38153 0 260000 -390.38153 -390.38153 2.3245929e-09 2.8099043e-08 -1.0617796e-08 -1.0507468e-08 -390.38153 0 260030 -390.38153 -390.38153 3.3466001e-09 3.9835226e-08 -3.0862679e-08 1.0672539e-09 -390.38153 0 Loop time of 0.873563 on 1 procs for 473 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381501868 -390.381531059 -390.381531059 Force two-norm initial, final = 0.046409 8.10901e-11 Force max component initial, final = 0.0355763 4.74346e-11 Final line search alpha, max atom move = 1 4.74346e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77697 | 0.77697 | 0.77697 | 0.0 | 88.94 Neigh | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.17 Comm | 0.036585 | 0.036585 | 0.036585 | 0.0 | 4.19 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.05792 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 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 = 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 : 260030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260030 -390.39649 -390.39649 -144.45863 -166.14369 12.704183 -279.93637 -390.39649 0 260100 -390.40003 -390.40003 -20.91506 -1.6219662 -19.925925 -41.197289 -390.40003 0 260200 -390.4002 -390.4002 2.1307093 4.9203399 -0.96571262 2.4375006 -390.4002 0 260300 -390.40021 -390.40021 -0.77847887 -1.2294363 -0.37068372 -0.73531662 -390.40021 0 260400 -390.40021 -390.40021 -0.15089583 -0.15446053 -0.14982346 -0.14840349 -390.40021 0 260500 -390.40021 -390.40021 0.063447337 0.054149817 0.066109006 0.070083189 -390.40021 0 260600 -390.40021 -390.40021 0.057954617 0.078589192 0.033797501 0.061477159 -390.40021 0 260700 -390.40021 -390.40021 0.00082269409 0.0041549977 -0.0021416919 0.00045477642 -390.40021 0 260740 -390.40021 -390.40021 5.086574e-05 7.9948558e-05 4.396367e-05 2.8684994e-05 -390.40021 0 Loop time of 0.899906 on 1 procs for 710 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396491088 -390.400205917 -390.400205917 Force two-norm initial, final = 0.402779 3.81454e-07 Force max component initial, final = 0.333336 1.02034e-07 Final line search alpha, max atom move = 1 1.02034e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77923 | 0.77923 | 0.77923 | 0.0 | 86.59 Neigh | 0.031295 | 0.031295 | 0.031295 | 0.0 | 3.48 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.11 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.0696 | | | 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: 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 = 83 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 : 260740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260740 -390.42845 -390.42845 -152.18382 -123.58519 -10.81984 -322.14643 -390.42845 0 260800 -390.43102 -390.43102 9.2129156 29.960022 -9.2487072 6.9274323 -390.43102 0 260900 -390.43117 -390.43117 -0.27271337 -1.072989 1.6572375 -1.4023886 -390.43117 0 261000 -390.43117 -390.43117 0.48154324 0.68146273 0.72194836 0.041218637 -390.43117 0 261100 -390.43117 -390.43117 0.21030332 -0.15712244 0.80382728 -0.015794877 -390.43117 0 261200 -390.43117 -390.43117 0.28326064 -0.022209313 0.40790724 0.46408399 -390.43117 0 261300 -390.43117 -390.43117 0.11994778 -0.013672585 0.1248348 0.24868111 -390.43117 0 261400 -390.43117 -390.43117 0.065875263 0.12608681 0.073266067 -0.0017270899 -390.43117 0 261500 -390.43117 -390.43117 -0.032819132 -0.1764586 0.012435568 0.06556563 -390.43117 0 261600 -390.43117 -390.43117 -0.057470052 -0.035060756 -0.075104149 -0.062245253 -390.43117 0 261700 -390.43117 -390.43117 -0.027055551 -0.043141865 0.020612616 -0.058637405 -390.43117 0 261739 -390.43117 -390.43117 0.012164432 0.0085540952 0.0063234368 0.021615764 -390.43117 0 Loop time of 1.18386 on 1 procs for 999 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428448585 -390.431166669 -390.431166669 Force two-norm initial, final = 0.426644 3.94491e-05 Force max component initial, final = 0.383346 2.57244e-05 Final line search alpha, max atom move = 1 2.57244e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 88.93 Neigh | 0.023174 | 0.023174 | 0.023174 | 0.0 | 1.96 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 2.21 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.09 Other | | 0.08051 | | | 6.80 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: 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 = 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 : 261739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261739 -390.46007 -390.46007 -89.966579 -43.055591 -27.495769 -199.34838 -390.46007 0 261800 -390.46085 -390.46085 23.325053 23.076258 40.117499 6.7814017 -390.46085 0 261900 -390.46088 -390.46088 -0.64584151 -0.71705839 -0.54307181 -0.67739432 -390.46088 0 262000 -390.46088 -390.46088 0.39595126 0.062445843 0.19067857 0.93472938 -390.46088 0 262100 -390.46088 -390.46088 -0.0052481542 0.02837939 -0.031457957 -0.012665896 -390.46088 0 262200 -390.46088 -390.46088 0.094373499 -0.011010729 0.074013204 0.22011802 -390.46088 0 262300 -390.46088 -390.46088 -0.040547354 -0.03195258 -0.038408242 -0.051281241 -390.46088 0 262400 -390.46088 -390.46088 0.014288293 0.015327867 0.015432098 0.012104914 -390.46088 0 262500 -390.46088 -390.46088 -0.00037298451 0.0057725702 -0.0033225626 -0.0035689611 -390.46088 0 262512 -390.46088 -390.46088 -0.001712213 -0.0014914054 -0.0019248233 -0.0017204101 -390.46088 0 Loop time of 1.20321 on 1 procs for 773 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460069371 -390.460878328 -390.460878328 Force two-norm initial, final = 0.254584 3.55043e-06 Force max component initial, final = 0.237115 2.28895e-06 Final line search alpha, max atom move = 1 2.28895e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0412 | 1.0412 | 1.0412 | 0.0 | 86.53 Neigh | 0.027667 | 0.027667 | 0.027667 | 0.0 | 2.30 Comm | 0.031766 | 0.031766 | 0.031766 | 0.0 | 2.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1017 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 36 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 : 262512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262512 -390.47993 -390.47993 -25.994924 14.791266 -24.187521 -68.588517 -390.47993 0 262600 -390.48002 -390.48002 -0.0878239 0.041525979 -0.21762012 -0.087377561 -390.48002 0 262700 -390.48002 -390.48002 -0.14866871 -0.31057275 0.031990426 -0.16742381 -390.48002 0 262800 -390.48002 -390.48002 -0.55643635 -0.53761068 -0.74032953 -0.39136885 -390.48002 0 262900 -390.48002 -390.48002 2.0778678 1.9138292 2.2490431 2.0707312 -390.48002 0 263000 -390.48002 -390.48002 0.0098518775 0.014480111 0.019423824 -0.0043483019 -390.48002 0 263100 -390.48002 -390.48002 0.0024609813 0.0046933291 0.0096123069 -0.0069226923 -390.48002 0 263200 -390.48002 -390.48002 -0.00097478997 -0.00071508559 -0.00059470936 -0.001614575 -390.48002 0 263300 -390.48002 -390.48002 -3.365055e-08 -4.6778006e-08 -6.46686e-08 1.0494955e-08 -390.48002 0 263400 -390.48002 -390.48002 -6.5323404e-10 5.2750919e-09 -2.3829751e-09 -4.8518189e-09 -390.48002 0 263499 -390.48002 -390.48002 7.3708571e-09 4.612246e-09 5.8818252e-09 1.16185e-08 -390.48002 0 Loop time of 1.91506 on 1 procs for 987 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479932933 -390.480023448 -390.480023448 Force two-norm initial, final = 0.0913492 1.64735e-11 Force max component initial, final = 0.081565 1.38171e-11 Final line search alpha, max atom move = 1 1.38171e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6668 | 1.6668 | 1.6668 | 0.0 | 87.04 Neigh | 0.021516 | 0.021516 | 0.021516 | 0.0 | 1.12 Comm | 0.040911 | 0.040911 | 0.040911 | 0.0 | 2.14 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.06 Other | | 0.1846 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 263499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263499 -390.48468 -390.48468 46.47951 81.847861 -9.6400417 67.230712 -390.48468 0 263500 -390.48469 -390.48469 -28.617265 -8.9593052 -60.320824 -16.571667 -390.48469 0 263600 -390.48478 -390.48478 -1.5876618 -0.25081455 -2.5921457 -1.9200253 -390.48478 0 263700 -390.48478 -390.48478 -0.023761326 -0.024937261 -0.11555039 0.069203676 -390.48478 0 263800 -390.48478 -390.48478 0.002487746 0.001658002 0.0064051991 -0.00059996298 -390.48478 0 263900 -390.48478 -390.48478 -4.5111003e-05 -0.00013530735 -9.5512525e-05 9.5486866e-05 -390.48478 0 264000 -390.48478 -390.48478 -6.8665195e-06 -9.1001404e-06 -1.1249854e-05 -2.4956399e-07 -390.48478 0 264100 -390.48478 -390.48478 -6.7146508e-07 -3.6926754e-07 -1.6347262e-06 -1.0401451e-08 -390.48478 0 264200 -390.48478 -390.48478 -1.3761953e-09 -2.3768858e-09 -3.6410677e-10 -1.3875932e-09 -390.48478 0 264221 -390.48478 -390.48478 -4.0730696e-09 -1.7517225e-08 3.7862136e-09 1.5118025e-09 -390.48478 0 Loop time of 0.778848 on 1 procs for 722 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484684784 -390.484778682 -390.484778682 Force two-norm initial, final = 0.128835 2.16015e-11 Force max component initial, final = 0.0973267 2.08305e-11 Final line search alpha, max atom move = 1 2.08305e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65948 | 0.65948 | 0.65948 | 0.0 | 84.67 Neigh | 0.0181 | 0.0181 | 0.0181 | 0.0 | 2.32 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 2.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.11 Other | | 0.08055 | | | 10.34 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 264221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264221 -390.47511 -390.47511 65.054277 56.235565 -15.05365 153.98092 -390.47511 0 264300 -390.47557 -390.47557 9.5721359 5.564695 7.7334916 15.418221 -390.47557 0 264400 -390.47557 -390.47557 -0.33957772 -0.94049523 0.08065897 -0.1588969 -390.47557 0 264500 -390.47557 -390.47557 -0.76715228 -0.35008204 -0.80603317 -1.1453416 -390.47557 0 264600 -390.47557 -390.47557 -0.18506294 -0.29180266 -0.72920772 0.46582155 -390.47557 0 264700 -390.47557 -390.47557 -0.028686928 -0.03364987 -0.025736532 -0.026674382 -390.47557 0 264800 -390.47557 -390.47557 -0.0018116921 -0.0058950823 -0.0028314933 0.0032914993 -390.47557 0 264900 -390.47557 -390.47557 -0.0036920394 0.010163506 0.0093938734 -0.030633497 -390.47557 0 265000 -390.47557 -390.47557 0.00015662126 0.0008453333 -0.0017853626 0.0014098931 -390.47557 0 265100 -390.47557 -390.47557 3.9009338e-06 4.8440129e-06 4.7754742e-06 2.0833142e-06 -390.47557 0 265200 -390.47557 -390.47557 8.2097116e-09 -9.6787355e-08 6.3420589e-08 5.7995901e-08 -390.47557 0 265300 -390.47557 -390.47557 -5.3295461e-10 3.3760474e-10 1.9585593e-09 -3.8950279e-09 -390.47557 0 265400 -390.47557 -390.47557 3.7859656e-09 8.8268573e-09 1.8091858e-09 7.2185361e-10 -390.47557 0 265492 -390.47557 -390.47557 -1.7933358e-09 -2.1414255e-09 -2.1716015e-09 -1.0669805e-09 -390.47557 0 Loop time of 1.70819 on 1 procs for 1271 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475110269 -390.475573175 -390.475573175 Force two-norm initial, final = 0.203955 3.93454e-12 Force max component initial, final = 0.183118 2.58303e-12 Final line search alpha, max atom move = 1 2.58303e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5235 | 1.5235 | 1.5235 | 0.0 | 89.19 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 1.40 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 2.77 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0013678 | 0.0013678 | 0.0013678 | 0.0 | 0.08 Other | | 0.1118 | | | 6.54 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: 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 = 54 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 : 265492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265492 -390.45355 -390.45355 56.15775 33.128842 -47.499682 182.84409 -390.45355 0 265500 -390.45397 -390.45397 2.2627914 6.1230587 7.0086596 -6.343344 -390.45397 0 265600 -390.45417 -390.45417 -1.4083856 0.40498185 -2.7118839 -1.9182547 -390.45417 0 265700 -390.45417 -390.45417 -0.094701918 -0.37147203 0.31250556 -0.22513929 -390.45417 0 265800 -390.45417 -390.45417 0.0054789335 -0.0033454977 0.032080165 -0.012297867 -390.45417 0 265900 -390.45417 -390.45417 0.00054717537 0.0017630951 0.00011759113 -0.00023916014 -390.45417 0 266000 -390.45417 -390.45417 5.757475e-07 -2.0262531e-07 9.4317373e-07 9.8669408e-07 -390.45417 0 266100 -390.45417 -390.45417 -4.6630955e-09 -4.3144389e-08 5.4941105e-08 -2.5786002e-08 -390.45417 0 266150 -390.45417 -390.45417 4.2571936e-09 3.1081334e-09 5.9570546e-09 3.7063929e-09 -390.45417 0 Loop time of 1.06653 on 1 procs for 658 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453550446 -390.454172213 -390.454172213 Force two-norm initial, final = 0.239296 1.23772e-11 Force max component initial, final = 0.217475 7.08681e-12 Final line search alpha, max atom move = 1 7.08681e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95661 | 0.95661 | 0.95661 | 0.0 | 89.69 Neigh | 0.018072 | 0.018072 | 0.018072 | 0.0 | 1.69 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 2.23 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.08 Other | | 0.06709 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 36 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 : 266150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266150 -390.42017 -390.42017 66.688745 32.673455 -66.093433 233.48621 -390.42017 0 266200 -390.42115 -390.42115 7.0634392 5.5003377 28.685572 -12.995592 -390.42115 0 266300 -390.4212 -390.4212 0.11749553 0.017906097 0.15752654 0.17705395 -390.4212 0 266400 -390.4212 -390.4212 0.28508126 0.11848281 0.58117442 0.15558655 -390.4212 0 266500 -390.4212 -390.4212 0.25538162 0.23573887 0.04746278 0.48294322 -390.4212 0 266600 -390.4212 -390.4212 -0.11970966 -0.18698951 -0.042198708 -0.12994075 -390.4212 0 266700 -390.4212 -390.4212 0.003988467 0.0031448996 -0.0026047847 0.011425286 -390.4212 0 266800 -390.4212 -390.4212 4.1742386e-05 3.898235e-05 3.7362333e-05 4.8882476e-05 -390.4212 0 266886 -390.4212 -390.4212 6.2142599e-06 1.0854895e-05 1.230329e-05 -4.5154052e-06 -390.4212 0 Loop time of 1.37813 on 1 procs for 736 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420169241 -390.421195806 -390.421195806 Force two-norm initial, final = 0.307004 2.04541e-08 Force max component initial, final = 0.277744 1.46391e-08 Final line search alpha, max atom move = 1 1.46391e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1413 | 1.1413 | 1.1413 | 0.0 | 82.81 Neigh | 0.048055 | 0.048055 | 0.048055 | 0.0 | 3.49 Comm | 0.049365 | 0.049365 | 0.049365 | 0.0 | 3.58 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.06 Other | | 0.1385 | | | 10.05 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 266886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266886 -390.37737 -390.37737 94.07572 2.8053528 -52.080613 331.50242 -390.37737 0 266900 -390.37913 -390.37913 -72.891473 -49.766724 -28.806559 -140.10114 -390.37913 0 267000 -390.37949 -390.37949 -0.49537855 -3.8641026 2.0703067 0.3076602 -390.37949 0 267100 -390.3795 -390.3795 -0.13317126 -0.22476146 -0.05582074 -0.11893158 -390.3795 0 267200 -390.3795 -390.3795 0.36536741 0.55159429 0.39475222 0.14975571 -390.3795 0 267300 -390.3795 -390.3795 -0.0011548397 0.0041509606 0.0036081529 -0.011223633 -390.3795 0 267400 -390.3795 -390.3795 1.8328414e-05 -1.0186841e-05 -0.00012203287 0.00018720496 -390.3795 0 267500 -390.3795 -390.3795 8.5357204e-07 -4.6704572e-06 4.8748982e-06 2.3562752e-06 -390.3795 0 267600 -390.3795 -390.3795 3.3692925e-08 3.3376222e-08 2.9536931e-08 3.8165622e-08 -390.3795 0 267654 -390.3795 -390.3795 1.1055391e-09 2.6943396e-10 6.9132375e-10 2.3558595e-09 -390.3795 0 Loop time of 1.64483 on 1 procs for 768 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.377366359 -390.379496663 -390.379496663 Force two-norm initial, final = 0.423019 3.85753e-12 Force max component initial, final = 0.394397 2.8024e-12 Final line search alpha, max atom move = 1 2.8024e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4538 | 1.4538 | 1.4538 | 0.0 | 88.39 Neigh | 0.033673 | 0.033673 | 0.033673 | 0.0 | 2.05 Comm | 0.054096 | 0.054096 | 0.054096 | 0.0 | 3.29 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.1022 | | | 6.21 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 267654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267654 -390.33104 -390.33104 149.32121 -12.358747 -9.0892203 469.4116 -390.33104 0 267700 -390.33528 -390.33528 -38.729362 -36.880669 -62.300185 -17.007233 -390.33528 0 267800 -390.33549 -390.33549 -0.24421339 -3.8030448 -2.1115015 5.1819062 -390.33549 0 267900 -390.33554 -390.33554 0.16032337 0.096932951 -0.66470997 1.0487471 -390.33554 0 268000 -390.33554 -390.33554 -0.31312156 -0.46698582 -0.43672716 -0.035651705 -390.33554 0 268100 -390.33554 -390.33554 0.33353421 -0.16673887 0.80922719 0.35811431 -390.33554 0 268200 -390.33554 -390.33554 0.13547425 -0.010227877 0.24248999 0.17416064 -390.33554 0 268214 -390.33554 -390.33554 0.039687948 0.015018102 0.055383769 0.048661972 -390.33554 0 Loop time of 1.10405 on 1 procs for 560 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331035967 -390.335544005 -390.335544005 Force two-norm initial, final = 0.592104 0.00012847 Force max component initial, final = 0.558594 6.59292e-05 Final line search alpha, max atom move = 1 6.59292e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97949 | 0.97949 | 0.97949 | 0.0 | 88.72 Neigh | 0.048208 | 0.048208 | 0.048208 | 0.0 | 4.37 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 2.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.04368 | | | 3.96 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 78 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 : 268214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268214 -390.29059 -390.29059 216.44464 32.928285 42.545138 573.86049 -390.29059 0 268300 -390.29743 -390.29743 3.6917265 2.3916668 10.337006 -1.6534935 -390.29743 0 268400 -390.29755 -390.29755 -3.3204396 -3.1665596 -2.8851248 -3.9096345 -390.29755 0 268500 -390.29755 -390.29755 0.16963931 1.2714826 -2.3565416 1.5939769 -390.29755 0 268600 -390.29755 -390.29755 -0.018777524 -0.089360432 -0.0062410638 0.039268925 -390.29755 0 268700 -390.29755 -390.29755 8.2450976e-05 0.0034857724 -0.00023579993 -0.0030026195 -390.29755 0 268800 -390.29755 -390.29755 0.0012222413 0.0012287879 0.00098424789 0.001453688 -390.29755 0 268900 -390.29755 -390.29755 9.0195436e-05 8.4054908e-05 0.00010957848 7.6952921e-05 -390.29755 0 269000 -390.29755 -390.29755 1.1786163e-07 3.0907375e-07 6.1723746e-07 -5.7272633e-07 -390.29755 0 269100 -390.29755 -390.29755 -3.1071071e-09 -7.8992026e-08 3.3323758e-08 3.6346946e-08 -390.29755 0 269200 -390.29755 -390.29755 -9.2915721e-09 -4.0007433e-09 -8.4442576e-09 -1.5429715e-08 -390.29755 0 269212 -390.29755 -390.29755 -5.3746508e-09 -2.3694041e-09 -1.11025e-08 -2.6520482e-09 -390.29755 0 Loop time of 1.88174 on 1 procs for 998 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290588225 -390.297547584 -390.297547584 Force two-norm initial, final = 0.72617 1.46142e-11 Force max component initial, final = 0.683143 1.32223e-11 Final line search alpha, max atom move = 1 1.32223e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6255 | 1.6255 | 1.6255 | 0.0 | 86.38 Neigh | 0.038416 | 0.038416 | 0.038416 | 0.0 | 2.04 Comm | 0.058093 | 0.058093 | 0.058093 | 0.0 | 3.09 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.06 Other | | 0.1585 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 58 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 : 269212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269212 -390.26022 -390.26022 187.12169 89.772015 44.170286 427.42278 -390.26022 0 269300 -390.264 -390.264 13.328975 24.046052 14.431922 1.5089503 -390.264 0 269400 -390.26401 -390.26401 -0.0034622384 0.018592241 0.016358241 -0.045337198 -390.26401 0 269500 -390.26401 -390.26401 -0.037125995 -0.15332467 0.35961592 -0.31766924 -390.26401 0 269600 -390.26401 -390.26401 0.0027979688 -0.0039891871 -0.00084669235 0.013229786 -390.26401 0 269700 -390.26401 -390.26401 -0.0015455322 0.0079005707 -0.0076653829 -0.0048717844 -390.26401 0 269800 -390.26401 -390.26401 -0.0014690991 -0.0019593077 -0.00086076406 -0.0015872256 -390.26401 0 269900 -390.26401 -390.26401 -1.7279974e-05 2.7125382e-05 -6.546473e-05 -1.3500573e-05 -390.26401 0 270000 -390.26401 -390.26401 1.5070818e-08 3.7354728e-08 -4.8987144e-08 5.6844872e-08 -390.26401 0 270056 -390.26401 -390.26401 -1.4744107e-09 1.8768592e-10 -1.3164538e-09 -3.2944643e-09 -390.26401 0 Loop time of 1.65771 on 1 procs for 844 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.260216171 -390.26401027 -390.26401027 Force two-norm initial, final = 0.557466 8.70299e-12 Force max component initial, final = 0.509083 3.92399e-12 Final line search alpha, max atom move = 1 3.92399e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3863 | 1.3863 | 1.3863 | 0.0 | 83.63 Neigh | 0.051357 | 0.051357 | 0.051357 | 0.0 | 3.10 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 3.13 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.05 Other | | 0.1671 | | | 10.08 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 78 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 : 270056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270056 -390.22469 -390.22469 170.68102 105.94738 44.563812 361.53188 -390.22469 0 270100 -390.22732 -390.22732 17.386 -0.013171171 38.383573 13.7876 -390.22732 0 270200 -390.22738 -390.22738 4.0964176 2.5439254 5.6358725 4.1094549 -390.22738 0 270300 -390.22739 -390.22739 0.020188342 0.0409079 0.122454 -0.10279688 -390.22739 0 270400 -390.22739 -390.22739 -0.15660991 0.092317437 -0.051815017 -0.51033215 -390.22739 0 270500 -390.22739 -390.22739 -0.0014006506 0.00067054879 -0.0035405406 -0.00133196 -390.22739 0 270600 -390.22739 -390.22739 -8.867538e-05 0.0001658048 -0.0020001127 0.0015682818 -390.22739 0 270700 -390.22739 -390.22739 -1.0857328e-05 6.1019358e-06 -5.0964132e-05 1.2290212e-05 -390.22739 0 270800 -390.22739 -390.22739 -8.3936233e-07 1.9545333e-07 4.6852421e-06 -7.3987825e-06 -390.22739 0 270900 -390.22739 -390.22739 -1.5095936e-11 -1.6791038e-09 1.4512148e-09 1.8260112e-10 -390.22739 0 270945 -390.22739 -390.22739 1.7737397e-09 1.5897977e-09 2.2125638e-09 1.5188575e-09 -390.22739 0 Loop time of 1.44672 on 1 procs for 889 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.224685051 -390.227386293 -390.227386293 Force two-norm initial, final = 0.48172 4.07411e-12 Force max component initial, final = 0.430753 2.63678e-12 Final line search alpha, max atom move = 1 2.63678e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2086 | 1.2086 | 1.2086 | 0.0 | 83.54 Neigh | 0.052326 | 0.052326 | 0.052326 | 0.0 | 3.62 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 2.87 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.143 | | | 9.89 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: 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 = 74 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 : 270945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270945 -390.18408 -390.18408 196.90672 121.9748 54.871604 413.87376 -390.18408 0 271000 -390.18711 -390.18711 7.1557742 15.466358 -0.84856422 6.8495288 -390.18711 0 271100 -390.18718 -390.18718 -0.065060295 -0.033927879 -0.45449503 0.29324202 -390.18718 0 271200 -390.18718 -390.18718 0.30807664 0.13063025 0.35339391 0.44020575 -390.18718 0 271300 -390.18718 -390.18718 0.0046488267 -0.059866842 0.04271294 0.031100383 -390.18718 0 271400 -390.18718 -390.18718 0.0010111701 -0.00199493 0.00027666251 0.0047517778 -390.18718 0 271500 -390.18718 -390.18718 -0.0010787002 -0.0017063262 0.014355897 -0.015885671 -390.18718 0 271600 -390.18718 -390.18718 -0.00060186209 -0.00090352544 -0.0018567287 0.00095466788 -390.18718 0 271700 -390.18718 -390.18718 0.00022293957 0.00024812235 0.00015170034 0.00026899603 -390.18718 0 271800 -390.18718 -390.18718 -1.1643152e-06 -1.6003904e-06 -1.0934151e-06 -7.9914028e-07 -390.18718 0 271900 -390.18718 -390.18718 8.4921306e-09 1.0888976e-07 -1.4112958e-07 5.7716211e-08 -390.18718 0 272000 -390.18718 -390.18718 -9.4768856e-09 -9.1843458e-09 -9.3006389e-09 -9.9456721e-09 -390.18718 0 272034 -390.18718 -390.18718 -2.738716e-09 2.0639663e-09 -3.0350297e-09 -7.2450846e-09 -390.18718 0 Loop time of 1.0593 on 1 procs for 1089 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.18407914 -390.187184122 -390.187184122 Force two-norm initial, final = 0.545812 9.95632e-12 Force max component initial, final = 0.493262 8.63545e-12 Final line search alpha, max atom move = 1 8.63545e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92312 | 0.92312 | 0.92312 | 0.0 | 87.14 Neigh | 0.01988 | 0.01988 | 0.01988 | 0.0 | 1.88 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 2.63 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.11 Other | | 0.08699 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 272034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272034 -390.1437 -390.1437 230.36855 141.5413 59.571127 489.99321 -390.1437 0 272100 -390.14754 -390.14754 -13.67726 -10.479267 -23.076113 -7.4763999 -390.14754 0 272200 -390.14765 -390.14765 -3.0156861 -4.8475524 -2.3579615 -1.8415445 -390.14765 0 272300 -390.14766 -390.14766 0.77392601 1.2459511 0.68887059 0.38695637 -390.14766 0 272400 -390.14766 -390.14766 -0.013594406 -0.38922398 0.022432903 0.32600786 -390.14766 0 272500 -390.14766 -390.14766 -0.074121993 0.041514518 -0.26303725 -0.00084325195 -390.14766 0 272600 -390.14766 -390.14766 -0.071298357 -0.16472735 -0.046424826 -0.0027428908 -390.14766 0 272700 -390.14766 -390.14766 -0.095200838 -0.1287573 -0.15837957 0.0015343585 -390.14766 0 272800 -390.14766 -390.14766 -0.10431211 -0.11898704 0.089476766 -0.28342607 -390.14766 0 272900 -390.14766 -390.14766 -0.022740851 0.0050131862 -0.022620203 -0.050615537 -390.14766 0 272995 -390.14766 -390.14766 0.015719698 0.0351101 0.010306456 0.0017425373 -390.14766 0 Loop time of 1.86566 on 1 procs for 961 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.143701268 -390.147660344 -390.147660344 Force two-norm initial, final = 0.637351 4.39029e-05 Force max component initial, final = 0.584187 4.18769e-05 Final line search alpha, max atom move = 1 4.18769e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5831 | 1.5831 | 1.5831 | 0.0 | 84.85 Neigh | 0.10584 | 0.10584 | 0.10584 | 0.0 | 5.67 Comm | 0.043743 | 0.043743 | 0.043743 | 0.0 | 2.34 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.06 Other | | 0.1318 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272995 -390.11048 -390.11048 252.4195 170.59846 51.605379 535.05467 -390.11048 0 273000 -390.11297 -390.11297 118.50038 -73.287103 -243.22371 672.01197 -390.11297 0 273100 -390.11503 -390.11503 -12.386735 -15.253027 -11.670823 -10.236356 -390.11503 0 273200 -390.11508 -390.11508 -0.94273502 -2.0112571 0.40784557 -1.2247935 -390.11508 0 273300 -390.11508 -390.11508 -0.30604734 -0.00047134688 -0.46343639 -0.45423428 -390.11508 0 273400 -390.11508 -390.11508 -1.1140346 -2.5152986 1.0328547 -1.8596598 -390.11508 0 273500 -390.11508 -390.11508 -0.017285261 -0.012929844 -0.0049925737 -0.033933367 -390.11508 0 273600 -390.11508 -390.11508 -0.033331989 -0.016474995 -0.073591453 -0.0099295192 -390.11508 0 273700 -390.11508 -390.11508 -0.0031318823 -0.001546668 -0.0049853512 -0.0028636278 -390.11508 0 273800 -390.11508 -390.11508 -0.00057414136 0.0010646388 -0.00029685345 -0.0024902094 -390.11508 0 273900 -390.11508 -390.11508 -0.00068517386 -0.00082776127 -0.00068046993 -0.00054729039 -390.11508 0 274000 -390.11508 -390.11508 -0.00092710458 -0.0003692838 -0.0011956705 -0.0012163595 -390.11508 0 274011 -390.11508 -390.11508 0.00028799184 0.00011803085 0.00050208168 0.00024386299 -390.11508 0 Loop time of 1.96469 on 1 procs for 1016 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.110483382 -390.115077369 -390.115077369 Force two-norm initial, final = 0.694289 6.88795e-07 Force max component initial, final = 0.638197 5.99205e-07 Final line search alpha, max atom move = 1 5.99205e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7294 | 1.7294 | 1.7294 | 0.0 | 88.02 Neigh | 0.037897 | 0.037897 | 0.037897 | 0.0 | 1.93 Comm | 0.030364 | 0.030364 | 0.030364 | 0.0 | 1.55 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.1656 | | | 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: 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 = 80 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 : 274011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274011 -390.0894 -390.0894 244.53469 198.58571 31.779636 503.23873 -390.0894 0 274100 -390.09347 -390.09347 3.4247956 4.0613545 -1.6163902 7.8294225 -390.09347 0 274200 -390.09353 -390.09353 -0.48007191 -0.37129421 1.5697658 -2.6386873 -390.09353 0 274300 -390.09353 -390.09353 -0.27048452 -0.054025901 -0.48921444 -0.26821323 -390.09353 0 274400 -390.09353 -390.09353 0.17851172 0.68233303 -0.29862097 0.15182312 -390.09353 0 274500 -390.09354 -390.09354 -0.24742737 -0.49955698 -0.22993537 -0.012789756 -390.09354 0 274600 -390.09354 -390.09354 -0.2123393 -0.40243219 0.005015179 -0.23960088 -390.09354 0 274700 -390.09354 -390.09354 -0.041553179 -0.039686848 -0.0027510024 -0.082221688 -390.09354 0 274800 -390.09354 -390.09354 -0.024037587 -0.12935149 -0.0045222459 0.061760975 -390.09354 0 274900 -390.09354 -390.09354 -0.001362266 0.0014646243 -0.0053269771 -0.00022444537 -390.09354 0 275000 -390.09354 -390.09354 -4.4469462e-05 -4.1609157e-05 -4.0006332e-05 -5.1792896e-05 -390.09354 0 275100 -390.09354 -390.09354 -8.5855613e-09 -1.5788224e-08 2.9754723e-09 -1.2943932e-08 -390.09354 0 275181 -390.09354 -390.09354 3.1172558e-09 5.0784375e-09 1.0146027e-09 3.2587272e-09 -390.09354 0 Loop time of 1.7101 on 1 procs for 1170 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.089396134 -390.093535252 -390.093535252 Force two-norm initial, final = 0.663514 1.43187e-11 Force max component initial, final = 0.600579 6.0632e-12 Final line search alpha, max atom move = 1 6.0632e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 87.05 Neigh | 0.041069 | 0.041069 | 0.041069 | 0.0 | 2.40 Comm | 0.046013 | 0.046013 | 0.046013 | 0.0 | 2.69 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.08 Other | | 0.1329 | | | 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: 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 = 87 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 : 275181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275181 -390.08002 -390.08002 201.07748 198.6215 8.3797276 396.23121 -390.08002 0 275200 -390.08198 -390.08198 47.804216 46.794935 48.530015 48.087697 -390.08198 0 275300 -390.08254 -390.08254 -6.0306279 2.6167711 -9.9433146 -10.76534 -390.08254 0 275400 -390.08255 -390.08255 -1.1725362 -2.3853887 -0.67111034 -0.46110954 -390.08255 0 275500 -390.08255 -390.08255 -0.33791153 -0.59195296 0.41965371 -0.84143533 -390.08255 0 275600 -390.08255 -390.08255 -0.055075435 0.13514434 -0.3052572 0.0048865533 -390.08255 0 275700 -390.08255 -390.08255 0.030571254 0.20543052 -0.16976343 0.056046674 -390.08255 0 275800 -390.08255 -390.08255 -0.11413316 -0.27302288 -0.062886158 -0.0064904597 -390.08255 0 275900 -390.08255 -390.08255 -0.0032674097 -0.0022005775 -0.0052100056 -0.002391646 -390.08255 0 276000 -390.08255 -390.08255 -0.00016610892 -0.00075473246 0.00070081563 -0.00044440993 -390.08255 0 276100 -390.08255 -390.08255 -0.00068462116 -0.00076409819 -0.00053819696 -0.00075156831 -390.08255 0 276200 -390.08255 -390.08255 -1.7530457e-05 -3.3331068e-06 0.00013921532 -0.00018847358 -390.08255 0 276300 -390.08255 -390.08255 -1.3528828e-05 -2.0239762e-05 -7.7558978e-06 -1.2590823e-05 -390.08255 0 276400 -390.08255 -390.08255 -4.1109244e-09 3.4948965e-08 -1.1138469e-07 6.4102955e-08 -390.08255 0 276500 -390.08255 -390.08255 -1.9125383e-09 -3.4425347e-10 -4.1231672e-10 -4.9810448e-09 -390.08255 0 276563 -390.08255 -390.08255 -5.7918535e-10 -4.9239699e-10 -1.827694e-10 -1.0623896e-09 -390.08255 0 Loop time of 2.2604 on 1 procs for 1382 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.080024612 -390.082550123 -390.082550123 Force two-norm initial, final = 0.540226 1.71448e-12 Force max component initial, final = 0.473147 1.26872e-12 Final line search alpha, max atom move = 1 1.26872e-12 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8358 | 1.8358 | 1.8358 | 0.0 | 81.22 Neigh | 0.085543 | 0.085543 | 0.085543 | 0.0 | 3.78 Comm | 0.073995 | 0.073995 | 0.073995 | 0.0 | 3.27 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.07 Other | | 0.263 | | | 11.64 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: 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 = 62 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 : 276563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276563 -390.07764 -390.07764 118.73249 145.44371 -13.997314 224.75106 -390.07764 0 276600 -390.07833 -390.07833 -33.003328 -43.158317 -18.255733 -37.595935 -390.07833 0 276700 -390.07841 -390.07841 3.4902859 1.8420578 5.7381916 2.8906084 -390.07841 0 276800 -390.07841 -390.07841 0.16030313 0.61287898 0.18769459 -0.31966417 -390.07841 0 276900 -390.07841 -390.07841 -0.04331177 0.19824079 -0.025065373 -0.30311073 -390.07841 0 276934 -390.07841 -390.07841 -0.011900097 -0.015606007 0.004059361 -0.024153646 -390.07841 0 Loop time of 0.729008 on 1 procs for 371 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077637099 -390.078413126 -390.078413126 Force two-norm initial, final = 0.32524 8.75833e-05 Force max component initial, final = 0.268507 2.88574e-05 Final line search alpha, max atom move = 1 2.88574e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59758 | 0.59758 | 0.59758 | 0.0 | 81.97 Neigh | 0.036395 | 0.036395 | 0.036395 | 0.0 | 4.99 Comm | 0.02564 | 0.02564 | 0.02564 | 0.0 | 3.52 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.06884 | | | 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: 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 = 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 : 276934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276934 -390.07807 -390.07807 18.03392 52.619465 -38.309492 39.791788 -390.07807 0 277000 -390.07808 -390.07808 -0.47816609 -0.21591906 -0.65390102 -0.56467821 -390.07808 0 277100 -390.07808 -390.07808 -0.45734339 -0.39435941 -0.12290882 -0.85476195 -390.07808 0 277200 -390.07808 -390.07808 -0.24316026 -0.33150709 -0.051052705 -0.34692098 -390.07808 0 277300 -390.07808 -390.07808 -0.015665567 -0.031754717 -0.022677447 0.0074354618 -390.07808 0 277400 -390.07808 -390.07808 -0.00054061504 -0.00076996638 -0.00074341541 -0.00010846332 -390.07808 0 277500 -390.07808 -390.07808 -8.2585784e-08 3.8470293e-06 2.1308541e-06 -6.2256407e-06 -390.07808 0 277600 -390.07808 -390.07808 1.8739604e-08 1.885702e-08 6.1481738e-08 -2.4119945e-08 -390.07808 0 277700 -390.07808 -390.07808 1.6521626e-09 3.2261952e-09 1.872715e-09 -1.4242245e-10 -390.07808 0 277800 -390.07808 -390.07808 3.0378312e-09 5.7455313e-09 3.6251626e-09 -2.572003e-10 -390.07808 0 277832 -390.07808 -390.07808 5.4533329e-10 3.5001797e-10 1.0681215e-09 2.1786043e-10 -390.07808 0 Loop time of 0.933227 on 1 procs for 898 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.078066538 -390.078080037 -390.078080037 Force two-norm initial, final = 0.091272 1.81375e-12 Force max component initial, final = 0.0628809 1.27656e-12 Final line search alpha, max atom move = 1 1.27656e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82104 | 0.82104 | 0.82104 | 0.0 | 87.98 Neigh | 0.0028379 | 0.0028379 | 0.0028379 | 0.0 | 0.30 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 2.35 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.08628 | | | 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: 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 : 277832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277832 -390.08079 -390.08079 -82.71002 -44.340248 -59.47495 -144.31486 -390.08079 0 277900 -390.08128 -390.08128 0.21177294 -2.4436278 8.0717284 -4.9927818 -390.08128 0 278000 -390.0813 -390.0813 -0.28221192 0.2901447 -0.64929101 -0.48748945 -390.0813 0 278100 -390.0813 -390.0813 -0.022846898 -0.0042276808 -0.025873853 -0.03843916 -390.0813 0 278200 -390.0813 -390.0813 0.00010960731 0.0013159058 -0.0029625762 0.0019754923 -390.0813 0 278300 -390.0813 -390.0813 6.3954567e-06 4.2328642e-05 -1.4519441e-05 -8.622831e-06 -390.0813 0 278400 -390.0813 -390.0813 -1.6152989e-09 3.9880537e-09 8.0891349e-09 -1.6923085e-08 -390.0813 0 278500 -390.0813 -390.0813 -5.2324562e-09 -1.5706359e-08 1.2057072e-08 -1.2048082e-08 -390.0813 0 278534 -390.0813 -390.0813 1.2714136e-10 -8.9595334e-10 1.9498154e-10 1.0823959e-09 -390.0813 0 Loop time of 0.839465 on 1 procs for 702 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.080789872 -390.08129598 -390.08129598 Force two-norm initial, final = 0.200095 3.52926e-12 Force max component initial, final = 0.172464 1.29345e-12 Final line search alpha, max atom move = 1 1.29345e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73066 | 0.73066 | 0.73066 | 0.0 | 87.04 Neigh | 0.016133 | 0.016133 | 0.016133 | 0.0 | 1.92 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 2.14 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.07381 | | | 8.79 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 278534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278534 -390.08874 -390.08874 -165.35637 -109.86989 -72.241372 -313.95784 -390.08874 0 278600 -390.09076 -390.09076 -3.9990498 1.541138 -7.4135252 -6.1247621 -390.09076 0 278700 -390.09082 -390.09082 -0.064277284 -0.30049796 0.58213 -0.47446389 -390.09082 0 278800 -390.09082 -390.09082 -0.73555293 -1.1183965 -0.48015643 -0.60810581 -390.09082 0 278900 -390.09082 -390.09082 -0.10029324 -0.13903175 -0.11591932 -0.045928657 -390.09082 0 279000 -390.09082 -390.09082 0.1472101 0.19609436 0.10577926 0.13975667 -390.09082 0 279100 -390.09082 -390.09082 0.069714717 0.090742526 0.029269687 0.089131937 -390.09082 0 279200 -390.09082 -390.09082 0.040892917 0.025890724 0.055976784 0.040811244 -390.09082 0 279300 -390.09082 -390.09082 0.013903403 0.025762963 0.012495979 0.0034512687 -390.09082 0 279400 -390.09082 -390.09082 0.025891639 0.0074771183 0.046017735 0.024180065 -390.09082 0 279500 -390.09082 -390.09082 0.084568595 0.013235131 0.1166045 0.12386615 -390.09082 0 279600 -390.09082 -390.09082 0.0023663826 0.0097655054 0.016586266 -0.019252623 -390.09082 0 279700 -390.09082 -390.09082 -0.00026337373 0.00015415029 -0.0009168473 -2.7424168e-05 -390.09082 0 279800 -390.09082 -390.09082 -2.1583159e-05 7.403383e-06 -2.8822003e-05 -4.3330857e-05 -390.09082 0 279900 -390.09082 -390.09082 5.9105237e-05 1.6056247e-05 8.0762423e-05 8.0497042e-05 -390.09082 0 279994 -390.09082 -390.09082 1.2354696e-09 -4.534791e-08 8.0784377e-09 4.0975881e-08 -390.09082 0 Loop time of 2.00199 on 1 procs for 1460 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.088740298 -390.090823094 -390.090823094 Force two-norm initial, final = 0.417953 1.43456e-09 Force max component initial, final = 0.375115 3.8287e-10 Final line search alpha, max atom move = 1 3.8287e-10 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7977 | 1.7977 | 1.7977 | 0.0 | 89.79 Neigh | 0.029346 | 0.029346 | 0.029346 | 0.0 | 1.47 Comm | 0.048398 | 0.048398 | 0.048398 | 0.0 | 2.42 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.08 Other | | 0.1247 | | | 6.23 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 72 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 : 279994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279994 -390.10669 -390.10669 -223.859 -143.78283 -81.390234 -446.40393 -390.10669 0 280000 -390.10879 -390.10879 191.60322 198.4869 36.640612 339.68215 -390.10879 0 280100 -390.11058 -390.11058 0.19634624 -2.3616054 3.4537035 -0.50305943 -390.11058 0 280200 -390.11061 -390.11061 -0.10087043 -0.72997677 0.41195118 0.015414314 -390.11061 0 280300 -390.11061 -390.11061 0.10685549 0.10666316 0.14167926 0.07222405 -390.11061 0 280400 -390.11061 -390.11061 0.0083225733 0.0077402711 0.034614914 -0.017387465 -390.11061 0 280500 -390.11061 -390.11061 0.01164653 -0.0044409474 0.02612129 0.013259246 -390.11061 0 280600 -390.11061 -390.11061 0.020590051 0.01113184 0.015849475 0.034788839 -390.11061 0 280700 -390.11061 -390.11061 0.001312921 0.0029187487 0.0024908642 -0.0014708499 -390.11061 0 280800 -390.11061 -390.11061 3.8121527e-07 -8.0235094e-06 3.8468056e-06 5.3203496e-06 -390.11061 0 280900 -390.11061 -390.11061 -2.3534139e-07 -1.9283746e-07 -2.8717234e-07 -2.2601436e-07 -390.11061 0 281000 -390.11061 -390.11061 -4.8340176e-09 -1.497318e-09 -1.4997102e-10 -1.2854764e-08 -390.11061 0 281100 -390.11061 -390.11061 1.1421438e-09 6.8029526e-10 1.9791951e-09 7.6694111e-10 -390.11061 0 281118 -390.11061 -390.11061 4.4419459e-09 -3.3758997e-09 1.3284206e-08 3.4175317e-09 -390.11061 0 Loop time of 1.52725 on 1 procs for 1124 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.106690863 -390.110609261 -390.110609261 Force two-norm initial, final = 0.584521 1.69608e-11 Force max component initial, final = 0.533131 1.58562e-11 Final line search alpha, max atom move = 1 1.58562e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2809 | 1.2809 | 1.2809 | 0.0 | 83.87 Neigh | 0.086074 | 0.086074 | 0.086074 | 0.0 | 5.64 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 2.83 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.07 Other | | 0.1158 | | | 7.58 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 77 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 : 281118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281118 -390.1377 -390.1377 -261.09501 -160.23391 -91.441878 -531.60924 -390.1377 0 281200 -390.1425 -390.1425 44.224287 46.099994 21.191137 65.38173 -390.1425 0 281300 -390.14263 -390.14263 4.9347314 -5.8339419 13.685597 6.9525394 -390.14263 0 281400 -390.14264 -390.14264 -0.9852411 -0.38359327 -2.1340375 -0.43809255 -390.14264 0 281500 -390.14264 -390.14264 0.25831436 0.74229814 -0.90463729 0.93728224 -390.14264 0 281600 -390.14264 -390.14264 0.23358702 0.046239316 0.087098124 0.56742362 -390.14264 0 281700 -390.14264 -390.14264 0.092128798 0.067957565 0.050796732 0.1576321 -390.14264 0 281800 -390.14264 -390.14264 0.10637203 0.12922171 0.15166411 0.038230271 -390.14264 0 281872 -390.14264 -390.14264 -0.016423318 -0.010399402 0.01205584 -0.050926393 -390.14264 0 Loop time of 1.06217 on 1 procs for 754 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.137698926 -390.142644063 -390.142644063 Force two-norm initial, final = 0.6913 8.16414e-05 Force max component initial, final = 0.634534 6.0781e-05 Final line search alpha, max atom move = 1 6.0781e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8613 | 0.8613 | 0.8613 | 0.0 | 81.09 Neigh | 0.067448 | 0.067448 | 0.067448 | 0.0 | 6.35 Comm | 0.030224 | 0.030224 | 0.030224 | 0.0 | 2.85 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.08 Other | | 0.1023 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281872 -390.18021 -390.18021 -277.73142 -168.82018 -99.054016 -565.32007 -390.18021 0 281900 -390.18457 -390.18457 10.475634 13.894955 8.1803924 9.3515535 -390.18457 0 282000 -390.18505 -390.18505 -40.657304 -31.986755 -20.940191 -69.044967 -390.18505 0 282100 -390.18507 -390.18507 -1.0862842 -1.424606 -0.7622975 -1.0719492 -390.18507 0 282200 -390.18507 -390.18507 -0.39581308 -0.036828278 -0.67524399 -0.47536697 -390.18507 0 282300 -390.18507 -390.18507 3.221867 6.2515382 2.6154195 0.79864316 -390.18507 0 282400 -390.18507 -390.18507 0.15807869 0.31036485 0.10278701 0.06108421 -390.18507 0 282500 -390.18507 -390.18507 0.24563516 0.24067056 0.42907747 0.067157469 -390.18507 0 282600 -390.18507 -390.18507 0.0059983218 -0.016537683 0.055547095 -0.021014448 -390.18507 0 282700 -390.18507 -390.18507 0.033691805 0.059519875 0.042155284 -0.00059974275 -390.18507 0 282800 -390.18507 -390.18507 0.003190787 0.0024197133 0.0025335579 0.0046190899 -390.18507 0 282900 -390.18507 -390.18507 0.0065395812 0.0021038513 0.009668971 0.0078459212 -390.18507 0 282937 -390.18507 -390.18507 -0.00084912026 -0.00067756171 -0.0010349381 -0.00083486093 -390.18507 0 Loop time of 2.05673 on 1 procs for 1065 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.180206238 -390.185071968 -390.185071968 Force two-norm initial, final = 0.734827 1.97128e-06 Force max component initial, final = 0.674382 1.23396e-06 Final line search alpha, max atom move = 1 1.23396e-06 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7922 | 1.7922 | 1.7922 | 0.0 | 87.14 Neigh | 0.053731 | 0.053731 | 0.053731 | 0.0 | 2.61 Comm | 0.067918 | 0.067918 | 0.067918 | 0.0 | 3.30 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.05 Other | | 0.1415 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 282937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282937 -390.22933 -390.22933 -274.06524 -166.85925 -97.591641 -557.74482 -390.22933 0 283000 -390.23351 -390.23351 -60.968211 -71.950137 -77.297719 -33.656775 -390.23351 0 283100 -390.23357 -390.23357 -0.087075133 0.0086110406 0.59744942 -0.86728586 -390.23357 0 283200 -390.23357 -390.23357 -0.80113552 -1.6511616 -0.56900507 -0.18323989 -390.23357 0 283300 -390.23357 -390.23357 -0.61216818 -0.95758654 0.0031541017 -0.8820721 -390.23357 0 283400 -390.23357 -390.23357 -0.44125832 -0.95496858 -0.21269111 -0.15611527 -390.23357 0 283500 -390.23357 -390.23357 -0.19397676 -0.020076655 -0.3844031 -0.17745053 -390.23357 0 283600 -390.23357 -390.23357 -0.084387057 -0.14172037 -0.073361927 -0.038078876 -390.23357 0 283667 -390.23357 -390.23357 0.013019365 -0.0015829827 0.024372667 0.016268412 -390.23357 0 Loop time of 1.21535 on 1 procs for 730 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.229328874 -390.233571271 -390.233571271 Force two-norm initial, final = 0.724731 6.19639e-05 Force max component initial, final = 0.66499 2.90459e-05 Final line search alpha, max atom move = 1 2.90459e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 83.54 Neigh | 0.062007 | 0.062007 | 0.062007 | 0.0 | 5.10 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 1.67 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.1168 | | | 9.61 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 77 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 : 283667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283667 -390.28056 -390.28056 -257.04066 -153.54562 -83.707146 -533.86923 -390.28056 0 283700 -390.28418 -390.28418 4.44584 2.0122969 67.672974 -56.347751 -390.28418 0 283800 -390.28441 -390.28441 -1.5994188 -1.5056716 -3.8856323 0.59304758 -390.28441 0 283900 -390.28441 -390.28441 0.49826907 0.14755964 0.51176788 0.83547969 -390.28441 0 284000 -390.28441 -390.28441 -0.24975655 -0.65659749 -0.080917079 -0.011755066 -390.28441 0 284100 -390.28441 -390.28441 -0.12413675 -0.13649506 -0.077506877 -0.15840831 -390.28441 0 284200 -390.28441 -390.28441 -0.092044393 -0.09309819 0.0099858023 -0.19302079 -390.28441 0 284300 -390.28441 -390.28441 -0.095535713 -0.056612054 -0.098671512 -0.13132357 -390.28441 0 284400 -390.28441 -390.28441 -0.13630163 -0.090910697 -0.17127916 -0.14671502 -390.28441 0 284500 -390.28441 -390.28441 -0.027137311 -0.0064981979 -0.065745937 -0.0091677965 -390.28441 0 284600 -390.28441 -390.28441 -0.0013296747 -0.0026473917 -0.0027886721 0.0014470398 -390.28441 0 284700 -390.28441 -390.28441 -0.0086748086 -0.0049626492 -0.011249738 -0.0098120389 -390.28441 0 284800 -390.28441 -390.28441 -0.0001037708 -0.00046632765 0.00031344639 -0.00015843112 -390.28441 0 284900 -390.28441 -390.28441 -5.2855644e-07 -1.7405655e-07 -1.1975616e-06 -2.1405122e-07 -390.28441 0 285000 -390.28441 -390.28441 1.3807619e-08 1.367563e-08 1.0402629e-08 1.7344597e-08 -390.28441 0 285039 -390.28441 -390.28441 2.8294457e-08 2.8839081e-08 8.5716938e-09 4.7472596e-08 -390.28441 0 Loop time of 2.26736 on 1 procs for 1372 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280562134 -390.284414207 -390.284414207 Force two-norm initial, final = 0.690372 6.70983e-11 Force max component initial, final = 0.636224 5.65721e-11 Final line search alpha, max atom move = 1 5.65721e-11 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9493 | 1.9493 | 1.9493 | 0.0 | 85.97 Neigh | 0.059739 | 0.059739 | 0.059739 | 0.0 | 2.63 Comm | 0.057596 | 0.057596 | 0.057596 | 0.0 | 2.54 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.07 Other | | 0.199 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 81 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 : 285039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285039 -390.33316 -390.33316 -255.51444 -127.12963 -72.697583 -566.7161 -390.33316 0 285100 -390.33808 -390.33808 17.763343 23.465277 -10.992293 40.817047 -390.33808 0 285200 -390.33821 -390.33821 -3.6569793 2.3774876 -10.087569 -3.2608564 -390.33821 0 285300 -390.33822 -390.33822 0.27401956 0.84552914 0.076029387 -0.099499861 -390.33822 0 285400 -390.33822 -390.33822 0.02239368 -0.0014540648 0.042695438 0.025939667 -390.33822 0 285500 -390.33822 -390.33822 -0.0012424857 -0.0019624786 -0.00086466238 -0.00090031613 -390.33822 0 285600 -390.33822 -390.33822 -0.00023417337 -0.00023137987 -0.00025189362 -0.00021924662 -390.33822 0 285700 -390.33822 -390.33822 -7.6137489e-05 5.553565e-06 -0.00014524423 -8.8721799e-05 -390.33822 0 285800 -390.33822 -390.33822 1.0161099e-08 2.2413931e-08 -5.9603302e-08 6.7672667e-08 -390.33822 0 285900 -390.33822 -390.33822 3.5244519e-09 2.4200048e-09 1.1772852e-09 6.9760658e-09 -390.33822 0 285968 -390.33822 -390.33822 4.3814906e-09 4.9188504e-09 5.5870581e-09 2.6385632e-09 -390.33822 0 Loop time of 1.79348 on 1 procs for 929 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333161213 -390.338220949 -390.338220949 Force two-norm initial, final = 0.721196 9.43665e-12 Force max component initial, final = 0.675078 6.65197e-12 Final line search alpha, max atom move = 1 6.65197e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5113 | 1.5113 | 1.5113 | 0.0 | 84.27 Neigh | 0.066226 | 0.066226 | 0.066226 | 0.0 | 3.69 Comm | 0.027989 | 0.027989 | 0.027989 | 0.0 | 1.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.06 Other | | 0.1867 | | | 10.41 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285968 -390.39425 -390.39425 -274.03934 -67.314177 -71.509346 -683.29449 -390.39425 0 286000 -390.40149 -390.40149 -5.6210534 -13.356256 3.7320459 -7.23895 -390.40149 0 286100 -390.40205 -390.40205 5.2628649 -5.4866523 -4.1570734 25.43232 -390.40205 0 286200 -390.40207 -390.40207 -0.09034376 -0.217291 0.076254613 -0.12999489 -390.40207 0 286300 -390.40207 -390.40207 -0.20064634 0.041740958 -0.27991361 -0.36376638 -390.40207 0 286400 -390.40207 -390.40207 0.14085855 0.093208804 0.067528429 0.26183843 -390.40207 0 286500 -390.40207 -390.40207 0.4972197 0.036567963 0.86259548 0.59249566 -390.40207 0 286600 -390.40207 -390.40207 0.14251118 0.15742279 0.086433814 0.18367692 -390.40207 0 286700 -390.40207 -390.40207 -0.056725368 0.30144868 -0.022430181 -0.44919461 -390.40207 0 286800 -390.40207 -390.40207 -0.0223122 0.021961631 -0.024144083 -0.064754149 -390.40207 0 286900 -390.40207 -390.40207 -0.016752386 -0.034225668 -0.0079958531 -0.0080356353 -390.40207 0 287000 -390.40207 -390.40207 -6.1073878e-05 -9.1882401e-05 7.331204e-06 -9.8670438e-05 -390.40207 0 287100 -390.40207 -390.40207 2.3738881e-09 3.1998528e-08 1.2326117e-07 -1.4813803e-07 -390.40207 0 287200 -390.40207 -390.40207 4.496571e-09 -2.0517801e-09 -1.1366617e-08 2.690811e-08 -390.40207 0 287300 -390.40207 -390.40207 9.1904893e-10 7.0820984e-10 9.3546492e-10 1.113472e-09 -390.40207 0 Loop time of 1.62725 on 1 procs for 1332 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.394252828 -390.402072931 -390.402072931 Force two-norm initial, final = 0.852994 3.44402e-12 Force max component initial, final = 0.813551 1.3259e-12 Final line search alpha, max atom move = 1 1.3259e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3847 | 1.3847 | 1.3847 | 0.0 | 85.10 Neigh | 0.055681 | 0.055681 | 0.055681 | 0.0 | 3.42 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 2.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.09 Other | | 0.1469 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 104 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 : 287300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287300 -390.46696 -390.46696 -208.09292 -18.841881 -19.514099 -585.92277 -390.46696 0 287400 -390.47182 -390.47182 10.370088 26.943157 -4.3070599 8.4741676 -390.47182 0 287500 -390.47186 -390.47186 1.2284231 -0.71875786 1.4811677 2.9228594 -390.47186 0 287600 -390.47186 -390.47186 -0.32239688 -0.21340647 -0.56050436 -0.1932798 -390.47186 0 287700 -390.47186 -390.47186 -0.04812494 -0.049683288 -0.054295445 -0.040396086 -390.47186 0 287800 -390.47186 -390.47186 0.00060142396 0.00080545279 0.001866167 -0.00086734792 -390.47186 0 287900 -390.47186 -390.47186 -0.0005802962 -0.00066762689 -0.00084851305 -0.00022474865 -390.47186 0 288000 -390.47186 -390.47186 -4.5342904e-07 -5.8134168e-08 1.0749638e-06 -2.3771167e-06 -390.47186 0 288100 -390.47186 -390.47186 7.8285821e-08 6.4276494e-08 9.8311098e-08 7.226987e-08 -390.47186 0 288200 -390.47186 -390.47186 1.1096308e-09 6.1431753e-10 9.3163612e-10 1.7829386e-09 -390.47186 0 288275 -390.47186 -390.47186 -5.6103033e-11 1.2061711e-11 -5.6396319e-10 3.8359238e-10 -390.47186 0 Loop time of 1.27675 on 1 procs for 975 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46695803 -390.471864202 -390.471864202 Force two-norm initial, final = 0.725796 2.02288e-12 Force max component initial, final = 0.69725 6.70841e-13 Final line search alpha, max atom move = 1 6.70841e-13 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 85.98 Neigh | 0.048916 | 0.048916 | 0.048916 | 0.0 | 3.83 Comm | 0.028552 | 0.028552 | 0.028552 | 0.0 | 2.24 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.09 Other | | 0.1002 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 288275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288275 -390.53465 -390.53465 -141.74304 -27.323179 30.337725 -428.24367 -390.53465 0 288300 -390.53682 -390.53682 -0.16439831 -11.648546 6.4778786 4.6774728 -390.53682 0 288400 -390.53705 -390.53705 -0.5003226 -0.10574854 -1.1424772 -0.25274205 -390.53705 0 288500 -390.53706 -390.53706 -0.075831199 0.1560954 0.63459501 -1.018184 -390.53706 0 288600 -390.53706 -390.53706 0.11832082 0.1409267 -0.011097432 0.2251332 -390.53706 0 288700 -390.53706 -390.53706 0.066373641 0.047429724 0.070686202 0.081004996 -390.53706 0 288800 -390.53706 -390.53706 0.00026304332 -0.00017138587 -0.00020062759 0.0011611434 -390.53706 0 288900 -390.53706 -390.53706 -7.9102327e-06 -6.2108729e-06 -7.8745002e-06 -9.645325e-06 -390.53706 0 288944 -390.53706 -390.53706 -1.6884934e-06 -2.0464517e-06 -1.8470769e-06 -1.1719516e-06 -390.53706 0 Loop time of 0.714174 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53465293 -390.537059437 -390.537059437 Force two-norm initial, final = 0.531832 3.61181e-09 Force max component initial, final = 0.509444 2.43384e-09 Final line search alpha, max atom move = 1 2.43384e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60808 | 0.60808 | 0.60808 | 0.0 | 85.14 Neigh | 0.023111 | 0.023111 | 0.023111 | 0.0 | 3.24 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 2.80 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.11 Other | | 0.06205 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 49 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 : 288944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288944 -390.58942 -390.58942 -105.38715 -47.139482 46.562942 -315.5849 -390.58942 0 289000 -390.59065 -390.59065 -4.1576644 -5.6980651 -10.562964 3.7880364 -390.59065 0 289100 -390.59072 -390.59072 -0.083180299 0.06456633 -0.035701759 -0.27840547 -390.59072 0 289200 -390.59072 -390.59072 -0.30940514 -0.35877518 -0.23056792 -0.33887234 -390.59072 0 289300 -390.59072 -390.59072 1.0802525 3.4345427 -0.67258093 0.47879578 -390.59072 0 289400 -390.59072 -390.59072 -0.30076292 0.13432951 -0.60637606 -0.43024221 -390.59072 0 289500 -390.59072 -390.59072 -0.16309922 -0.32795669 -0.19314671 0.031805724 -390.59072 0 289600 -390.59072 -390.59072 -0.13671036 -0.31752704 -0.053845746 -0.038758286 -390.59072 0 289700 -390.59072 -390.59072 -0.17010789 -0.20227137 -0.094961517 -0.21309079 -390.59072 0 289800 -390.59072 -390.59072 -0.012296884 -0.0035004598 -0.011421001 -0.021969191 -390.59072 0 289900 -390.59072 -390.59072 -0.024120199 -0.0041785302 -0.035609329 -0.032572738 -390.59072 0 290000 -390.59072 -390.59072 0.018521039 0.026320043 0.023388828 0.0058542458 -390.59072 0 290100 -390.59072 -390.59072 0.0045419567 0.0065278786 0.010291183 -0.0031931909 -390.59072 0 290200 -390.59072 -390.59072 0.00060606018 0.000583787 0.00070889426 0.00052549927 -390.59072 0 290300 -390.59072 -390.59072 3.0869904e-06 8.6593531e-06 1.0484401e-06 -4.4682206e-07 -390.59072 0 290400 -390.59072 -390.59072 -7.335102e-07 -1.5239721e-06 -3.7609817e-07 -3.0046036e-07 -390.59072 0 290500 -390.59072 -390.59072 4.6540357e-09 9.1495546e-09 4.3097505e-09 5.0280203e-10 -390.59072 0 290538 -390.59072 -390.59072 5.4946628e-11 -8.5957505e-10 -4.9799037e-10 1.5224053e-09 -390.59072 0 Loop time of 2.45835 on 1 procs for 1594 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589421622 -390.59071753 -390.59071753 Force two-norm initial, final = 0.397149 3.70601e-12 Force max component initial, final = 0.375349 1.811e-12 Final line search alpha, max atom move = 1 1.811e-12 Iterations, force evaluations = 1594 3188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1648 | 2.1648 | 2.1648 | 0.0 | 88.06 Neigh | 0.045738 | 0.045738 | 0.045738 | 0.0 | 1.86 Comm | 0.063609 | 0.063609 | 0.063609 | 0.0 | 2.59 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.07 Other | | 0.1821 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 290538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290538 -390.62907 -390.62907 -95.923831 -46.442656 23.754818 -265.08366 -390.62907 0 290600 -390.62999 -390.62999 1.2283355 3.1159687 2.9833352 -2.4142973 -390.62999 0 290700 -390.63003 -390.63003 -0.056284675 -0.032034135 -0.088952553 -0.047867337 -390.63003 0 290800 -390.63003 -390.63003 -0.23454841 -0.61129842 -0.27421135 0.18186454 -390.63003 0 290900 -390.63003 -390.63003 -0.18791442 -0.14917697 -0.20495045 -0.20961583 -390.63003 0 291000 -390.63003 -390.63003 0.0014193796 0.0011083803 0.0015870296 0.0015627289 -390.63003 0 291100 -390.63003 -390.63003 -1.3662947e-05 0.00059341334 -0.00018004657 -0.0004543556 -390.63003 0 291200 -390.63003 -390.63003 -1.2675323e-05 -1.5993718e-05 -1.2170699e-05 -9.861552e-06 -390.63003 0 291300 -390.63003 -390.63003 5.0831963e-08 -4.7175649e-08 1.4545842e-07 5.4213122e-08 -390.63003 0 291400 -390.63003 -390.63003 -1.0845127e-08 -2.5464408e-08 7.0759783e-09 -1.4146951e-08 -390.63003 0 291500 -390.63003 -390.63003 -8.5780021e-09 -7.85583e-09 -6.771559e-09 -1.1106617e-08 -390.63003 0 291600 -390.63003 -390.63003 -2.9405856e-11 3.9291862e-11 -8.825521e-10 7.5504267e-10 -390.63003 0 291609 -390.63003 -390.63003 -4.9989919e-10 1.4321702e-09 -2.1390666e-09 -7.9280114e-10 -390.63003 0 Loop time of 1.52835 on 1 procs for 1071 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.62907202 -390.630026564 -390.630026564 Force two-norm initial, final = 0.331438 3.35265e-12 Force max component initial, final = 0.315235 2.5431e-12 Final line search alpha, max atom move = 1 2.5431e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 85.19 Neigh | 0.059461 | 0.059461 | 0.059461 | 0.0 | 3.89 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 2.97 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.08 Other | | 0.1201 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 291609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291609 -390.65348 -390.65348 -105.93083 -73.437429 -8.4672848 -235.88777 -390.65348 0 291700 -390.65416 -390.65416 -0.69605152 -1.5381581 -0.84368486 0.29368839 -390.65416 0 291800 -390.65417 -390.65417 -0.93843448 -0.47184325 -1.890103 -0.45335722 -390.65417 0 291900 -390.65417 -390.65417 -0.077998198 -0.11195573 -0.0029332068 -0.11910566 -390.65417 0 292000 -390.65417 -390.65417 0.017239848 0.17726684 -0.033448378 -0.092098914 -390.65417 0 292100 -390.65417 -390.65417 0.0081917954 0.0024978537 0.012711069 0.0093664634 -390.65417 0 292200 -390.65417 -390.65417 0.00029170774 -7.5298832e-06 0.00063259267 0.00025006042 -390.65417 0 292300 -390.65417 -390.65417 4.0077088e-05 0.00011090323 1.0928232e-05 -1.6001956e-06 -390.65417 0 292400 -390.65417 -390.65417 7.2265005e-09 -1.0763726e-09 9.1972223e-09 1.3558652e-08 -390.65417 0 292401 -390.65417 -390.65417 5.2096461e-09 2.3472189e-07 -2.3318391e-07 1.4090959e-08 -390.65417 0 Loop time of 1.45108 on 1 procs for 792 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65347867 -390.654171943 -390.654171943 Force two-norm initial, final = 0.301184 3.97224e-10 Force max component initial, final = 0.280469 2.79031e-10 Final line search alpha, max atom move = 1 2.79031e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1812 | 1.1812 | 1.1812 | 0.0 | 81.40 Neigh | 0.029942 | 0.029942 | 0.029942 | 0.0 | 2.06 Comm | 0.096047 | 0.096047 | 0.096047 | 0.0 | 6.62 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1428 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 292401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292401 -390.66006 -390.66006 -80.381 -95.922149 -8.0005945 -137.22026 -390.66006 0 292500 -390.66023 -390.66023 0.15265616 0.077619639 0.21845366 0.16189517 -390.66023 0 292600 -390.66023 -390.66023 0.90490951 1.9626694 0.61193472 0.14012442 -390.66023 0 292700 -390.66023 -390.66023 0.80100699 0.26462683 1.6247593 0.51363484 -390.66023 0 292800 -390.66023 -390.66023 0.44749861 0.53345036 0.27568953 0.53335593 -390.66023 0 292900 -390.66023 -390.66023 -0.022513488 -0.034351806 -0.084610056 0.051421399 -390.66023 0 293000 -390.66023 -390.66023 -0.0012086243 -0.0019625276 -0.0015518388 -0.00011150654 -390.66023 0 293100 -390.66023 -390.66023 0.00042069854 -0.00013527509 0.0004870789 0.0009102918 -390.66023 0 293200 -390.66023 -390.66023 -2.5159508e-06 -2.2685126e-05 3.916998e-05 -2.4032706e-05 -390.66023 0 293300 -390.66023 -390.66023 1.3946089e-07 3.1586547e-07 3.1167936e-09 9.9400407e-08 -390.66023 0 293400 -390.66023 -390.66023 -1.0329027e-08 -1.1931109e-10 -3.7188688e-08 6.3209164e-09 -390.66023 0 293500 -390.66023 -390.66023 -8.6745445e-10 -4.7135276e-10 -1.261247e-09 -8.6976359e-10 -390.66023 0 293526 -390.66023 -390.66023 2.3539794e-09 2.6979745e-09 2.1237705e-09 2.2401931e-09 -390.66023 0 Loop time of 2.20161 on 1 procs for 1125 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660062613 -390.660232356 -390.660232356 Force two-norm initial, final = 0.201435 5.02196e-12 Force max component initial, final = 0.163126 3.20714e-12 Final line search alpha, max atom move = 1 3.20714e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.894 | 1.894 | 1.894 | 0.0 | 86.03 Neigh | 0.015059 | 0.015059 | 0.015059 | 0.0 | 0.68 Comm | 0.0924 | 0.0924 | 0.0924 | 0.0 | 4.20 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.06 Other | | 0.1987 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 293526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293526 -390.64616 -390.64616 8.1290385 -24.332407 19.093188 29.626334 -390.64616 0 293600 -390.64621 -390.64621 0.72035519 0.74949544 0.70268535 0.70888477 -390.64621 0 293700 -390.64621 -390.64621 -0.021703346 -0.14533011 -0.036529659 0.11674973 -390.64621 0 293800 -390.64621 -390.64621 -0.024042452 -0.035409166 -0.033458355 -0.0032598338 -390.64621 0 293900 -390.64621 -390.64621 0.0017900334 0.0017870419 0.0017041121 0.0018789463 -390.64621 0 294000 -390.64621 -390.64621 -8.5261728e-06 -4.4125822e-05 6.0836943e-06 1.2463609e-05 -390.64621 0 294100 -390.64621 -390.64621 2.4511712e-08 7.9924704e-08 -1.1416306e-07 1.0777349e-07 -390.64621 0 294141 -390.64621 -390.64621 4.0647935e-09 3.3865319e-09 2.8697012e-09 5.9381474e-09 -390.64621 0 Loop time of 0.839163 on 1 procs for 615 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.646156666 -390.646211012 -390.646211012 Force two-norm initial, final = 0.0567942 1.33131e-11 Force max component initial, final = 0.0352155 7.05826e-12 Final line search alpha, max atom move = 1 7.05826e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69463 | 0.69463 | 0.69463 | 0.0 | 82.78 Neigh | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.62 Comm | 0.020519 | 0.020519 | 0.020519 | 0.0 | 2.45 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.014333 | 0.014333 | 0.014333 | 0.0 | 1.71 Other | | 0.1043 | | | 12.43 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 294141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294141 -390.6084 -390.6084 155.89769 59.154797 61.940818 346.59746 -390.6084 0 294200 -390.60981 -390.60981 2.4409132 0.018088361 2.0911491 5.2135021 -390.60981 0 294300 -390.60989 -390.60989 3.1916672 7.7073234 -0.60034917 2.4680274 -390.60989 0 294400 -390.60989 -390.60989 -0.48679011 0.3587366 -2.6743538 0.85524684 -390.60989 0 294500 -390.60989 -390.60989 -0.0043746503 0.0045791365 -0.0070480844 -0.010655003 -390.60989 0 294600 -390.60989 -390.60989 0.0075332983 0.014793578 -0.006079322 0.013885639 -390.60989 0 294700 -390.60989 -390.60989 -0.0013069659 -0.0013741127 -0.0015098015 -0.0010369834 -390.60989 0 294769 -390.60989 -390.60989 5.6094113e-05 0.00053051809 0.00043286395 -0.00079509971 -390.60989 0 Loop time of 0.773331 on 1 procs for 628 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.608403181 -390.609892015 -390.609892015 Force two-norm initial, final = 0.436585 1.293e-06 Force max component initial, final = 0.411992 9.45016e-07 Final line search alpha, max atom move = 1 9.45016e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66247 | 0.66247 | 0.66247 | 0.0 | 85.66 Neigh | 0.033278 | 0.033278 | 0.033278 | 0.0 | 4.30 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 2.52 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.05728 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 84 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 : 294769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294769 -390.57301 -390.57301 91.312325 31.503756 17.146646 225.28657 -390.57301 0 294800 -390.57391 -390.57391 6.7678762 -1.5792538 9.9389876 11.943895 -390.57391 0 294900 -390.57399 -390.57399 -0.52987022 -0.95037328 -0.3230803 -0.31615706 -390.57399 0 295000 -390.57399 -390.57399 -0.077128606 -0.044678848 -0.46563961 0.27893264 -390.57399 0 295063 -390.57399 -390.57399 -0.055686633 -0.007735215 -0.079738909 -0.079585776 -390.57399 0 Loop time of 0.44212 on 1 procs for 294 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573014043 -390.573991732 -390.573991732 Force two-norm initial, final = 0.284943 0.000172269 Force max component initial, final = 0.267857 9.48267e-05 Final line search alpha, max atom move = 1 9.48267e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32165 | 0.32165 | 0.32165 | 0.0 | 72.75 Neigh | 0.067004 | 0.067004 | 0.067004 | 0.0 | 15.16 Comm | 0.010366 | 0.010366 | 0.010366 | 0.0 | 2.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.08 Other | | 0.0427 | | | 9.66 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 68 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 : 295063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295063 -390.53059 -390.53059 159.88687 88.288616 15.023047 376.34894 -390.53059 0 295100 -390.53303 -390.53303 -0.37860607 20.26927 -13.272448 -8.1326404 -390.53303 0 295200 -390.53324 -390.53324 -1.7382295 -3.0745768 -1.9029574 -0.23715414 -390.53324 0 295300 -390.53325 -390.53325 -0.031024989 -0.14345548 0.0017806596 0.048599849 -390.53325 0 295400 -390.53325 -390.53325 0.18638937 0.1726195 0.17585623 0.21069237 -390.53325 0 295500 -390.53325 -390.53325 0.0012863908 0.0027460892 0.011836418 -0.010723335 -390.53325 0 295600 -390.53325 -390.53325 -0.00084903081 -0.0050632803 0.0054293002 -0.0029131123 -390.53325 0 295700 -390.53325 -390.53325 0.00010784867 -0.00081107133 0.00011341243 0.0010212049 -390.53325 0 295800 -390.53325 -390.53325 8.7617633e-07 2.2890237e-08 1.0241294e-06 1.5815094e-06 -390.53325 0 295900 -390.53325 -390.53325 1.2582411e-08 -6.4164487e-08 7.7398078e-08 2.4513641e-08 -390.53325 0 296000 -390.53325 -390.53325 5.4620933e-09 5.5400307e-09 8.8390784e-09 2.0071708e-09 -390.53325 0 296038 -390.53325 -390.53325 2.1035148e-09 2.2932031e-09 2.1503831e-09 1.8669583e-09 -390.53325 0 Loop time of 1.49235 on 1 procs for 975 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530586897 -390.533254161 -390.533254161 Force two-norm initial, final = 0.478151 7.75262e-12 Force max component initial, final = 0.447542 2.72788e-12 Final line search alpha, max atom move = 1 2.72788e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 83.22 Neigh | 0.027937 | 0.027937 | 0.027937 | 0.0 | 1.87 Comm | 0.042397 | 0.042397 | 0.042397 | 0.0 | 2.84 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.07 Other | | 0.1788 | | | 11.98 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: 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 = 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 : 296038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296038 -390.4964 -390.4964 206.71921 157.64911 8.7752704 453.73325 -390.4964 0 296100 -390.50016 -390.50016 5.8650797 3.7827523 3.8188923 9.9935944 -390.50016 0 296200 -390.50031 -390.50031 1.2288348 1.2024609 1.2780233 1.2060202 -390.50031 0 296300 -390.50031 -390.50031 -0.45182087 -0.28309572 -1.1036838 0.031316869 -390.50031 0 296400 -390.50031 -390.50031 -0.29957786 -0.36778901 -0.35130486 -0.1796397 -390.50031 0 296500 -390.50031 -390.50031 0.028518854 0.0025494265 0.40333382 -0.32032669 -390.50031 0 296600 -390.50031 -390.50031 0.01169787 0.01220098 0.012943705 0.0099489242 -390.50031 0 296700 -390.50031 -390.50031 0.014841134 0.021789613 -0.00020110312 0.022934892 -390.50031 0 296800 -390.50031 -390.50031 1.6439528e-05 -0.00049870802 0.000194744 0.0003532826 -390.50031 0 296900 -390.50031 -390.50031 1.5101417e-07 3.701627e-06 3.3144039e-07 -3.5800249e-06 -390.50031 0 296978 -390.50031 -390.50031 -9.5621334e-09 -1.4646503e-08 -2.2163939e-08 8.124042e-09 -390.50031 0 Loop time of 1.81047 on 1 procs for 940 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496403041 -390.500307026 -390.500307026 Force two-norm initial, final = 0.59025 5.12346e-11 Force max component initial, final = 0.539752 2.63832e-11 Final line search alpha, max atom move = 1 2.63832e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 85.57 Neigh | 0.076141 | 0.076141 | 0.076141 | 0.0 | 4.21 Comm | 0.036981 | 0.036981 | 0.036981 | 0.0 | 2.04 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.05 Other | | 0.147 | | | 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: 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 = 72 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 : 296978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296978 -390.47327 -390.47327 57.198887 19.809555 -12.562731 164.34984 -390.47327 0 297000 -390.47356 -390.47356 -6.2271764 10.215482 -25.570211 -3.3267996 -390.47356 0 297100 -390.47361 -390.47361 0.81869287 0.2116964 1.0062303 1.238152 -390.47361 0 297200 -390.47361 -390.47361 -0.20627433 -0.22463903 -0.13833592 -0.25584803 -390.47361 0 297300 -390.47361 -390.47361 0.017561717 0.026192308 -0.048831886 0.075324729 -390.47361 0 297400 -390.47361 -390.47361 0.00014233504 9.3025414e-05 0.00010134769 0.00023263203 -390.47361 0 297500 -390.47361 -390.47361 1.7186586e-06 1.6620149e-06 1.3881321e-06 2.1058289e-06 -390.47361 0 297600 -390.47361 -390.47361 4.8323963e-08 1.0550303e-07 -3.4160808e-09 4.2884946e-08 -390.47361 0 297694 -390.47361 -390.47361 -1.1572792e-09 -4.3220207e-09 -4.3316077e-10 1.283344e-09 -390.47361 0 Loop time of 1.37257 on 1 procs for 716 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473272961 -390.473608616 -390.473608616 Force two-norm initial, final = 0.202634 6.2299e-12 Force max component initial, final = 0.195599 5.14439e-12 Final line search alpha, max atom move = 1 5.14439e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 90.01 Neigh | 0.019996 | 0.019996 | 0.019996 | 0.0 | 1.46 Comm | 0.018737 | 0.018737 | 0.018737 | 0.0 | 1.37 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.09743 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 297694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297694 -390.44523 -390.44523 -68.844792 -136.58507 -29.036863 -40.912442 -390.44523 0 297700 -390.4453 -390.4453 40.407538 59.298335 14.027053 47.897226 -390.4453 0 297800 -390.44533 -390.44533 0.048203481 0.033953817 0.16235434 -0.051697716 -390.44533 0 297900 -390.44533 -390.44533 0.0018123683 -0.0059113763 -0.030834613 0.042183094 -390.44533 0 298000 -390.44533 -390.44533 -0.0044342146 -0.0054980383 -0.0031207296 -0.004683876 -390.44533 0 298100 -390.44533 -390.44533 1.4979586e-05 6.7228711e-05 9.1217301e-06 -3.1411684e-05 -390.44533 0 298200 -390.44533 -390.44533 5.7961061e-08 6.713481e-08 2.4221788e-08 8.2526584e-08 -390.44533 0 298300 -390.44533 -390.44533 7.165346e-09 6.9349619e-09 7.0975398e-09 7.4635361e-09 -390.44533 0 298361 -390.44533 -390.44533 -1.7893651e-08 -2.0005356e-08 -3.770361e-08 4.0280134e-09 -390.44533 0 Loop time of 1.32546 on 1 procs for 667 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445228801 -390.445328209 -390.445328209 Force two-norm initial, final = 0.175839 5.14883e-11 Force max component initial, final = 0.162572 4.48714e-11 Final line search alpha, max atom move = 1 4.48714e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 85.15 Neigh | 0.0046189 | 0.0046189 | 0.0046189 | 0.0 | 0.35 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 3.38 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.05 Other | | 0.1464 | | | 11.05 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 298361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298361 -390.41595 -390.41595 -104.00836 -197.69403 -34.378599 -79.952456 -390.41595 0 298400 -390.4162 -390.4162 -0.88932629 -1.4696022 0.20574127 -1.4041179 -390.4162 0 298500 -390.41621 -390.41621 -0.31931061 -0.34446133 -0.46026928 -0.15320123 -390.41621 0 298600 -390.41621 -390.41621 -0.1406115 -0.073301515 -0.1607222 -0.18781079 -390.41621 0 298700 -390.41621 -390.41621 -0.073223703 -0.039588458 -0.21413242 0.034049766 -390.41621 0 298800 -390.41621 -390.41621 -0.0001597672 -0.00037536891 -0.00018534244 8.1409757e-05 -390.41621 0 298900 -390.41621 -390.41621 2.88933e-05 -1.0827316e-05 -1.153105e-05 0.00010903826 -390.41621 0 299000 -390.41621 -390.41621 -1.431156e-06 1.1157585e-07 -2.7452147e-06 -1.659829e-06 -390.41621 0 299100 -390.41621 -390.41621 1.2278115e-07 8.424487e-08 1.4874587e-07 1.3535272e-07 -390.41621 0 299200 -390.41621 -390.41621 3.3019565e-09 3.2178962e-09 2.3529921e-09 4.3349812e-09 -390.41621 0 299300 -390.41621 -390.41621 1.0159988e-09 -1.6951445e-09 4.3846204e-09 3.5852035e-10 -390.41621 0 299360 -390.41621 -390.41621 -6.7894897e-10 -4.0104819e-10 9.8610718e-11 -1.7344094e-09 -390.41621 0 Loop time of 1.85647 on 1 procs for 999 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415949073 -390.41620773 -390.41620773 Force two-norm initial, final = 0.261763 2.31742e-12 Force max component initial, final = 0.235284 2.06385e-12 Final line search alpha, max atom move = 1 2.06385e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6173 | 1.6173 | 1.6173 | 0.0 | 87.11 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 1.35 Comm | 0.052216 | 0.052216 | 0.052216 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.06 Other | | 0.1607 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 299360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299360 -390.38883 -390.38883 -76.222692 -168.27428 -24.353495 -36.040305 -390.38883 0 299400 -390.38897 -390.38897 -2.822267 2.6832915 -7.8026219 -3.3474705 -390.38897 0 299500 -390.38897 -390.38897 -0.90105891 -1.1043036 0.15624748 -1.7551207 -390.38897 0 299600 -390.38897 -390.38897 -0.28538356 -0.14361291 0.16988584 -0.88242362 -390.38897 0 299700 -390.38897 -390.38897 -0.23477885 -0.54127076 0.018633674 -0.18169947 -390.38897 0 299800 -390.38897 -390.38897 0.015383157 -0.053660213 0.04637024 0.053439444 -390.38897 0 299876 -390.38897 -390.38897 0.0048613546 0.013657628 0.0030836218 -0.0021571859 -390.38897 0 Loop time of 0.956686 on 1 procs for 516 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388825019 -390.38897036 -390.38897036 Force two-norm initial, final = 0.210478 2.68159e-05 Force max component initial, final = 0.200239 1.62534e-05 Final line search alpha, max atom move = 1 1.62534e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83141 | 0.83141 | 0.83141 | 0.0 | 86.91 Neigh | 0.0081863 | 0.0081863 | 0.0081863 | 0.0 | 0.86 Comm | 0.060281 | 0.060281 | 0.060281 | 0.0 | 6.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.05621 | | | 5.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 20 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 : 299876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299876 -390.36605 -390.36605 3.3180093 -57.461249 2.0775651 65.337712 -390.36605 0 299900 -390.36607 -390.36607 -1.7708098 2.4805637 -7.0921546 -0.7008384 -390.36607 0 300000 -390.36607 -390.36607 -0.28197173 -0.35597517 -0.22163832 -0.26830169 -390.36607 0 300100 -390.36607 -390.36607 0.31865481 0.12362862 0.33734198 0.49499382 -390.36607 0 300200 -390.36607 -390.36607 0.025289671 0.024412444 -0.047049104 0.098505671 -390.36607 0 300300 -390.36607 -390.36607 -0.0085429947 0.0012763737 -0.032198517 0.0052931586 -390.36607 0 300327 -390.36607 -390.36607 -0.006322343 -0.054667213 0.023164855 0.012535328 -390.36607 0 Loop time of 0.858086 on 1 procs for 451 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366049065 -390.366074378 -390.366074378 Force two-norm initial, final = 0.104315 7.25215e-05 Force max component initial, final = 0.0777401 6.50501e-05 Final line search alpha, max atom move = 1 6.50501e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76182 | 0.76182 | 0.76182 | 0.0 | 88.78 Neigh | 0.0070188 | 0.0070188 | 0.0070188 | 0.0 | 0.82 Comm | 0.011541 | 0.011541 | 0.011541 | 0.0 | 1.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.05 Other | | 0.07712 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 300327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300327 -390.34946 -390.34946 108.11992 93.669339 36.989537 193.70087 -390.34946 0 300400 -390.34971 -390.34971 -15.809604 1.8055356 -18.520507 -30.713841 -390.34971 0 300500 -390.34973 -390.34973 0.34675177 0.30666565 0.30385912 0.42973054 -390.34973 0 300600 -390.34973 -390.34973 -0.45810269 -1.2285435 -0.26717977 0.12141524 -390.34973 0 300700 -390.34973 -390.34973 0.016552613 0.034350766 0.06368365 -0.048376577 -390.34973 0 300800 -390.34973 -390.34973 0.00012736134 0.0007151359 0.00062685414 -0.00095990602 -390.34973 0 300900 -390.34973 -390.34973 1.0410444e-07 -1.4062018e-07 -4.3368301e-07 8.8661651e-07 -390.34973 0 301000 -390.34973 -390.34973 -1.8514395e-08 -3.7728134e-08 7.453074e-09 -2.5268125e-08 -390.34973 0 301089 -390.34973 -390.34973 -1.8921114e-08 -2.1323483e-08 -2.1260686e-08 -1.4179174e-08 -390.34973 0 Loop time of 1.24431 on 1 procs for 762 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349455861 -390.349727128 -390.349727128 Force two-norm initial, final = 0.261926 3.97386e-11 Force max component initial, final = 0.23047 2.53737e-11 Final line search alpha, max atom move = 1 2.53737e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 85.02 Neigh | 0.053405 | 0.053405 | 0.053405 | 0.0 | 4.29 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 2.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.011561 | 0.011561 | 0.011561 | 0.0 | 0.93 Other | | 0.08506 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 301089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301089 -390.34143 -390.34143 194.10375 218.1049 65.013429 299.19292 -390.34143 0 301100 -390.34204 -390.34204 -77.050814 -132.45023 -102.05081 3.3485909 -390.34204 0 301200 -390.34233 -390.34233 1.6202902 1.6975562 -2.6147292 5.7780435 -390.34233 0 301300 -390.34233 -390.34233 -0.085535734 -0.0020315513 -0.050326766 -0.20424889 -390.34233 0 301400 -390.34233 -390.34233 0.011166333 0.015083563 -0.042035565 0.060451 -390.34233 0 301500 -390.34233 -390.34233 0.34564486 0.25763498 0.3641441 0.41515549 -390.34233 0 301600 -390.34233 -390.34233 0.00035025676 -0.0011546258 -0.0019860924 0.0041914885 -390.34233 0 301700 -390.34233 -390.34233 7.6958329e-07 1.2194924e-05 -6.1703604e-06 -3.715814e-06 -390.34233 0 301800 -390.34233 -390.34233 1.0807773e-07 -5.4946324e-07 7.7048861e-07 1.0320782e-07 -390.34233 0 301900 -390.34233 -390.34233 -2.3708717e-08 -2.0384299e-08 -2.8778943e-08 -2.1962911e-08 -390.34233 0 301951 -390.34233 -390.34233 -9.7564637e-10 7.8104169e-09 -4.7492757e-09 -5.9880803e-09 -390.34233 0 Loop time of 0.909642 on 1 procs for 862 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341431118 -390.342330099 -390.342330099 Force two-norm initial, final = 0.45184 1.36801e-11 Force max component initial, final = 0.356047 9.2959e-12 Final line search alpha, max atom move = 1 9.2959e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77292 | 0.77292 | 0.77292 | 0.0 | 84.97 Neigh | 0.034878 | 0.034878 | 0.034878 | 0.0 | 3.83 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 2.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.11 Other | | 0.07592 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 301951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301951 -390.34314 -390.34314 214.98908 243.67754 78.602457 322.68725 -390.34314 0 302000 -390.3443 -390.3443 -38.271052 -58.954205 -61.705423 5.8464711 -390.3443 0 302100 -390.34442 -390.34442 -6.2290047 -5.908588 -5.4599327 -7.3184934 -390.34442 0 302200 -390.34442 -390.34442 0.1841633 -0.16153059 0.15218024 0.56184024 -390.34442 0 302300 -390.34442 -390.34442 -0.048801198 0.37043624 -0.98193676 0.46509693 -390.34442 0 302400 -390.34442 -390.34442 0.043225991 0.040228938 0.04929528 0.040153754 -390.34442 0 302500 -390.34442 -390.34442 0.0044544952 -0.0017424366 0.0098972957 0.0052086265 -390.34442 0 302600 -390.34442 -390.34442 0.027422083 0.012320919 0.04085818 0.02908715 -390.34442 0 302700 -390.34442 -390.34442 -0.0053229868 -0.0044205507 -0.0057436028 -0.005804807 -390.34442 0 302800 -390.34442 -390.34442 -5.590782e-06 -1.3832651e-05 -6.9751148e-06 4.0354203e-06 -390.34442 0 302900 -390.34442 -390.34442 -8.5941828e-07 -4.4447247e-06 -1.3092978e-06 3.1757676e-06 -390.34442 0 303000 -390.34442 -390.34442 -1.6182663e-07 -2.0172966e-07 -7.8183193e-09 -2.7593192e-07 -390.34442 0 303046 -390.34442 -390.34442 6.3917257e-09 9.6319462e-09 6.2987483e-09 3.2444824e-09 -390.34442 0 Loop time of 1.68401 on 1 procs for 1095 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343142546 -390.344423563 -390.344423563 Force two-norm initial, final = 0.495634 1.72086e-11 Force max component initial, final = 0.384136 1.14686e-11 Final line search alpha, max atom move = 1 1.14686e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4724 | 1.4724 | 1.4724 | 0.0 | 87.43 Neigh | 0.036303 | 0.036303 | 0.036303 | 0.0 | 2.16 Comm | 0.03351 | 0.03351 | 0.03351 | 0.0 | 1.99 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0013173 | 0.0013173 | 0.0013173 | 0.0 | 0.08 Other | | 0.1402 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 74 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 : 303046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303046 -390.35226 -390.35226 167.65716 170.14638 73.374886 259.45021 -390.35226 0 303100 -390.35309 -390.35309 5.1787423 10.684629 -15.253574 20.105171 -390.35309 0 303200 -390.35318 -390.35318 -0.038334614 -0.026773514 0.043611137 -0.13184147 -390.35318 0 303300 -390.35318 -390.35318 0.0879903 1.5417476 0.060475986 -1.3382527 -390.35318 0 303400 -390.35318 -390.35318 0.29828815 0.26169487 0.32190073 0.31126885 -390.35318 0 303500 -390.35318 -390.35318 0.2327315 0.25411409 0.26643225 0.17764816 -390.35318 0 303600 -390.35318 -390.35318 0.17717533 0.12088398 0.18548608 0.22515595 -390.35318 0 303700 -390.35318 -390.35318 0.081703973 0.086600096 0.0549035 0.10360832 -390.35318 0 303800 -390.35318 -390.35318 0.0028699824 -0.028808323 -0.0015305448 0.038948815 -390.35318 0 303900 -390.35318 -390.35318 0.0052164729 -0.015094283 0.025929622 0.0048140804 -390.35318 0 304000 -390.35318 -390.35318 0.0068745961 0.014322357 -4.5956047e-06 0.0063060273 -390.35318 0 304100 -390.35318 -390.35318 -0.017424165 -0.033510427 -0.0079959293 -0.010766139 -390.35318 0 304200 -390.35318 -390.35318 0.00015914522 0.00017709542 0.00044129882 -0.00014095858 -390.35318 0 304300 -390.35318 -390.35318 0.00026389009 0.00034795337 8.6867074e-05 0.00035684982 -390.35318 0 304400 -390.35318 -390.35318 9.7163225e-06 1.8615574e-05 8.635166e-06 1.8982275e-06 -390.35318 0 304500 -390.35318 -390.35318 4.2738325e-07 3.9009917e-07 4.8962793e-07 4.0242265e-07 -390.35318 0 304600 -390.35318 -390.35318 -1.6072926e-09 -1.5777883e-09 -1.7596932e-09 -1.4843965e-09 -390.35318 0 304700 -390.35318 -390.35318 -1.2778657e-09 -1.7820086e-09 -2.7313301e-09 6.7974156e-10 -390.35318 0 304753 -390.35318 -390.35318 -8.7246835e-10 -7.6902421e-10 -9.9564763e-10 -8.527332e-10 -390.35318 0 Loop time of 2.58701 on 1 procs for 1707 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35226197 -390.353180519 -390.353180519 Force two-norm initial, final = 0.383659 2.43997e-12 Force max component initial, final = 0.308988 1.18625e-12 Final line search alpha, max atom move = 1 1.18625e-12 Iterations, force evaluations = 1707 3414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.198 | 2.198 | 2.198 | 0.0 | 84.96 Neigh | 0.052022 | 0.052022 | 0.052022 | 0.0 | 2.01 Comm | 0.097268 | 0.097268 | 0.097268 | 0.0 | 3.76 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.01 Modify | 0.0019782 | 0.0019782 | 0.0019782 | 0.0 | 0.08 Other | | 0.2373 | | | 9.17 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: 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 = 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 : 304753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304753 -390.36398 -390.36398 68.794212 40.29828 54.366278 111.71808 -390.36398 0 304800 -390.36408 -390.36408 0.26659236 -0.058309595 4.2753639 -3.4172772 -390.36408 0 304900 -390.36409 -390.36409 1.2910119 0.43242386 0.74324568 2.6973662 -390.36409 0 305000 -390.36409 -390.36409 1.067268 0.41000894 1.5045803 1.2872147 -390.36409 0 305100 -390.36409 -390.36409 0.9046251 0.71578886 0.56089841 1.437188 -390.36409 0 305200 -390.36409 -390.36409 0.39088182 0.71000422 0.29112114 0.17152009 -390.36409 0 305300 -390.36409 -390.36409 0.14578909 0.27711975 -0.035221186 0.19546871 -390.36409 0 305400 -390.36409 -390.36409 0.091572061 0.010546702 0.2059271 0.058242378 -390.36409 0 305500 -390.36409 -390.36409 0.001253879 0.0012205362 0.0012269575 0.0013141432 -390.36409 0 305600 -390.36409 -390.36409 -0.00039418043 -0.00024450452 -0.00030862432 -0.00062941245 -390.36409 0 305700 -390.36409 -390.36409 -8.9260106e-08 -2.2135024e-08 2.7190252e-08 -2.7283554e-07 -390.36409 0 305800 -390.36409 -390.36409 -6.7895428e-08 -5.0919856e-08 -7.797856e-08 -7.4787869e-08 -390.36409 0 305900 -390.36409 -390.36409 9.3268825e-09 5.9306416e-08 -3.4811556e-09 -2.7844613e-08 -390.36409 0 305934 -390.36409 -390.36409 1.2896199e-09 -9.7765368e-10 2.3083063e-09 2.5382072e-09 -390.36409 0 Loop time of 1.89028 on 1 procs for 1181 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363979229 -390.364093534 -390.364093534 Force two-norm initial, final = 0.156204 7.11817e-12 Force max component initial, final = 0.133098 3.02396e-12 Final line search alpha, max atom move = 1 3.02396e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 87.67 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 0.80 Comm | 0.05401 | 0.05401 | 0.05401 | 0.0 | 2.86 Output | 0.015888 | 0.015888 | 0.015888 | 0.0 | 0.84 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.07 Other | | 0.1468 | | | 7.77 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: 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 = 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 : 305934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305934 -390.3756 -390.3756 -86.066039 -120.1458 25.806335 -163.85865 -390.3756 0 306000 -390.37719 -390.37719 4.1743239 19.73545 -12.112178 4.8996999 -390.37719 0 306100 -390.37733 -390.37733 7.6134649 7.3816784 8.9016508 6.5570656 -390.37733 0 306200 -390.37734 -390.37734 -0.50562908 -0.11828216 -0.49443992 -0.90416515 -390.37734 0 306300 -390.37734 -390.37734 0.068680603 0.060746495 0.073846877 0.071448438 -390.37734 0 306400 -390.37734 -390.37734 -0.035700313 -0.078668003 -0.0041531583 -0.024279776 -390.37734 0 306500 -390.37734 -390.37734 -0.001245858 0.0012092432 -0.00073744272 -0.0042093744 -390.37734 0 306600 -390.37734 -390.37734 -0.00017726478 -0.00044648182 -0.00021462657 0.00012931406 -390.37734 0 306700 -390.37734 -390.37734 -0.00011113009 -5.4398372e-05 -9.1982643e-05 -0.00018700927 -390.37734 0 306793 -390.37734 -390.37734 4.5099337e-06 4.7815891e-06 3.9296077e-06 4.8186042e-06 -390.37734 0 Loop time of 1.26385 on 1 procs for 859 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375598723 -390.37734368 -390.37734368 Force two-norm initial, final = 0.255258 9.48961e-09 Force max component initial, final = 0.195245 5.74187e-09 Final line search alpha, max atom move = 1 5.74187e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 84.83 Neigh | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.25 Comm | 0.034716 | 0.034716 | 0.034716 | 0.0 | 2.75 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.07 Other | | 0.1275 | | | 10.09 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: 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 = 72 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 : 306793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306793 -390.39926 -390.39926 -198.04458 -194.14088 1.8322799 -401.82513 -390.39926 0 306800 -390.40183 -390.40183 -56.269468 -41.517499 -69.674964 -57.615942 -390.40183 0 306900 -390.40537 -390.40537 -0.2999812 -103.34081 -1.5048774 103.94575 -390.40537 0 307000 -390.40549 -390.40549 -0.33547811 0.19987213 -0.29186749 -0.91443897 -390.40549 0 307100 -390.40549 -390.40549 0.12346005 0.17564131 0.0093445417 0.1853943 -390.40549 0 307200 -390.40549 -390.40549 -0.066155409 -0.07777797 -0.018965111 -0.10172314 -390.40549 0 307300 -390.40549 -390.40549 -0.033578179 -0.065242015 0.024848155 -0.060340676 -390.40549 0 307400 -390.40549 -390.40549 -0.048478411 -0.024822393 0.02841821 -0.14903105 -390.40549 0 307500 -390.40549 -390.40549 0.099395665 0.050615641 0.15218011 0.095391247 -390.40549 0 307600 -390.40549 -390.40549 -0.0051137562 0.0095655601 -0.035962852 0.011056024 -390.40549 0 307700 -390.40549 -390.40549 -0.0010449385 -0.0010614478 -4.4307693e-05 -0.00202906 -390.40549 0 307752 -390.40549 -390.40549 -0.00167166 -0.0019132398 -0.001253397 -0.0018483432 -390.40549 0 Loop time of 1.99842 on 1 procs for 959 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399257741 -390.405492706 -390.405492706 Force two-norm initial, final = 0.550689 3.51861e-06 Force max component initial, final = 0.478553 2.2769e-06 Final line search alpha, max atom move = 1 2.2769e-06 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.74 | 1.74 | 1.74 | 0.0 | 87.07 Neigh | 0.087102 | 0.087102 | 0.087102 | 0.0 | 4.36 Comm | 0.044473 | 0.044473 | 0.044473 | 0.0 | 2.23 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.05 Other | | 0.1256 | | | 6.29 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: 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 = 137 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307752 -390.43751 -390.43751 -126.65839 -84.983658 -16.719931 -278.27157 -390.43751 0 307800 -390.4392 -390.4392 -15.771008 -29.887038 -1.2609317 -16.165054 -390.4392 0 307900 -390.43933 -390.43933 -2.4719038 0.79293865 -3.9499716 -4.2586783 -390.43933 0 308000 -390.43934 -390.43934 -0.062271682 -0.12206564 -0.087497857 0.022748446 -390.43934 0 308100 -390.43934 -390.43934 0.012817669 0.0025699212 0.036914665 -0.0010315808 -390.43934 0 308156 -390.43934 -390.43934 0.034304616 0.038733478 0.028411749 0.03576862 -390.43934 0 Loop time of 0.513234 on 1 procs for 404 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437509855 -390.439343022 -390.439343022 Force two-norm initial, final = 0.360168 9.3947e-05 Force max component initial, final = 0.331135 4.60738e-05 Final line search alpha, max atom move = 1 4.60738e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41915 | 0.41915 | 0.41915 | 0.0 | 81.67 Neigh | 0.048257 | 0.048257 | 0.048257 | 0.0 | 9.40 Comm | 0.012375 | 0.012375 | 0.012375 | 0.0 | 2.41 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.08 Other | | 0.03295 | | | 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: 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 = 86 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 : 308156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308156 -390.46565 -390.46565 -58.419473 -10.676169 -25.145545 -139.4367 -390.46565 0 308200 -390.466 -390.466 -7.7264856 -6.626909 -9.3295802 -7.2229676 -390.466 0 308300 -390.46603 -390.46603 -0.0067458184 0.017964248 -0.018317873 -0.019883831 -390.46603 0 308400 -390.46603 -390.46603 0.18954232 0.19428858 0.035496904 0.33884147 -390.46603 0 308500 -390.46603 -390.46603 0.1516972 -0.048728268 0.27226155 0.23155831 -390.46603 0 308600 -390.46603 -390.46603 0.059465606 0.050198081 0.12658367 0.0016150697 -390.46603 0 308700 -390.46603 -390.46603 0.047891893 0.10411185 0.01508608 0.024477752 -390.46603 0 308800 -390.46603 -390.46603 0.083469675 0.08456121 0.13714848 0.028699338 -390.46603 0 308900 -390.46603 -390.46603 0.034427562 0.0098977307 0.03329862 0.060086335 -390.46603 0 309000 -390.46603 -390.46603 -0.0039567438 0.0029014729 -0.006733913 -0.0080377912 -390.46603 0 309100 -390.46603 -390.46603 -0.0015466348 0.0024560102 -0.017856631 0.010760716 -390.46603 0 309200 -390.46603 -390.46603 -0.00078216788 -0.0020144402 0.00034617796 -0.00067824134 -390.46603 0 309300 -390.46603 -390.46603 -1.3022967e-07 4.9262636e-06 -3.1358057e-06 -2.1811469e-06 -390.46603 0 309400 -390.46603 -390.46603 -8.0083969e-09 3.3259099e-07 1.9840986e-08 -3.7645717e-07 -390.46603 0 309500 -390.46603 -390.46603 2.6168308e-08 2.8152681e-08 3.1457153e-08 1.8895089e-08 -390.46603 0 309561 -390.46603 -390.46603 -4.2034143e-10 -3.479891e-10 -4.2368959e-10 -4.8934561e-10 -390.46603 0 Loop time of 1.54912 on 1 procs for 1405 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465653099 -390.466029496 -390.466029496 Force two-norm initial, final = 0.175509 1.25924e-12 Force max component initial, final = 0.165866 5.82125e-13 Final line search alpha, max atom move = 1 5.82125e-13 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3908 | 1.3908 | 1.3908 | 0.0 | 89.78 Neigh | 0.014298 | 0.014298 | 0.014298 | 0.0 | 0.92 Comm | 0.034479 | 0.034479 | 0.034479 | 0.0 | 2.23 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.09 Other | | 0.1078 | | | 6.96 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: 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 = 38 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 : 309561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309561 -390.47964 -390.47964 9.35641 70.147818 -23.841307 -18.237281 -390.47964 0 309600 -390.47965 -390.47965 -0.43283903 -1.8668603 1.3846219 -0.81627862 -390.47965 0 309700 -390.47965 -390.47965 -0.33865052 -0.34547426 -0.23633946 -0.43413784 -390.47965 0 309800 -390.47965 -390.47965 -0.15218109 -0.10010377 -0.20445257 -0.15198692 -390.47965 0 309900 -390.47965 -390.47965 -0.12211801 -0.089744415 -0.1319686 -0.14464102 -390.47965 0 310000 -390.47965 -390.47965 0.012265964 0.029846121 0.042128789 -0.035177018 -390.47965 0 310100 -390.47965 -390.47965 0.0033817419 0.0015182236 0.0036591149 0.0049678872 -390.47965 0 310200 -390.47965 -390.47965 6.0811105e-05 -6.3893106e-06 1.4675274e-05 0.00017414735 -390.47965 0 310300 -390.47965 -390.47965 6.1035142e-06 -7.6909208e-08 1.1643622e-05 6.7438298e-06 -390.47965 0 310400 -390.47965 -390.47965 3.4129238e-08 1.9282013e-08 1.8876969e-08 6.4228732e-08 -390.47965 0 310500 -390.47965 -390.47965 2.9988259e-09 4.4415054e-09 3.1816592e-10 4.2368064e-09 -390.47965 0 310600 -390.47965 -390.47965 -1.4584536e-09 -1.1084097e-09 -5.404654e-09 2.1377029e-09 -390.47965 0 310650 -390.47965 -390.47965 -1.1738631e-09 1.7110485e-09 -3.05969e-09 -2.1729476e-09 -390.47965 0 Loop time of 1.36269 on 1 procs for 1089 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479642595 -390.479651128 -390.479651128 Force two-norm initial, final = 0.0908206 5.00242e-12 Force max component initial, final = 0.0834319 3.63933e-12 Final line search alpha, max atom move = 1 3.63933e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 87.73 Neigh | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Comm | 0.026732 | 0.026732 | 0.026732 | 0.0 | 1.96 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.08 Other | | 0.1384 | | | 10.16 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 310650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310650 -390.47917 -390.47917 2.088366 35.885834 -53.422775 23.802039 -390.47917 0 310700 -390.47919 -390.47919 1.7529964 0.91286773 2.8650863 1.4810352 -390.47919 0 310800 -390.47919 -390.47919 -0.13888639 0.0161165 -0.077244751 -0.35553091 -390.47919 0 310900 -390.47919 -390.47919 -0.14139756 -0.080571141 -0.086392625 -0.25722891 -390.47919 0 311000 -390.47919 -390.47919 -0.041086932 -0.0008469338 -0.13311196 0.010698101 -390.47919 0 311100 -390.47919 -390.47919 0.00016475465 -0.00029344106 -0.00013012726 0.00091783227 -390.47919 0 311200 -390.47919 -390.47919 -5.0046953e-06 -6.4935308e-05 -3.945529e-05 8.9376513e-05 -390.47919 0 311219 -390.47919 -390.47919 1.1742237e-06 4.3728536e-06 5.4570427e-06 -6.3072251e-06 -390.47919 0 Loop time of 0.570204 on 1 procs for 569 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47916958 -390.479192995 -390.479192995 Force two-norm initial, final = 0.0828284 1.18459e-08 Force max component initial, final = 0.0635399 7.50152e-09 Final line search alpha, max atom move = 1 7.50152e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48968 | 0.48968 | 0.48968 | 0.0 | 85.88 Neigh | 0.00455 | 0.00455 | 0.00455 | 0.0 | 0.80 Comm | 0.013876 | 0.013876 | 0.013876 | 0.0 | 2.43 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.0614 | | | 10.77 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 311219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311219 -390.46514 -390.46514 -6.9171169 2.8698371 -86.988726 63.367538 -390.46514 0 311300 -390.46524 -390.46524 -2.4233603 -3.7188322 -0.28883551 -3.2624133 -390.46524 0 311400 -390.46524 -390.46524 -0.061799268 -0.10884585 0.0034467443 -0.079998702 -390.46524 0 311500 -390.46524 -390.46524 -0.10799087 -0.10654686 -0.22152367 0.0040979195 -390.46524 0 311600 -390.46524 -390.46524 0.0014349813 -0.00089644814 0.0077110528 -0.0025096608 -390.46524 0 311700 -390.46524 -390.46524 9.0073592e-05 0.00012091044 7.6763107e-05 7.2547226e-05 -390.46524 0 311800 -390.46524 -390.46524 5.1196224e-09 5.9312383e-08 -5.7694904e-09 -3.8184025e-08 -390.46524 0 311900 -390.46524 -390.46524 1.8038911e-08 -1.4234002e-09 2.9858272e-08 2.5681863e-08 -390.46524 0 311931 -390.46524 -390.46524 1.0958265e-09 -3.011226e-09 1.0918124e-09 5.206893e-09 -390.46524 0 Loop time of 0.825363 on 1 procs for 712 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465135909 -390.465244007 -390.465244007 Force two-norm initial, final = 0.132118 1.01872e-11 Force max component initial, final = 0.103464 6.1925e-12 Final line search alpha, max atom move = 1 6.1925e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69791 | 0.69791 | 0.69791 | 0.0 | 84.56 Neigh | 0.0087512 | 0.0087512 | 0.0087512 | 0.0 | 1.06 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 2.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.08 Other | | 0.1006 | | | 12.19 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 311931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311931 -390.4376 -390.4376 30.621875 19.4574 -89.161661 161.56989 -390.4376 0 312000 -390.4381 -390.4381 0.053788327 2.9373792 0.051460015 -2.8274742 -390.4381 0 312100 -390.43811 -390.43811 0.10341342 0.14833744 0.072075603 0.08982721 -390.43811 0 312200 -390.43811 -390.43811 -0.0049267118 -0.0016566437 0.0014202973 -0.014543789 -390.43811 0 312276 -390.43811 -390.43811 -0.0075735455 -0.037425591 0.014772431 -6.7475865e-05 -390.43811 0 Loop time of 0.327356 on 1 procs for 345 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.43759589 -390.438112136 -390.438112136 Force two-norm initial, final = 0.232324 4.8645e-05 Force max component initial, final = 0.192172 4.45169e-05 Final line search alpha, max atom move = 1 4.45169e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27741 | 0.27741 | 0.27741 | 0.0 | 84.74 Neigh | 0.01553 | 0.01553 | 0.01553 | 0.0 | 4.74 Comm | 0.0088906 | 0.0088906 | 0.0088906 | 0.0 | 2.72 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.11 Other | | 0.02513 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 38 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 : 312276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312276 -390.39787 -390.39787 73.330529 0.83170248 -70.720358 289.88024 -390.39787 0 312300 -390.39928 -390.39928 5.6731328 1.1189064 10.558777 5.3417149 -390.39928 0 312400 -390.39939 -390.39939 0.71131029 0.29878083 1.5188696 0.31628043 -390.39939 0 312500 -390.39939 -390.39939 0.43822512 0.55630578 1.1139527 -0.35558311 -390.39939 0 312600 -390.39939 -390.39939 0.42849384 0.038058485 1.0542817 0.1931413 -390.39939 0 312700 -390.39939 -390.39939 0.013945923 0.060818374 -0.00041274909 -0.018567856 -390.39939 0 312800 -390.39939 -390.39939 0.0058109335 0.004476792 0.005730648 0.0072253605 -390.39939 0 312900 -390.39939 -390.39939 0.018332352 0.036881439 0.017060717 0.0010549008 -390.39939 0 313000 -390.39939 -390.39939 0.00048938332 0.00046271347 0.00047932722 0.00052610926 -390.39939 0 313100 -390.39939 -390.39939 5.0553288e-07 2.0371017e-07 4.4099066e-07 8.7189782e-07 -390.39939 0 313200 -390.39939 -390.39939 5.6116988e-09 5.4712507e-09 6.8709092e-09 4.4929365e-09 -390.39939 0 313236 -390.39939 -390.39939 -3.7657107e-09 -4.8745737e-09 2.4302829e-09 -8.8528414e-09 -390.39939 0 Loop time of 0.982485 on 1 procs for 960 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397874618 -390.399386108 -390.399386108 Force two-norm initial, final = 0.37605 1.42559e-11 Force max component initial, final = 0.344809 1.05287e-11 Final line search alpha, max atom move = 1 1.05287e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82736 | 0.82736 | 0.82736 | 0.0 | 84.21 Neigh | 0.052751 | 0.052751 | 0.052751 | 0.0 | 5.37 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 2.57 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.11 Other | | 0.07593 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 313236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313236 -390.35042 -390.35042 141.55015 -10.411229 -22.812797 457.87448 -390.35042 0 313300 -390.35403 -390.35403 -2.0769958 2.9491477 -5.1135442 -4.0665909 -390.35403 0 313400 -390.35412 -390.35412 0.28002532 -0.23113711 0.59175228 0.47946079 -390.35412 0 313500 -390.35412 -390.35412 0.32323204 0.13410151 -0.079205213 0.91479981 -390.35412 0 313600 -390.35412 -390.35412 0.028313888 0.028797715 0.027012697 0.029131252 -390.35412 0 313700 -390.35412 -390.35412 -0.025147093 -0.018375618 -0.022756996 -0.034308665 -390.35412 0 313786 -390.35412 -390.35412 -0.0018773382 0.0070268993 -0.009329211 -0.0033297031 -390.35412 0 Loop time of 0.706123 on 1 procs for 550 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350419921 -390.354119057 -390.354119057 Force two-norm initial, final = 0.57701 2.32211e-05 Force max component initial, final = 0.544716 1.1102e-05 Final line search alpha, max atom move = 1 1.1102e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58924 | 0.58924 | 0.58924 | 0.0 | 83.45 Neigh | 0.044413 | 0.044413 | 0.044413 | 0.0 | 6.29 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 2.15 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.08 Other | | 0.05665 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 313786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313786 -390.30418 -390.30418 240.14989 47.026488 42.834491 630.5887 -390.30418 0 313800 -390.31022 -390.31022 -63.219803 76.34408 -72.230412 -193.77308 -390.31022 0 313900 -390.31155 -390.31155 6.1861068 7.1451138 5.8634392 5.5497673 -390.31155 0 314000 -390.3116 -390.3116 0.58408929 1.5091362 0.077756948 0.16537471 -390.3116 0 314100 -390.31161 -390.31161 0.16632163 0.2063312 0.16109711 0.1315366 -390.31161 0 314200 -390.31161 -390.31161 0.087985282 0.067198704 0.12220944 0.074547706 -390.31161 0 314300 -390.31161 -390.31161 0.0062846735 0.0044518885 0.005065619 0.0093365129 -390.31161 0 314400 -390.31161 -390.31161 -0.0001315982 -0.00015048031 -0.00016023697 -8.4077307e-05 -390.31161 0 314500 -390.31161 -390.31161 7.0805191e-08 1.9236326e-06 2.2724773e-06 -3.9836943e-06 -390.31161 0 314566 -390.31161 -390.31161 5.3518039e-08 4.2814085e-08 6.3013583e-08 5.4726449e-08 -390.31161 0 Loop time of 1.4248 on 1 procs for 780 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304183654 -390.311607252 -390.311607252 Force two-norm initial, final = 0.794917 1.21284e-10 Force max component initial, final = 0.750403 7.50203e-11 Final line search alpha, max atom move = 1 7.50203e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2046 | 1.2046 | 1.2046 | 0.0 | 84.55 Neigh | 0.044297 | 0.044297 | 0.044297 | 0.0 | 3.11 Comm | 0.038845 | 0.038845 | 0.038845 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1361 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314566 -390.27208 -390.27208 277.20895 153.18667 72.073145 606.36704 -390.27208 0 314600 -390.27816 -390.27816 -7.0322222 -4.1622072 5.5041984 -22.438658 -390.27816 0 314700 -390.27855 -390.27855 0.81617089 0.48941553 0.5261055 1.4329917 -390.27855 0 314800 -390.27856 -390.27856 -0.74288397 -1.5563194 0.63133232 -1.3036648 -390.27856 0 314900 -390.27856 -390.27856 0.65657071 0.14554099 1.2047366 0.61943452 -390.27856 0 315000 -390.27856 -390.27856 -0.03630983 0.010342679 -0.054215732 -0.065056438 -390.27856 0 315100 -390.27856 -390.27856 0.00066009513 -0.007558393 0.0068365231 0.0027021553 -390.27856 0 315200 -390.27856 -390.27856 -1.0638692e-05 1.1041084e-05 -4.3117533e-05 1.6037484e-07 -390.27856 0 315300 -390.27856 -390.27856 -4.7920351e-08 -1.6527019e-08 -7.8545808e-08 -4.8688224e-08 -390.27856 0 315400 -390.27856 -390.27856 2.6748732e-08 -1.4689367e-08 5.3758901e-08 4.1176661e-08 -390.27856 0 315500 -390.27856 -390.27856 -5.1923529e-10 -5.2111059e-09 1.9917166e-10 3.4542284e-09 -390.27856 0 315557 -390.27856 -390.27856 9.2821955e-10 -8.7792107e-10 1.9446918e-09 1.7178879e-09 -390.27856 0 Loop time of 1.24079 on 1 procs for 991 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272077683 -390.278559849 -390.278559849 Force two-norm initial, final = 0.789131 3.36254e-12 Force max component initial, final = 0.72196 2.31636e-12 Final line search alpha, max atom move = 1 2.31636e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 83.82 Neigh | 0.053044 | 0.053044 | 0.053044 | 0.0 | 4.27 Comm | 0.028197 | 0.028197 | 0.028197 | 0.0 | 2.27 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.09 Other | | 0.1183 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 315557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315557 -390.24255 -390.24255 194.59299 119.99346 58.172837 405.61266 -390.24255 0 315600 -390.24547 -390.24547 -51.692706 -45.044202 -52.510078 -57.523839 -390.24547 0 315700 -390.24559 -390.24559 -1.5047866 -1.5273017 -1.4821726 -1.5048856 -390.24559 0 315800 -390.24559 -390.24559 -0.47844189 -0.65695887 -0.55547157 -0.22289523 -390.24559 0 315900 -390.24559 -390.24559 -0.04491116 -0.071193137 0.29183615 -0.35537649 -390.24559 0 316000 -390.24559 -390.24559 0.093456705 0.14323038 0.059793373 0.077346359 -390.24559 0 316100 -390.24559 -390.24559 0.0045070429 0.070450368 -0.028527331 -0.028401909 -390.24559 0 316200 -390.24559 -390.24559 0.00090023282 0.0011865292 3.5259601e-05 0.0014789097 -390.24559 0 316300 -390.24559 -390.24559 5.3834202e-06 0.000245015 0.00030530411 -0.00053416885 -390.24559 0 316400 -390.24559 -390.24559 -1.2906375e-07 2.097993e-07 2.8548454e-07 -8.8247509e-07 -390.24559 0 316485 -390.24559 -390.24559 -7.5982075e-09 -8.4381212e-09 -6.6485003e-09 -7.7080011e-09 -390.24559 0 Loop time of 1.30642 on 1 procs for 928 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.242549846 -390.245589713 -390.245589713 Force two-norm initial, final = 0.538519 1.85423e-11 Force max component initial, final = 0.483174 1.0055e-11 Final line search alpha, max atom move = 1 1.0055e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 88.91 Neigh | 0.034389 | 0.034389 | 0.034389 | 0.0 | 2.63 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 2.07 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.08 Other | | 0.08221 | | | 6.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 316485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316485 -390.20579 -390.20579 190.58805 107.668 61.56843 402.52773 -390.20579 0 316500 -390.20816 -390.20816 -21.007434 1.1209161 -1.3515879 -62.791629 -390.20816 0 316600 -390.20853 -390.20853 -4.7823722 -11.093053 -3.5515815 0.29751826 -390.20853 0 316700 -390.20853 -390.20853 0.11478275 -0.1166612 -0.24668409 0.70769352 -390.20853 0 316800 -390.20853 -390.20853 -0.10450667 -0.16809005 0.070542693 -0.21597264 -390.20853 0 316900 -390.20853 -390.20853 -0.27659426 -0.55230896 -0.49384196 0.21636814 -390.20853 0 317000 -390.20853 -390.20853 0.021860873 0.014721291 0.081870559 -0.031009229 -390.20853 0 317100 -390.20853 -390.20853 0.0020723815 0.0033421683 0.0024751906 0.00039978564 -390.20853 0 317200 -390.20853 -390.20853 -9.6631248e-05 -1.1929583e-05 -0.000126876 -0.00015108816 -390.20853 0 317300 -390.20853 -390.20853 -3.9219591e-07 -4.6260817e-07 -3.1563567e-07 -3.9834389e-07 -390.20853 0 317352 -390.20853 -390.20853 -3.4282679e-08 -8.4321623e-08 -2.4087319e-08 5.5609046e-09 -390.20853 0 Loop time of 1.12367 on 1 procs for 867 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.205786286 -390.208532765 -390.208532765 Force two-norm initial, final = 0.528027 1.06669e-10 Force max component initial, final = 0.479652 1.0051e-10 Final line search alpha, max atom move = 1 1.0051e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97274 | 0.97274 | 0.97274 | 0.0 | 86.57 Neigh | 0.026201 | 0.026201 | 0.026201 | 0.0 | 2.33 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 2.23 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.09 Other | | 0.09841 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 317352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317352 -390.16684 -390.16684 209.00108 110.27225 62.912318 453.81866 -390.16684 0 317400 -390.16987 -390.16987 30.278159 22.365749 27.451374 41.017354 -390.16987 0 317500 -390.16999 -390.16999 -3.086372 -4.821007 0.7756299 -5.213739 -390.16999 0 317600 -390.16999 -390.16999 -1.507405 -0.69375975 -0.53962111 -3.2888342 -390.16999 0 317700 -390.16999 -390.16999 -0.90441311 0.049057025 -0.71031613 -2.0519802 -390.16999 0 317800 -390.16999 -390.16999 0.037355754 0.090434939 0.039345472 -0.017713149 -390.16999 0 317900 -390.16999 -390.16999 -0.061238237 -0.15441665 -0.028411266 -0.00088679948 -390.16999 0 317972 -390.16999 -390.16999 -0.031156115 -0.031728781 -0.042995012 -0.018744552 -390.16999 0 Loop time of 1.27551 on 1 procs for 620 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.166837904 -390.169991238 -390.169991238 Force two-norm initial, final = 0.585119 0.000110818 Force max component initial, final = 0.540941 5.12659e-05 Final line search alpha, max atom move = 1 5.12659e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0262 | 1.0262 | 1.0262 | 0.0 | 80.45 Neigh | 0.070073 | 0.070073 | 0.070073 | 0.0 | 5.49 Comm | 0.034413 | 0.034413 | 0.034413 | 0.0 | 2.70 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.144 | | | 11.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 317972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317972 -390.13192 -390.13192 228.96372 138.08863 56.048169 492.75436 -390.13192 0 318000 -390.13518 -390.13518 17.179251 46.25435 -8.9569931 14.240397 -390.13518 0 318100 -390.13548 -390.13548 3.7996278 4.2873087 0.95402193 6.1575528 -390.13548 0 318200 -390.13549 -390.13549 -0.44092775 -0.50904983 -0.13277714 -0.6809563 -390.13549 0 318300 -390.13549 -390.13549 -0.37260192 -0.2419611 -0.10629938 -0.76954529 -390.13549 0 318386 -390.13549 -390.13549 0.021246125 0.0162071 0.010545189 0.036986084 -390.13549 0 Loop time of 0.953052 on 1 procs for 414 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.131918499 -390.135485779 -390.135485779 Force two-norm initial, final = 0.634036 0.000125103 Force max component initial, final = 0.587572 4.41059e-05 Final line search alpha, max atom move = 1 4.41059e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7297 | 0.7297 | 0.7297 | 0.0 | 76.56 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 12.25 Comm | 0.029938 | 0.029938 | 0.029938 | 0.0 | 3.14 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.05 Other | | 0.07612 | | | 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: 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 = 88 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 : 318386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318386 -390.10634 -390.10634 228.47776 174.33968 39.443918 471.64966 -390.10634 0 318400 -390.10884 -390.10884 -16.719666 -9.2907761 -31.871294 -8.996927 -390.10884 0 318500 -390.10964 -390.10964 1.0619791 -1.27423 4.8156606 -0.35549328 -390.10964 0 318600 -390.10967 -390.10967 0.23114886 4.6250245 -0.89526066 -3.0363172 -390.10967 0 318700 -390.10967 -390.10967 0.32180371 0.39957843 -0.18188745 0.74772014 -390.10967 0 318800 -390.10967 -390.10967 0.012762197 0.030282362 0.017389206 -0.0093849781 -390.10967 0 318900 -390.10967 -390.10967 0.037202851 0.080877016 0.022000685 0.0087308514 -390.10967 0 319000 -390.10967 -390.10967 0.010371996 -0.019101002 0.023754815 0.026462175 -390.10967 0 319100 -390.10967 -390.10967 0.013990022 0.011320272 0.021724945 0.0089248487 -390.10967 0 319200 -390.10967 -390.10967 8.5688777e-05 -0.0001512442 0.00050278098 -9.4470447e-05 -390.10967 0 319300 -390.10967 -390.10967 1.4751554e-06 8.9576154e-07 1.0761474e-06 2.4535574e-06 -390.10967 0 319400 -390.10967 -390.10967 -1.4592317e-07 -3.3406265e-07 -9.2249622e-08 -1.1457222e-08 -390.10967 0 319500 -390.10967 -390.10967 1.8313552e-09 2.0415974e-09 3.9698163e-09 -5.1734807e-10 -390.10967 0 319557 -390.10967 -390.10967 -8.4718356e-09 -9.5871455e-09 -8.0168899e-09 -7.8114715e-09 -390.10967 0 Loop time of 1.30219 on 1 procs for 1171 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.106338314 -390.109670706 -390.109670706 Force two-norm initial, final = 0.617636 1.86099e-11 Force max component initial, final = 0.562661 1.1441e-11 Final line search alpha, max atom move = 1 1.1441e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 83.94 Neigh | 0.071056 | 0.071056 | 0.071056 | 0.0 | 5.46 Comm | 0.033655 | 0.033655 | 0.033655 | 0.0 | 2.58 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.10 Other | | 0.1027 | | | 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: 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 = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319557 -390.09188 -390.09188 199.74158 190.37304 18.208903 390.6428 -390.09188 0 319600 -390.09397 -390.09397 -46.172648 -10.829184 -82.282969 -45.405792 -390.09397 0 319700 -390.09415 -390.09415 1.1093442 1.0770841 1.1627866 1.0881618 -390.09415 0 319800 -390.09416 -390.09416 -0.16783368 -0.91654653 0.49649858 -0.083453087 -390.09416 0 319900 -390.09416 -390.09416 0.020191775 -0.016148738 0.0090761063 0.067647957 -390.09416 0 319971 -390.09416 -390.09416 -5.3489576e-05 0.00042696506 0.00031015281 -0.00089758659 -390.09416 0 Loop time of 0.783848 on 1 procs for 414 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.091878001 -390.094159699 -390.094159699 Force two-norm initial, final = 0.529608 1.41995e-06 Force max component initial, final = 0.466255 1.07141e-06 Final line search alpha, max atom move = 1 1.07141e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6585 | 0.6585 | 0.6585 | 0.0 | 84.01 Neigh | 0.030156 | 0.030156 | 0.030156 | 0.0 | 3.85 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 3.75 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.06 Other | | 0.06527 | | | 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: 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 = 61 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 : 319971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319971 -390.08652 -390.08652 125.05953 146.14848 -5.4351292 234.46525 -390.08652 0 320000 -390.08716 -390.08716 19.68372 14.137818 15.442035 29.471307 -390.08716 0 320100 -390.0873 -390.0873 -4.3580632 -9.2574973 2.604521 -6.4212132 -390.0873 0 320200 -390.0873 -390.0873 0.22740528 0.23984535 0.23476431 0.20760618 -390.0873 0 320300 -390.0873 -390.0873 0.33946038 0.17172697 0.59944561 0.24720855 -390.0873 0 320400 -390.0873 -390.0873 0.00010580343 -0.004940859 0.0033585939 0.0018996754 -390.0873 0 320500 -390.0873 -390.0873 -2.8680809e-05 0.00071927299 0.0015164232 -0.0023217386 -390.0873 0 320600 -390.0873 -390.0873 0.00035365692 0.00041977286 0.0001061086 0.0005350893 -390.0873 0 320700 -390.0873 -390.0873 -0.00037059775 -0.00048930759 -0.0004121066 -0.00021037905 -390.0873 0 320800 -390.0873 -390.0873 3.8402845e-08 -1.409036e-07 2.5552166e-07 5.9047626e-10 -390.0873 0 320900 -390.0873 -390.0873 -3.7909347e-08 -3.2261992e-08 -5.2839284e-08 -2.8626764e-08 -390.0873 0 321000 -390.0873 -390.0873 -8.7929707e-09 -9.1321375e-09 -1.1693716e-08 -5.5530588e-09 -390.0873 0 321069 -390.0873 -390.0873 2.8701123e-09 6.2782019e-09 -1.1492653e-09 3.4814003e-09 -390.0873 0 Loop time of 1.56789 on 1 procs for 1098 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086520983 -390.087304211 -390.087304211 Force two-norm initial, final = 0.334817 1.4319e-11 Force max component initial, final = 0.279974 7.49769e-12 Final line search alpha, max atom move = 1 7.49769e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 85.21 Neigh | 0.059467 | 0.059467 | 0.059467 | 0.0 | 3.79 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 2.26 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0013466 | 0.0013466 | 0.0013466 | 0.0 | 0.09 Other | | 0.1354 | | | 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: 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 = 66 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 : 321069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321069 -390.08664 -390.08664 21.291544 48.924203 -33.204956 48.155386 -390.08664 0 321100 -390.08666 -390.08666 3.7701493 0.18610799 6.3888305 4.7355095 -390.08666 0 321200 -390.08666 -390.08666 -0.12127342 0.079951042 -0.027367468 -0.41640384 -390.08666 0 321300 -390.08666 -390.08666 0.023215023 0.071074917 0.09648743 -0.097917278 -390.08666 0 321400 -390.08666 -390.08666 0.062461011 0.062263956 0.063440709 0.061678368 -390.08666 0 321500 -390.08666 -390.08666 0.011420697 0.0093879071 0.013632773 0.011241412 -390.08666 0 321534 -390.08666 -390.08666 -0.00032817374 0.00034894011 -0.00042002597 -0.00091343536 -390.08666 0 Loop time of 0.664337 on 1 procs for 465 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086641972 -390.086658003 -390.086658003 Force two-norm initial, final = 0.0912315 1.60199e-06 Force max component initial, final = 0.0584367 1.09103e-06 Final line search alpha, max atom move = 1 1.09103e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56803 | 0.56803 | 0.56803 | 0.0 | 85.50 Neigh | 0.0049388 | 0.0049388 | 0.0049388 | 0.0 | 0.74 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 3.90 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.09 Other | | 0.06476 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 321534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321534 -390.09146 -390.09146 -80.280499 -50.904385 -55.606632 -134.33048 -390.09146 0 321600 -390.09192 -390.09192 -2.754131 -6.7287449 -1.089239 -0.44440908 -390.09192 0 321700 -390.09194 -390.09194 0.26803418 0.513045 0.22657685 0.064480686 -390.09194 0 321800 -390.09194 -390.09194 -0.19284918 -0.18431161 -0.10410566 -0.29013026 -390.09194 0 321900 -390.09194 -390.09194 -0.033601101 0.048549871 -0.22252695 0.07317378 -390.09194 0 322000 -390.09194 -390.09194 -0.015154741 -0.057199313 0.054984342 -0.043249252 -390.09194 0 322055 -390.09194 -390.09194 0.0025068511 0.00067173572 0.0058722366 0.00097658097 -390.09194 0 Loop time of 0.987111 on 1 procs for 521 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.09146379 -390.091940312 -390.091940312 Force two-norm initial, final = 0.190639 1.21967e-05 Force max component initial, final = 0.160455 7.01302e-06 Final line search alpha, max atom move = 1 7.01302e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89173 | 0.89173 | 0.89173 | 0.0 | 90.34 Neigh | 0.028849 | 0.028849 | 0.028849 | 0.0 | 2.92 Comm | 0.013249 | 0.013249 | 0.013249 | 0.0 | 1.34 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.05261 | | | 5.33 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 322055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322055 -390.10328 -390.10328 -152.25385 -108.36832 -64.745698 -283.64752 -390.10328 0 322100 -390.1049 -390.1049 -36.867204 -72.422682 -8.1415163 -30.037413 -390.1049 0 322200 -390.10503 -390.10503 -7.9213172 1.5663429 -15.041879 -10.288415 -390.10503 0 322300 -390.10504 -390.10504 0.24572957 0.071235516 0.518539 0.14741419 -390.10504 0 322400 -390.10504 -390.10504 -0.07809518 -0.04217561 -0.046540207 -0.14556972 -390.10504 0 322500 -390.10504 -390.10504 -0.0020732658 -0.023261797 0.038315711 -0.021273711 -390.10504 0 322600 -390.10504 -390.10504 0.033607925 0.042233572 0.025139713 0.033450489 -390.10504 0 322700 -390.10504 -390.10504 -0.002268059 -0.0071032924 -0.0073740922 0.0076732075 -390.10504 0 322800 -390.10504 -390.10504 0.0010234066 0.001427138 0.00051615549 0.0011269262 -390.10504 0 322900 -390.10504 -390.10504 1.4257703e-06 1.8142392e-06 1.3287136e-06 1.1343581e-06 -390.10504 0 323000 -390.10504 -390.10504 -2.2295766e-08 -1.6692369e-07 8.4939227e-08 1.5097165e-08 -390.10504 0 323100 -390.10504 -390.10504 2.6107996e-10 1.2587107e-09 -3.4461321e-09 2.9706613e-09 -390.10504 0 323200 -390.10504 -390.10504 -4.2651711e-10 3.1130131e-10 1.9582691e-10 -1.7866795e-09 -390.10504 0 323229 -390.10504 -390.10504 2.2121999e-09 2.0006962e-09 2.3159908e-09 2.3199126e-09 -390.10504 0 Loop time of 2.31639 on 1 procs for 1174 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.103282685 -390.105042391 -390.105042391 Force two-norm initial, final = 0.382546 5.25037e-12 Force max component initial, final = 0.338741 2.77027e-12 Final line search alpha, max atom move = 1 2.77027e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9945 | 1.9945 | 1.9945 | 0.0 | 86.10 Neigh | 0.090334 | 0.090334 | 0.090334 | 0.0 | 3.90 Comm | 0.058393 | 0.058393 | 0.058393 | 0.0 | 2.52 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.05 Other | | 0.1717 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 74 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 : 323229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323229 -390.12488 -390.12488 -196.65421 -127.84905 -69.543137 -392.57045 -390.12488 0 323300 -390.12781 -390.12781 -4.8128106 -4.8267591 -3.1728747 -6.4387981 -390.12781 0 323400 -390.12791 -390.12791 -1.2456099 -0.88954668 -1.5578363 -1.2894469 -390.12791 0 323500 -390.12791 -390.12791 -1.2413485 -0.084269834 -2.1992576 -1.4405181 -390.12791 0 323600 -390.12791 -390.12791 -2.1666748 -3.6420857 -2.1992675 -0.65867103 -390.12791 0 323700 -390.12791 -390.12791 0.38365783 0.43294081 -0.15158595 0.86961862 -390.12791 0 323800 -390.12791 -390.12791 0.045570243 0.066173418 0.092496446 -0.021959134 -390.12791 0 323900 -390.12791 -390.12791 0.0098610899 0.01933714 0.009012256 0.0012338736 -390.12791 0 324000 -390.12791 -390.12791 0.00013519346 -0.0016122508 -3.2220526e-05 0.0020500517 -390.12791 0 324100 -390.12791 -390.12791 1.3387164e-06 1.1516149e-06 1.3648977e-06 1.4996366e-06 -390.12791 0 324114 -390.12791 -390.12791 1.8972662e-07 1.8884556e-07 5.9490795e-07 -2.1457364e-07 -390.12791 0 Loop time of 1.75677 on 1 procs for 885 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.124878583 -390.127908609 -390.127908609 Force two-norm initial, final = 0.516 2.01507e-09 Force max component initial, final = 0.468643 7.09857e-10 Final line search alpha, max atom move = 1 7.09857e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5346 | 1.5346 | 1.5346 | 0.0 | 87.35 Neigh | 0.078324 | 0.078324 | 0.078324 | 0.0 | 4.46 Comm | 0.026719 | 0.026719 | 0.026719 | 0.0 | 1.52 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.116 | | | 6.60 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 72 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 : 324114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324114 -390.15685 -390.15685 -221.24916 -128.61864 -75.903955 -459.22489 -390.15685 0 324200 -390.16049 -390.16049 7.1685919 -3.9634362 16.492214 8.9769981 -390.16049 0 324300 -390.16051 -390.16051 -0.47105367 -0.39141317 -0.38354257 -0.63820528 -390.16051 0 324400 -390.16051 -390.16051 -0.54328555 -0.6434745 -0.076356073 -0.91002608 -390.16051 0 324500 -390.16051 -390.16051 -1.1344921 -1.3733977 -0.84289116 -1.1871875 -390.16051 0 324600 -390.16051 -390.16051 0.045886625 0.040009124 -0.13267802 0.23032877 -390.16051 0 324700 -390.16051 -390.16051 -0.018083947 -0.0087655543 -0.049730897 0.0042446109 -390.16051 0 324701 -390.16051 -390.16051 0.045213609 0.080969633 0.015345595 0.039325599 -390.16051 0 Loop time of 1.01043 on 1 procs for 587 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.156852862 -390.160512433 -390.160512433 Force two-norm initial, final = 0.595256 0.000116999 Force max component initial, final = 0.547961 9.65764e-05 Final line search alpha, max atom move = 1 9.65764e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88433 | 0.88433 | 0.88433 | 0.0 | 87.52 Neigh | 0.045389 | 0.045389 | 0.045389 | 0.0 | 4.49 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 2.06 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.08 Other | | 0.05896 | | | 5.84 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 89 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 : 324701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324701 -390.19656 -390.19656 -235.7538 -134.84291 -83.629232 -488.78927 -390.19656 0 324800 -390.20011 -390.20011 10.993614 -12.472073 18.889486 26.563428 -390.20011 0 324900 -390.20023 -390.20023 0.42189207 0.49529732 0.27881918 0.49155972 -390.20023 0 325000 -390.20023 -390.20023 -0.27728271 -0.23133844 -0.41274383 -0.18776585 -390.20023 0 325100 -390.20023 -390.20023 -0.079198951 -0.11419838 -0.036373456 -0.087025013 -390.20023 0 325200 -390.20023 -390.20023 -0.14549791 -0.033664574 -0.1620601 -0.24076905 -390.20023 0 325300 -390.20023 -390.20023 -0.0061831395 -0.0071365176 -0.0094280934 -0.0019848075 -390.20023 0 325400 -390.20023 -390.20023 -0.0076909019 1.6033894e-05 -0.015581337 -0.0075074024 -390.20023 0 325500 -390.20023 -390.20023 1.3000549e-05 -0.00069597539 0.0010957646 -0.00036078755 -390.20023 0 325600 -390.20023 -390.20023 -8.0490822e-05 -0.00015862329 -0.00010822484 2.5375671e-05 -390.20023 0 325700 -390.20023 -390.20023 9.5805424e-05 7.5400786e-05 5.4235679e-05 0.00015777981 -390.20023 0 325737 -390.20023 -390.20023 -8.8390484e-07 -2.0863442e-06 4.3243658e-06 -4.8897362e-06 -390.20023 0 Loop time of 2.00129 on 1 procs for 1036 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.196560153 -390.200230663 -390.200230663 Force two-norm initial, final = 0.632918 2.0152e-08 Force max component initial, final = 0.582968 5.83156e-09 Final line search alpha, max atom move = 1 5.83156e-09 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6876 | 1.6876 | 1.6876 | 0.0 | 84.33 Neigh | 0.030734 | 0.030734 | 0.030734 | 0.0 | 1.54 Comm | 0.060196 | 0.060196 | 0.060196 | 0.0 | 3.01 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.06 Other | | 0.2214 | | | 11.06 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 325737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325737 -390.23993 -390.23993 -244.00738 -145.56664 -87.48344 -498.97206 -390.23993 0 325800 -390.24337 -390.24337 3.4636229 -7.6405178 6.9157583 11.115628 -390.24337 0 325900 -390.24347 -390.24347 -0.15559057 -0.42906879 0.16536853 -0.20307146 -390.24347 0 326000 -390.24347 -390.24347 0.74201845 0.82012539 0.50331337 0.90261659 -390.24347 0 326100 -390.24347 -390.24347 0.23137236 0.027685486 0.56498932 0.10144228 -390.24347 0 326200 -390.24347 -390.24347 0.082802446 0.082168523 0.050242854 0.11599596 -390.24347 0 326300 -390.24347 -390.24347 0.24151209 0.47168158 0.070577538 0.18227715 -390.24347 0 326400 -390.24347 -390.24347 0.0723722 0.11240791 -0.02581795 0.13052664 -390.24347 0 326500 -390.24347 -390.24347 0.025457343 0.01261139 0.032488955 0.031271684 -390.24347 0 326600 -390.24347 -390.24347 -0.00083295258 -0.00074444546 -0.00066653768 -0.0010878746 -390.24347 0 326663 -390.24347 -390.24347 -0.001730558 -0.0022341514 -0.00037649066 -0.0025810321 -390.24347 0 Loop time of 1.52167 on 1 procs for 926 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.239933513 -390.243468029 -390.243468029 Force two-norm initial, final = 0.648228 4.14037e-06 Force max component initial, final = 0.59485 3.07682e-06 Final line search alpha, max atom move = 1 3.07682e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 87.47 Neigh | 0.033092 | 0.033092 | 0.033092 | 0.0 | 2.17 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 1.69 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.07 Other | | 0.1307 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 78 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 : 326663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326663 -390.28478 -390.28478 -254.26523 -154.57849 -84.507048 -523.71014 -390.28478 0 326700 -390.28858 -390.28858 56.107608 138.41105 -24.558433 54.470211 -390.28858 0 326800 -390.28878 -390.28878 -2.8653213 -1.3341583 -4.8114088 -2.4503969 -390.28878 0 326900 -390.28878 -390.28878 0.039980139 1.3867256 -0.76094825 -0.50583692 -390.28878 0 327000 -390.28878 -390.28878 -2.8540708 -4.1406091 -0.86945128 -3.5521521 -390.28878 0 327100 -390.28878 -390.28878 -0.16366233 -0.026595434 -0.30781918 -0.15657237 -390.28878 0 327200 -390.28878 -390.28878 -0.11621968 -0.11616865 -0.25045638 0.017965983 -390.28878 0 327300 -390.28878 -390.28878 -0.0029075754 -0.012370344 0.0075120169 -0.0038643992 -390.28878 0 327400 -390.28878 -390.28878 0.012738596 0.01146933 0.01664754 0.010098918 -390.28878 0 327500 -390.28878 -390.28878 0.00066098601 0.00098384871 0.00018574864 0.00081336069 -390.28878 0 327600 -390.28878 -390.28878 0.00013114833 0.00010317875 0.00014477919 0.00014548706 -390.28878 0 327700 -390.28878 -390.28878 1.54746e-05 1.9216227e-05 1.306274e-05 1.4144833e-05 -390.28878 0 327800 -390.28878 -390.28878 1.7588159e-08 2.0385302e-08 2.0324079e-08 1.2055097e-08 -390.28878 0 327900 -390.28878 -390.28878 -4.3718558e-10 -5.2173689e-11 -1.7563582e-09 4.969752e-10 -390.28878 0 328000 -390.28878 -390.28878 -4.3960021e-09 -4.7820656e-09 -6.3292786e-09 -2.076662e-09 -390.28878 0 328017 -390.28878 -390.28878 1.1590963e-10 1.8092976e-11 1.2910488e-10 2.0053103e-10 -390.28878 0 Loop time of 2.56085 on 1 procs for 1354 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28477587 -390.288779438 -390.288779438 Force two-norm initial, final = 0.679405 8.07928e-13 Force max component initial, final = 0.624075 2.38951e-13 Final line search alpha, max atom move = 1 2.38951e-13 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2129 | 2.2129 | 2.2129 | 0.0 | 86.41 Neigh | 0.048103 | 0.048103 | 0.048103 | 0.0 | 1.88 Comm | 0.050053 | 0.050053 | 0.050053 | 0.0 | 1.95 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.06 Other | | 0.2481 | | | 9.69 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 59 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 : 328017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328017 -390.33427 -390.33427 -296.44942 -159.8701 -85.517579 -643.96058 -390.33427 0 328100 -390.34151 -390.34151 52.469611 48.992753 27.589451 80.82663 -390.34151 0 328200 -390.34165 -390.34165 -1.9984887 0.50857079 -3.359898 -3.144139 -390.34165 0 328300 -390.34165 -390.34165 -1.2099996 -1.8542865 -1.3027164 -0.47299599 -390.34165 0 328400 -390.34165 -390.34165 0.44684878 0.42322945 1.0390723 -0.1217554 -390.34165 0 328500 -390.34165 -390.34165 0.16434279 0.26801708 0.06580212 0.15920918 -390.34165 0 328600 -390.34165 -390.34165 0.17213682 0.15930893 0.049801229 0.3073003 -390.34165 0 328700 -390.34165 -390.34165 0.07647327 0.070464887 0.14086153 0.01809339 -390.34165 0 328761 -390.34165 -390.34165 0.009914954 0.0049635944 0.012751433 0.012029834 -390.34165 0 Loop time of 1.48139 on 1 procs for 744 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334265098 -390.341654758 -390.341654758 Force two-norm initial, final = 0.824201 3.38787e-05 Force max component initial, final = 0.767019 1.51782e-05 Final line search alpha, max atom move = 1 1.51782e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 80.29 Neigh | 0.1335 | 0.1335 | 0.1335 | 0.0 | 9.01 Comm | 0.036921 | 0.036921 | 0.036921 | 0.0 | 2.49 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1206 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328761 -390.40085 -390.40085 -284.43575 -71.854859 -66.567925 -714.88447 -390.40085 0 328800 -390.40848 -390.40848 34.969173 -42.606285 56.111443 91.40236 -390.40848 0 328900 -390.40893 -390.40893 -6.7305956 1.4483013 -14.32917 -7.3109179 -390.40893 0 329000 -390.40893 -390.40893 0.30616715 0.78478982 -0.28304501 0.41675664 -390.40893 0 329100 -390.40893 -390.40893 0.36283379 0.16126521 0.91477811 0.012458049 -390.40893 0 329200 -390.40893 -390.40893 -0.47131922 -0.041970832 -0.84467898 -0.52730785 -390.40893 0 329300 -390.40893 -390.40893 0.0011699593 0.012413766 0.00091801326 -0.0098219013 -390.40893 0 329400 -390.40893 -390.40893 0.001532666 0.0019469393 0.0010124492 0.0016386096 -390.40893 0 329500 -390.40893 -390.40893 0.00049923311 0.00047190862 0.00051760175 0.00050818894 -390.40893 0 329600 -390.40893 -390.40893 -2.9206173e-07 3.6142749e-07 -6.0429443e-07 -6.3331824e-07 -390.40893 0 329700 -390.40893 -390.40893 2.0455977e-09 6.8292365e-10 1.4547644e-09 3.999105e-09 -390.40893 0 329800 -390.40893 -390.40893 2.2076022e-10 7.5804517e-09 -1.6792168e-09 -5.2389543e-09 -390.40893 0 329825 -390.40893 -390.40893 -9.9144523e-12 1.2486986e-10 7.1806496e-10 -8.7267818e-10 -390.40893 0 Loop time of 1.41389 on 1 procs for 1064 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400853969 -390.408934228 -390.408934228 Force two-norm initial, final = 0.89182 1.766e-12 Force max component initial, final = 0.850961 1.03895e-12 Final line search alpha, max atom move = 1 1.03895e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2128 | 1.2128 | 1.2128 | 0.0 | 85.78 Neigh | 0.055881 | 0.055881 | 0.055881 | 0.0 | 3.95 Comm | 0.031286 | 0.031286 | 0.031286 | 0.0 | 2.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.08 Other | | 0.1125 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 86 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 : 329825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329825 -390.47478 -390.47478 -182.45647 -8.5568815 4.6526988 -543.46521 -390.47478 0 329900 -390.47865 -390.47865 -1.5825147 0.95253122 -0.131726 -5.5683494 -390.47865 0 330000 -390.47872 -390.47872 -0.87351852 -1.1310791 -0.86500126 -0.62447523 -390.47872 0 330100 -390.47873 -390.47873 -0.1555628 -0.25606896 -0.46985268 0.25923324 -390.47873 0 330200 -390.47873 -390.47873 -0.012384863 0.0080542357 0.0063407828 -0.051549608 -390.47873 0 330300 -390.47873 -390.47873 0.00038494855 -0.00056499094 -0.00090253694 0.0026223735 -390.47873 0 330400 -390.47873 -390.47873 9.3666438e-05 4.4805425e-05 5.9892369e-05 0.00017630152 -390.47873 0 330500 -390.47873 -390.47873 5.7477236e-05 3.6097074e-05 1.1682277e-05 0.00012465236 -390.47873 0 330600 -390.47873 -390.47873 1.1642914e-07 6.8891301e-08 1.4294567e-07 1.3745046e-07 -390.47873 0 330700 -390.47873 -390.47873 1.7111923e-08 2.5139605e-08 2.5083969e-08 1.1121968e-09 -390.47873 0 330795 -390.47873 -390.47873 -2.5385944e-08 -2.2247087e-08 -2.0684699e-08 -3.3226046e-08 -390.47873 0 Loop time of 1.51304 on 1 procs for 970 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474778204 -390.478725646 -390.478725646 Force two-norm initial, final = 0.672797 5.38524e-11 Force max component initial, final = 0.646582 3.95391e-11 Final line search alpha, max atom move = 1 3.95391e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3214 | 1.3214 | 1.3214 | 0.0 | 87.33 Neigh | 0.065118 | 0.065118 | 0.065118 | 0.0 | 4.30 Comm | 0.02767 | 0.02767 | 0.02767 | 0.0 | 1.83 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.08 Other | | 0.09751 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 330795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330795 -390.53847 -390.53847 -108.60592 -17.970089 58.982602 -366.83026 -390.53847 0 330800 -390.53964 -390.53964 -231.44664 -158.19776 -355.07322 -181.06896 -390.53964 0 330900 -390.54016 -390.54016 -2.9419226 -4.1034611 6.4443729 -11.16668 -390.54016 0 331000 -390.54017 -390.54017 -0.2737677 1.3757088 -0.86987237 -1.3271395 -390.54017 0 331100 -390.54017 -390.54017 0.49718652 0.67567567 0.78214019 0.033743696 -390.54017 0 331200 -390.54017 -390.54017 0.034640096 0.024748925 0.035859339 0.043312025 -390.54017 0 331300 -390.54017 -390.54017 0.017664632 0.016153397 0.038659296 -0.0018187969 -390.54017 0 331400 -390.54017 -390.54017 0.029596118 0.011258872 0.0063400276 0.071189454 -390.54017 0 331500 -390.54017 -390.54017 0.00014034391 -0.0026895127 0.0034448773 -0.00033433284 -390.54017 0 331600 -390.54017 -390.54017 -7.571924e-05 0.00033413696 -0.0005002111 -6.1083576e-05 -390.54017 0 331700 -390.54017 -390.54017 -2.505011e-07 -2.8158987e-07 -3.3382175e-08 -4.3653126e-07 -390.54017 0 331800 -390.54017 -390.54017 -6.9585162e-07 -9.886205e-07 -3.7307291e-07 -7.2586144e-07 -390.54017 0 331814 -390.54017 -390.54017 -6.5858584e-08 -7.676434e-08 -2.653129e-08 -9.4280122e-08 -390.54017 0 Loop time of 1.21591 on 1 procs for 1019 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538474561 -390.540168083 -390.540168083 Force two-norm initial, final = 0.459661 1.63862e-10 Force max component initial, final = 0.436317 1.12161e-10 Final line search alpha, max atom move = 1 1.12161e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0458 | 1.0458 | 1.0458 | 0.0 | 86.01 Neigh | 0.043113 | 0.043113 | 0.043113 | 0.0 | 3.55 Comm | 0.036217 | 0.036217 | 0.036217 | 0.0 | 2.98 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.10 Other | | 0.08932 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 331814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331814 -390.58688 -390.58688 -61.826678 -26.788305 75.878739 -234.57047 -390.58688 0 331900 -390.58755 -390.58755 1.6491991 -0.66358901 5.1971821 0.41400425 -390.58755 0 332000 -390.58756 -390.58756 -0.89851239 -1.9069512 -0.11197223 -0.67661375 -390.58756 0 332100 -390.58756 -390.58756 -0.070117263 -0.13373789 -0.059442231 -0.017171668 -390.58756 0 332200 -390.58756 -390.58756 0.0061878468 0.08642781 -0.097529354 0.029665085 -390.58756 0 332300 -390.58756 -390.58756 -0.00060979691 -0.0013927753 0.0027775925 -0.0032142078 -390.58756 0 332400 -390.58756 -390.58756 -1.1650698e-05 7.0385454e-05 -4.744959e-05 -5.7887958e-05 -390.58756 0 332500 -390.58756 -390.58756 -8.8887666e-08 -5.7756701e-07 -3.9846073e-08 3.5075008e-07 -390.58756 0 332600 -390.58756 -390.58756 -1.4853696e-08 -1.4102494e-08 -2.1727436e-08 -8.7311578e-09 -390.58756 0 332700 -390.58756 -390.58756 4.3759289e-09 4.9877065e-09 9.507552e-09 -1.3674717e-09 -390.58756 0 332786 -390.58756 -390.58756 7.2413629e-10 2.3961207e-09 1.2337903e-09 -1.4575022e-09 -390.58756 0 Loop time of 1.6048 on 1 procs for 972 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.586884556 -390.587562232 -390.587562232 Force two-norm initial, final = 0.304555 3.8769e-12 Force max component initial, final = 0.278963 2.84933e-12 Final line search alpha, max atom move = 1 2.84933e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 85.78 Neigh | 0.049268 | 0.049268 | 0.049268 | 0.0 | 3.07 Comm | 0.040089 | 0.040089 | 0.040089 | 0.0 | 2.50 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.07 Other | | 0.1375 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 100 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332786 -390.61872 -390.61872 -32.178509 -12.880064 64.925989 -148.58145 -390.61872 0 332800 -390.61891 -390.61891 2.8309147 2.1406296 13.140073 -6.7879584 -390.61891 0 332900 -390.61897 -390.61897 -0.013091481 -0.13604288 0.09245234 0.0043160953 -390.61897 0 333000 -390.61897 -390.61897 0.26449384 -0.036292019 0.46791627 0.36185726 -390.61897 0 333100 -390.61897 -390.61897 0.018606045 0.023994892 0.010883458 0.020939786 -390.61897 0 333200 -390.61897 -390.61897 0.005425056 0.0061600205 0.0045596537 0.0055554937 -390.61897 0 333300 -390.61897 -390.61897 -0.00066438653 -0.0012360511 -0.00022716852 -0.00052993992 -390.61897 0 333330 -390.61897 -390.61897 -4.1022538e-05 0.00033113199 -0.00057293182 0.00011873221 -390.61897 0 Loop time of 0.700722 on 1 procs for 544 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.618718556 -390.61896692 -390.61896692 Force two-norm initial, final = 0.197814 8.19482e-07 Force max component initial, final = 0.176685 6.81187e-07 Final line search alpha, max atom move = 1 6.81187e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61387 | 0.61387 | 0.61387 | 0.0 | 87.61 Neigh | 0.019202 | 0.019202 | 0.019202 | 0.0 | 2.74 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 1.99 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.05305 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 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 : 333330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333330 -390.63373 -390.63373 -54.812733 -56.652823 21.421004 -129.20638 -390.63373 0 333400 -390.63388 -390.63388 4.1773248 6.0155598 2.6833491 3.8330655 -390.63388 0 333500 -390.63388 -390.63388 0.6775229 1.2047371 0.21783487 0.6099967 -390.63388 0 333600 -390.63388 -390.63388 0.039386539 0.025358679 0.058957547 0.03384339 -390.63388 0 333700 -390.63388 -390.63388 -0.00032540795 -0.009761214 0.0051880388 0.0035969513 -390.63388 0 333800 -390.63388 -390.63388 1.8415654e-06 1.2941394e-05 -1.4217062e-06 -5.9949921e-06 -390.63388 0 333900 -390.63388 -390.63388 1.7509339e-06 1.7437904e-06 1.3689146e-06 2.1400968e-06 -390.63388 0 334000 -390.63388 -390.63388 2.5346636e-09 4.1110883e-09 -3.0092051e-09 6.5021077e-09 -390.63388 0 334019 -390.63388 -390.63388 -7.8719525e-09 -6.7193858e-09 -7.166263e-09 -9.7302086e-09 -390.63388 0 Loop time of 0.929831 on 1 procs for 689 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.633727081 -390.633883745 -390.633883745 Force two-norm initial, final = 0.172059 2.05366e-11 Force max component initial, final = 0.153637 1.15705e-11 Final line search alpha, max atom move = 1 1.15705e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 89.62 Neigh | 0.010443 | 0.010443 | 0.010443 | 0.0 | 1.12 Comm | 0.030003 | 0.030003 | 0.030003 | 0.0 | 3.23 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.08 Other | | 0.05518 | | | 5.93 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 334019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334019 -390.63086 -390.63086 -51.436408 -83.761769 -0.30312664 -70.244329 -390.63086 0 334100 -390.63089 -390.63089 1.0916833 1.3300115 1.9795717 -0.034533259 -390.63089 0 334200 -390.63089 -390.63089 0.12683295 0.4239862 -0.51448949 0.47100215 -390.63089 0 334300 -390.63089 -390.63089 -0.022522788 -0.054742021 -0.0001513244 -0.012675019 -390.63089 0 334400 -390.63089 -390.63089 0.011587048 0.0012419304 0.022968138 0.010551077 -390.63089 0 334500 -390.63089 -390.63089 -0.00097394712 -0.0016824478 -0.0016012874 0.00036189385 -390.63089 0 334523 -390.63089 -390.63089 0.00110461 0.0010287234 0.00097489613 0.0013102103 -390.63089 0 Loop time of 0.696761 on 1 procs for 504 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.63085798 -390.630886842 -390.630886842 Force two-norm initial, final = 0.130246 2.30732e-06 Force max component initial, final = 0.099591 1.55778e-06 Final line search alpha, max atom move = 1 1.55778e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6362 | 0.6362 | 0.6362 | 0.0 | 91.31 Neigh | 0.0061791 | 0.0061791 | 0.0061791 | 0.0 | 0.89 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 1.91 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.08 Other | | 0.04036 | | | 5.79 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 334523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334523 -390.60892 -390.60892 29.178624 -7.2313705 14.182937 80.584304 -390.60892 0 334600 -390.60911 -390.60911 -0.13704562 0.62989357 -0.27298769 -0.76804274 -390.60911 0 334700 -390.60911 -390.60911 -0.30628644 -0.11214971 -0.76814311 -0.038566495 -390.60911 0 334800 -390.60911 -390.60911 0.13543742 0.19683481 0.049946157 0.15953128 -390.60911 0 334864 -390.60911 -390.60911 0.0091079607 -0.022535466 0.031549855 0.018309493 -390.60911 0 Loop time of 0.598141 on 1 procs for 341 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.608916496 -390.60911416 -390.60911416 Force two-norm initial, final = 0.106895 5.8854e-05 Force max component initial, final = 0.0958065 3.75113e-05 Final line search alpha, max atom move = 1 3.75113e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53838 | 0.53838 | 0.53838 | 0.0 | 90.01 Neigh | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.98 Comm | 0.0088484 | 0.0088484 | 0.0088484 | 0.0 | 1.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.03869 | | | 6.47 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 334864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334864 -390.57313 -390.57313 162.65687 56.401944 67.911052 363.65762 -390.57313 0 334900 -390.57477 -390.57477 7.4147311 13.543404 6.611704 2.0890852 -390.57477 0 335000 -390.5749 -390.5749 -1.7151374 -3.1703082 -0.044046031 -1.9310581 -390.5749 0 335100 -390.5749 -390.5749 1.7568374 1.9877971 1.6165088 1.6662065 -390.5749 0 335200 -390.5749 -390.5749 0.019933917 -0.032546952 0.18699207 -0.094643366 -390.5749 0 335214 -390.5749 -390.5749 0.092699111 0.13483982 0.042641 0.10061652 -390.5749 0 Loop time of 0.700028 on 1 procs for 350 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573129104 -390.574901814 -390.574901814 Force two-norm initial, final = 0.458665 0.00021571 Force max component initial, final = 0.432377 0.000160379 Final line search alpha, max atom move = 1 0.000160379 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57371 | 0.57371 | 0.57371 | 0.0 | 81.96 Neigh | 0.060341 | 0.060341 | 0.060341 | 0.0 | 8.62 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 3.73 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.05 Other | | 0.03946 | | | 5.64 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 335214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335214 -390.5339 -390.5339 129.23932 58.217776 19.681344 309.81884 -390.5339 0 335300 -390.53585 -390.53585 2.9928042 2.9548095 3.1390185 2.8845846 -390.53585 0 335400 -390.53588 -390.53588 -1.7263937 -1.5061558 0.031147538 -3.7041728 -390.53588 0 335500 -390.53588 -390.53588 -2.9088197 -4.2723021 -4.8147333 0.3605764 -390.53588 0 335600 -390.53588 -390.53588 -1.3410163 0.52774478 -3.6913789 -0.85941473 -390.53588 0 335700 -390.53588 -390.53588 -0.019975316 0.0043720861 -0.0012745715 -0.063023463 -390.53588 0 335800 -390.53588 -390.53588 -0.010115344 -0.0077088604 0.008264946 -0.030902119 -390.53588 0 335900 -390.53588 -390.53588 -0.011018286 -0.01098042 -0.0088744511 -0.013199988 -390.53588 0 336000 -390.53588 -390.53588 2.5150816e-08 -3.6140081e-06 3.2104315e-06 4.7902906e-07 -390.53588 0 336100 -390.53588 -390.53588 -3.5494281e-08 -2.127446e-07 -2.4953143e-07 3.5579318e-07 -390.53588 0 336193 -390.53588 -390.53588 3.4055294e-09 5.4008329e-09 1.4111295e-09 3.4046258e-09 -390.53588 0 Loop time of 1.13002 on 1 procs for 979 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533897637 -390.535881758 -390.535881758 Force two-norm initial, final = 0.39381 8.18118e-12 Force max component initial, final = 0.368463 6.42511e-12 Final line search alpha, max atom move = 1 6.42511e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95111 | 0.95111 | 0.95111 | 0.0 | 84.17 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 3.51 Comm | 0.026932 | 0.026932 | 0.026932 | 0.0 | 2.38 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.1111 | | | 9.83 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 98 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 : 336193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336193 -390.49406 -390.49406 194.35979 127.57325 9.8765995 445.62952 -390.49406 0 336200 -390.49673 -390.49673 -5.5244944 15.684594 -2.0903609 -30.167716 -390.49673 0 336300 -390.49843 -390.49843 0.4742906 -5.1723135 6.0897104 0.50547487 -390.49843 0 336400 -390.49849 -390.49849 -0.58805211 -0.81730639 -0.30787095 -0.63897899 -390.49849 0 336500 -390.49849 -390.49849 0.23794474 0.31914486 0.25137246 0.14331691 -390.49849 0 336600 -390.49849 -390.49849 0.087832272 0.09487869 0.1039679 0.064650223 -390.49849 0 336700 -390.49849 -390.49849 0.041128834 0.043584156 0.082597563 -0.0027952182 -390.49849 0 336800 -390.49849 -390.49849 -0.00022293466 0.001091324 0.0077465375 -0.0095066654 -390.49849 0 336899 -390.49849 -390.49849 1.8876649e-08 -9.1059035e-07 4.7244385e-06 -3.7572182e-06 -390.49849 0 Loop time of 1.34924 on 1 procs for 706 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.494064546 -390.498489065 -390.498489065 Force two-norm initial, final = 0.573754 2.26732e-08 Force max component initial, final = 0.530126 5.62384e-09 Final line search alpha, max atom move = 0.5 2.81192e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.185 | 1.185 | 1.185 | 0.0 | 87.82 Neigh | 0.082275 | 0.082275 | 0.082275 | 0.0 | 6.10 Comm | 0.021092 | 0.021092 | 0.021092 | 0.0 | 1.56 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.05999 | | | 4.45 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: 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 = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336899 -390.46814 -390.46814 183.31077 148.52676 -3.9409926 405.34656 -390.46814 0 336900 -390.46822 -390.46822 -122.40172 -139.14164 -222.32835 -5.7351709 -390.46822 0 337000 -390.47114 -390.47114 -18.772196 13.474365 -54.515846 -15.275107 -390.47114 0 337100 -390.47116 -390.47116 0.82039831 0.53228352 0.72256318 1.2063482 -390.47116 0 337200 -390.47116 -390.47116 0.90516667 2.0525035 0.11650669 0.54648979 -390.47116 0 337300 -390.47116 -390.47116 0.09487648 0.075349925 0.09935003 0.10992949 -390.47116 0 337400 -390.47116 -390.47116 0.005167842 0.0064149414 0.0066834356 0.0024051489 -390.47116 0 337500 -390.47116 -390.47116 0.0021749501 0.0014302305 0.0033253539 0.001769266 -390.47116 0 337597 -390.47116 -390.47116 -0.0016603447 0.0082225525 -0.011072768 -0.0021308186 -390.47116 0 Loop time of 1.07535 on 1 procs for 698 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468140581 -390.471162018 -390.471162018 Force two-norm initial, final = 0.53154 1.94332e-05 Force max component initial, final = 0.482442 1.31856e-05 Final line search alpha, max atom move = 1 1.31856e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93462 | 0.93462 | 0.93462 | 0.0 | 86.91 Neigh | 0.032703 | 0.032703 | 0.032703 | 0.0 | 3.04 Comm | 0.050377 | 0.050377 | 0.050377 | 0.0 | 4.68 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.05679 | | | 5.28 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: 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 = 74 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 : 337597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337597 -390.44386 -390.44386 2.6724265 -32.766323 -29.051462 69.835065 -390.44386 0 337600 -390.44389 -390.44389 -89.583968 -77.374431 -71.694513 -119.68296 -390.44389 0 337700 -390.44392 -390.44392 -0.80100588 -2.674456 0.74664343 -0.47520504 -390.44392 0 337800 -390.44392 -390.44392 -0.033542017 -0.046631333 -0.030127853 -0.023866865 -390.44392 0 337900 -390.44392 -390.44392 -0.05804283 -0.11310699 -0.086278467 0.025256968 -390.44392 0 338000 -390.44392 -390.44392 0.00048862136 -0.00033479089 -0.00063397872 0.0024346337 -390.44392 0 338100 -390.44392 -390.44392 -0.00025774453 0.00029988816 0.00021355129 -0.001286673 -390.44392 0 338200 -390.44392 -390.44392 -1.2478526e-06 -1.1401172e-05 -1.0741159e-05 1.8398773e-05 -390.44392 0 338300 -390.44392 -390.44392 -1.3477006e-08 3.6636578e-08 4.3542379e-08 -1.2060997e-07 -390.44392 0 338400 -390.44392 -390.44392 -1.0895824e-09 -1.3336231e-09 -4.742445e-09 2.8073208e-09 -390.44392 0 338458 -390.44392 -390.44392 2.2500771e-09 1.4882442e-09 4.5207837e-10 4.8099088e-09 -390.44392 0 Loop time of 1.13788 on 1 procs for 861 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443860842 -390.443918066 -390.443918066 Force two-norm initial, final = 0.0997987 6.48667e-12 Force max component initial, final = 0.0831489 5.72646e-12 Final line search alpha, max atom move = 1 5.72646e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99775 | 0.99775 | 0.99775 | 0.0 | 87.69 Neigh | 0.0063007 | 0.0063007 | 0.0063007 | 0.0 | 0.55 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 1.85 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.1116 | | | 9.81 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 338458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338458 -390.41285 -390.41285 -72.874208 -129.45937 -43.15244 -46.01081 -390.41285 0 338500 -390.41295 -390.41295 2.0940148 2.2879753 1.5640456 2.4300236 -390.41295 0 338600 -390.41295 -390.41295 0.11000715 0.077966716 0.1607523 0.09130245 -390.41295 0 338700 -390.41295 -390.41295 0.21453368 0.24028759 0.47666545 -0.073352 -390.41295 0 338800 -390.41295 -390.41295 0.55463611 0.38283053 0.35623763 0.92484017 -390.41295 0 338900 -390.41295 -390.41295 0.0026193515 -0.011183578 -0.0018443473 0.02088598 -390.41295 0 339000 -390.41295 -390.41295 0.00013631164 7.9173681e-05 0.00019004808 0.00013971316 -390.41295 0 339100 -390.41295 -390.41295 1.8174203e-05 1.5653176e-05 4.5631361e-06 3.4306298e-05 -390.41295 0 339200 -390.41295 -390.41295 -5.2886619e-08 -1.720684e-08 1.2108415e-08 -1.5356143e-07 -390.41295 0 339297 -390.41295 -390.41295 3.0040031e-09 -6.0189024e-09 -1.2133002e-08 2.7163914e-08 -390.41295 0 Loop time of 1.54179 on 1 procs for 839 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412853644 -390.412949863 -390.412949863 Force two-norm initial, final = 0.173882 3.65592e-11 Force max component initial, final = 0.154143 3.23391e-11 Final line search alpha, max atom move = 1 3.23391e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3898 | 1.3898 | 1.3898 | 0.0 | 90.14 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 0.24 Comm | 0.036192 | 0.036192 | 0.036192 | 0.0 | 2.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.06 Other | | 0.111 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 339297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339297 -390.38084 -390.38084 -88.975465 -165.24511 -46.9576 -54.723688 -390.38084 0 339300 -390.38086 -390.38086 36.989526 64.993968 20.706699 25.267913 -390.38086 0 339400 -390.38102 -390.38102 -0.61250544 -0.88922699 -0.22150561 -0.72678373 -390.38102 0 339500 -390.38102 -390.38102 -0.13880601 -0.21897139 -0.099522221 -0.097924419 -390.38102 0 339600 -390.38102 -390.38102 -0.12169763 -0.086179558 -0.049157466 -0.22975588 -390.38102 0 339700 -390.38102 -390.38102 0.06297635 0.05947501 0.074859963 0.054594077 -390.38102 0 339800 -390.38102 -390.38102 0.0005662927 0.0012521589 0.00042640503 2.0314133e-05 -390.38102 0 339900 -390.38102 -390.38102 0.0015292911 0.0017402698 0.00095734066 0.0018902626 -390.38102 0 340000 -390.38102 -390.38102 6.7764341e-06 -3.5264596e-05 3.0451102e-05 2.5142797e-05 -390.38102 0 340100 -390.38102 -390.38102 1.3187105e-08 6.397274e-08 2.5233637e-08 -4.9645062e-08 -390.38102 0 340200 -390.38102 -390.38102 1.0137451e-09 -8.3390603e-10 2.8176723e-09 1.0574689e-09 -390.38102 0 340227 -390.38102 -390.38102 4.4934757e-09 -8.0869147e-09 1.0000901e-08 1.1566441e-08 -390.38102 0 Loop time of 1.25998 on 1 procs for 930 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38084228 -390.381023145 -390.381023145 Force two-norm initial, final = 0.218455 2.09214e-11 Force max component initial, final = 0.19673 1.3768e-11 Final line search alpha, max atom move = 1 1.3768e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 90.48 Neigh | 0.0079842 | 0.0079842 | 0.0079842 | 0.0 | 0.63 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 1.81 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.08 Other | | 0.08797 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 340227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340227 -390.35203 -390.35203 -55.306432 -131.47142 -34.501036 0.05315749 -390.35203 0 340300 -390.35211 -390.35211 0.073487163 -0.25147504 0.35940609 0.11253044 -390.35211 0 340400 -390.35211 -390.35211 0.20021988 0.15988625 0.16683888 0.27393452 -390.35211 0 340500 -390.35211 -390.35211 0.10263001 0.050146746 0.13712219 0.1206211 -390.35211 0 340600 -390.35211 -390.35211 0.034507616 0.022681631 0.035149438 0.045691779 -390.35211 0 340700 -390.35211 -390.35211 0.00055827536 -0.00068275822 0.0040276282 -0.0016700439 -390.35211 0 340800 -390.35211 -390.35211 -2.6824929e-06 -1.9635649e-06 -2.3429354e-06 -3.7409785e-06 -390.35211 0 340900 -390.35211 -390.35211 1.9959399e-07 -2.6185895e-07 2.4237403e-07 6.182669e-07 -390.35211 0 341000 -390.35211 -390.35211 -6.8850124e-09 -9.6438276e-09 -4.4815001e-09 -6.5297095e-09 -390.35211 0 341093 -390.35211 -390.35211 1.5295676e-09 1.9210433e-09 1.1977582e-09 1.4699013e-09 -390.35211 0 Loop time of 1.04735 on 1 procs for 866 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352026636 -390.352114954 -390.352114954 Force two-norm initial, final = 0.164693 4.04287e-12 Force max component initial, final = 0.156499 2.2869e-12 Final line search alpha, max atom move = 1 2.2869e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9237 | 0.9237 | 0.9237 | 0.0 | 88.19 Neigh | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 0.27 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 1.99 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.08 Other | | 0.099 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 341093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341093 -390.32993 -390.32993 24.917295 -28.078514 0.68171054 102.14869 -390.32993 0 341100 -390.32996 -390.32996 -3.2910344 -2.1299708 -4.8697767 -2.8733556 -390.32996 0 341200 -390.32998 -390.32998 -0.26769511 -0.43210274 -0.316529 -0.054453585 -390.32998 0 341300 -390.32998 -390.32998 -0.69041675 -0.64387573 -0.42784347 -0.99953106 -390.32998 0 341400 -390.32998 -390.32998 0.0456822 -0.033268865 0.010731937 0.15958353 -390.32998 0 341500 -390.32998 -390.32998 -0.0035165828 -0.0034453704 -0.0038608793 -0.0032434985 -390.32998 0 341600 -390.32998 -390.32998 7.9711731e-06 -0.0014207152 0.00052401046 0.00092061827 -390.32998 0 341700 -390.32998 -390.32998 1.3011802e-05 2.3159105e-05 -8.8864382e-07 1.6764947e-05 -390.32998 0 341800 -390.32998 -390.32998 6.0482213e-08 -4.0697927e-10 1.5120254e-07 3.0651078e-08 -390.32998 0 341814 -390.32998 -390.32998 -5.2594761e-07 -2.549923e-07 -6.1150806e-07 -7.1134249e-07 -390.32998 0 Loop time of 1.16303 on 1 procs for 721 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329934465 -390.329981734 -390.329981734 Force two-norm initial, final = 0.126727 1.27787e-09 Force max component initial, final = 0.121583 8.46619e-10 Final line search alpha, max atom move = 1 8.46619e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 87.55 Neigh | 0.0061393 | 0.0061393 | 0.0061393 | 0.0 | 0.53 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 1.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.1195 | | | 10.27 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 341814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341814 -390.31728 -390.31728 126.31702 108.24826 47.430323 223.27248 -390.31728 0 341900 -390.31764 -390.31764 4.7782378 16.438015 -10.347739 8.2444382 -390.31764 0 342000 -390.31765 -390.31765 -0.98394434 -1.602385 -0.78029139 -0.56915659 -390.31765 0 342100 -390.31765 -390.31765 -0.58863883 -0.40358679 -0.64360616 -0.71872354 -390.31765 0 342200 -390.31765 -390.31765 0.1107751 0.18574328 0.19410633 -0.047524321 -390.31765 0 342300 -390.31765 -390.31765 -0.041933221 -0.096020648 0.090070192 -0.11984921 -390.31765 0 342400 -390.31765 -390.31765 -0.010080574 -0.007272395 -0.0045446922 -0.018424635 -390.31765 0 342500 -390.31765 -390.31765 -0.0046885757 -0.0015414727 -0.0014489111 -0.011075343 -390.31765 0 342600 -390.31765 -390.31765 1.3923872e-05 0.0001450983 -1.2885372e-05 -9.0441317e-05 -390.31765 0 342700 -390.31765 -390.31765 -1.384087e-07 1.2795786e-05 2.786612e-05 -4.1077131e-05 -390.31765 0 342800 -390.31765 -390.31765 3.3260814e-07 1.8387611e-07 3.1117973e-07 5.0276858e-07 -390.31765 0 342900 -390.31765 -390.31765 -1.5292353e-09 2.8766209e-09 -1.9055117e-09 -5.5588152e-09 -390.31765 0 343000 -390.31765 -390.31765 5.9381162e-09 6.039984e-09 4.8644891e-09 6.9098755e-09 -390.31765 0 343007 -390.31765 -390.31765 2.3789999e-10 1.1816357e-10 -2.8692554e-10 8.8246193e-10 -390.31765 0 Loop time of 1.66774 on 1 procs for 1193 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317275529 -390.31765117 -390.31765117 Force two-norm initial, final = 0.302787 1.47977e-12 Force max component initial, final = 0.265762 1.05042e-12 Final line search alpha, max atom move = 1 1.05042e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4217 | 1.4217 | 1.4217 | 0.0 | 85.25 Neigh | 0.049286 | 0.049286 | 0.049286 | 0.0 | 2.96 Comm | 0.04226 | 0.04226 | 0.04226 | 0.0 | 2.53 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.07 Other | | 0.153 | | | 9.17 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 343007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343007 -390.31561 -390.31561 199.24491 205.60178 82.536045 309.59689 -390.31561 0 343100 -390.31652 -390.31652 1.4660526 3.626705 -0.12248218 0.89393503 -390.31652 0 343200 -390.31655 -390.31655 0.42142525 1.1088372 0.37944087 -0.22400226 -390.31655 0 343300 -390.31655 -390.31655 0.061639869 -0.75185519 0.7241909 0.21258389 -390.31655 0 343400 -390.31655 -390.31655 -0.083918599 -0.20356607 0.077185472 -0.1253752 -390.31655 0 343500 -390.31655 -390.31655 -0.039523211 -0.051296307 -0.06259166 -0.0046816666 -390.31655 0 343600 -390.31655 -390.31655 -0.088630079 -0.081000172 -0.071923946 -0.11296612 -390.31655 0 343700 -390.31655 -390.31655 -0.0052948706 0.0041848388 -0.013504683 -0.0065647679 -390.31655 0 343800 -390.31655 -390.31655 -0.0063640663 -0.056410867 0.010096342 0.027222327 -390.31655 0 343900 -390.31655 -390.31655 -0.00086360895 -0.00078577765 -0.0017091463 -9.5902909e-05 -390.31655 0 344000 -390.31655 -390.31655 -0.00010119374 -5.7918512e-05 -0.00012936192 -0.00011630078 -390.31655 0 344100 -390.31655 -390.31655 -1.3817471e-07 -8.8683546e-08 -3.1720364e-08 -2.9412021e-07 -390.31655 0 344200 -390.31655 -390.31655 -7.3564478e-08 -1.0649986e-07 -7.5969092e-08 -3.8224482e-08 -390.31655 0 344295 -390.31655 -390.31655 1.3959835e-10 -5.1082167e-10 2.1323314e-10 7.1638359e-10 -390.31655 0 Loop time of 1.51619 on 1 procs for 1288 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315608977 -390.31654898 -390.31654898 Force two-norm initial, final = 0.45708 1.47471e-12 Force max component initial, final = 0.368594 8.52972e-13 Final line search alpha, max atom move = 1 8.52972e-13 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 86.15 Neigh | 0.022077 | 0.022077 | 0.022077 | 0.0 | 1.46 Comm | 0.035847 | 0.035847 | 0.035847 | 0.0 | 2.36 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.09 Other | | 0.1503 | | | 9.91 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 53 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 : 344295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344295 -390.32409 -390.32409 206.89554 210.57555 95.807146 314.30392 -390.32409 0 344300 -390.32436 -390.32436 222.28303 160.10152 17.289857 489.45771 -390.32436 0 344400 -390.32513 -390.32513 -0.23597433 -0.65478733 -4.1202987 4.0671631 -390.32513 0 344500 -390.32515 -390.32515 -1.659882 -2.7599833 -0.19470911 -2.0249536 -390.32515 0 344600 -390.32515 -390.32515 -0.89449227 -0.048299733 -1.3825621 -1.252615 -390.32515 0 344700 -390.32515 -390.32515 0.02193121 0.053061379 0.13645596 -0.12372371 -390.32515 0 344800 -390.32515 -390.32515 0.0038817064 0.006935825 0.00093797618 0.0037713182 -390.32515 0 344900 -390.32515 -390.32515 0.0028340427 0.00025233103 0.0035070543 0.0047427427 -390.32515 0 345000 -390.32515 -390.32515 -1.4692811e-05 -7.2486734e-05 -4.2390581e-06 3.264736e-05 -390.32515 0 345063 -390.32515 -390.32515 5.6218384e-06 5.4967106e-06 5.8065348e-06 5.5622696e-06 -390.32515 0 Loop time of 0.797217 on 1 procs for 768 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324092943 -390.325154551 -390.325154551 Force two-norm initial, final = 0.468988 1.34217e-08 Force max component initial, final = 0.374333 6.91865e-09 Final line search alpha, max atom move = 1 6.91865e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 85.23 Neigh | 0.026788 | 0.026788 | 0.026788 | 0.0 | 3.36 Comm | 0.023006 | 0.023006 | 0.023006 | 0.0 | 2.89 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.11 Other | | 0.06688 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 58 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 : 345063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345063 -390.33833 -390.33833 158.32733 146.78563 84.37152 243.82484 -390.33833 0 345100 -390.33882 -390.33882 -3.1007006 -4.6597827 -19.615872 14.973553 -390.33882 0 345200 -390.33889 -390.33889 3.6283039 9.6867852 -2.7072426 3.9053692 -390.33889 0 345300 -390.33889 -390.33889 2.5658697 4.4788396 -0.26368805 3.4824576 -390.33889 0 345400 -390.33889 -390.33889 0.40478668 -0.41794667 0.79966801 0.83263869 -390.33889 0 345500 -390.3389 -390.3389 0.20846236 0.13518788 0.13220509 0.35799411 -390.3389 0 345600 -390.3389 -390.3389 0.21343709 -0.037061642 0.24142039 0.43595252 -390.3389 0 345700 -390.3389 -390.3389 0.051282574 0.037018672 0.14560432 -0.02877527 -390.3389 0 345800 -390.3389 -390.3389 0.0042271042 0.079445346 -0.034314678 -0.032449355 -390.3389 0 345900 -390.3389 -390.3389 5.3028471e-05 1.5267047e-05 -3.1474879e-05 0.00017529325 -390.3389 0 346000 -390.3389 -390.3389 2.4279846e-05 -0.00017257142 -0.00010426253 0.00034967349 -390.3389 0 346100 -390.3389 -390.3389 5.6484695e-06 5.6188891e-06 5.2685527e-06 6.0579666e-06 -390.3389 0 346200 -390.3389 -390.3389 -1.7587785e-08 -4.3108144e-08 -1.5376376e-08 5.7211646e-09 -390.3389 0 346300 -390.3389 -390.3389 -6.2151074e-09 -1.8852302e-08 -6.3412173e-09 6.5481968e-09 -390.3389 0 346334 -390.3389 -390.3389 -2.0818563e-09 -4.7385121e-09 -3.9104661e-10 -1.1160103e-09 -390.3389 0 Loop time of 2.25209 on 1 procs for 1271 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338326587 -390.338895112 -390.338895112 Force two-norm initial, final = 0.3564 6.68036e-12 Force max component initial, final = 0.290506 5.64683e-12 Final line search alpha, max atom move = 1 5.64683e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9705 | 1.9705 | 1.9705 | 0.0 | 87.50 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 1.54 Comm | 0.073931 | 0.073931 | 0.073931 | 0.0 | 3.28 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.06 Other | | 0.1713 | | | 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: 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 = 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 : 346334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346334 -390.35233 -390.35233 66.80562 48.215929 54.032702 98.168228 -390.35233 0 346400 -390.35238 -390.35238 0.80393376 0.35598227 -0.021898009 2.077717 -390.35238 0 346500 -390.35238 -390.35238 -0.057551764 0.080481588 0.026208309 -0.27934519 -390.35238 0 346600 -390.35238 -390.35238 -0.13115475 -0.076302496 -0.0884887 -0.22867306 -390.35238 0 346700 -390.35238 -390.35238 -0.11121835 -0.37372443 0.14379012 -0.10372073 -390.35238 0 346800 -390.35238 -390.35238 -0.01849056 -0.0094111687 -0.030257109 -0.015803402 -390.35238 0 346900 -390.35238 -390.35238 -0.0010567128 -0.0010739305 -0.0010562533 -0.0010399546 -390.35238 0 347000 -390.35238 -390.35238 -0.0001003215 -0.0001396631 -5.9747404e-05 -0.00010155401 -390.35238 0 347100 -390.35238 -390.35238 -2.7800335e-07 -3.0638564e-07 -3.1085264e-07 -2.1677176e-07 -390.35238 0 347200 -390.35238 -390.35238 5.5419173e-10 8.7674532e-10 6.9986714e-10 8.5962719e-11 -390.35238 0 347300 -390.35238 -390.35238 1.4191663e-09 -1.0108407e-09 2.7653745e-09 2.502965e-09 -390.35238 0 347356 -390.35238 -390.35238 -1.0289206e-09 -7.9927327e-10 -9.4888258e-10 -1.3386061e-09 -390.35238 0 Loop time of 1.39276 on 1 procs for 1022 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352326685 -390.352377296 -390.352377296 Force two-norm initial, final = 0.14582 2.32649e-12 Force max component initial, final = 0.116996 1.59537e-12 Final line search alpha, max atom move = 1 1.59537e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 88.82 Neigh | 0.01597 | 0.01597 | 0.01597 | 0.0 | 1.15 Comm | 0.029666 | 0.029666 | 0.029666 | 0.0 | 2.13 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.08 Other | | 0.1088 | | | 7.81 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: 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 = 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 : 347356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347356 -390.36316 -390.36316 -67.407126 -77.463387 17.042628 -141.80062 -390.36316 0 347400 -390.36398 -390.36398 0.38017793 -4.8250766 -6.2514733 12.217084 -390.36398 0 347500 -390.36403 -390.36403 -0.61642052 -1.0743305 -0.83954328 0.06461222 -390.36403 0 347600 -390.36403 -390.36403 -0.23391482 -0.28997525 -0.26659246 -0.14517675 -390.36403 0 347700 -390.36403 -390.36403 0.10378087 0.088831911 0.080309123 0.14220157 -390.36403 0 347800 -390.36403 -390.36403 0.010473256 0.0032649947 0.053903709 -0.025748936 -390.36403 0 347900 -390.36403 -390.36403 0.0033676258 0.0007140312 0.0042212793 0.0051675668 -390.36403 0 347911 -390.36403 -390.36403 -0.0025440439 0.0023215937 -0.0030930711 -0.0068606541 -390.36403 0 Loop time of 0.855599 on 1 procs for 555 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363158481 -390.364030556 -390.364030556 Force two-norm initial, final = 0.205905 9.40629e-06 Force max component initial, final = 0.169014 8.17755e-06 Final line search alpha, max atom move = 1 8.17755e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66699 | 0.66699 | 0.66699 | 0.0 | 77.96 Neigh | 0.050352 | 0.050352 | 0.050352 | 0.0 | 5.89 Comm | 0.057202 | 0.057202 | 0.057202 | 0.0 | 6.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.07 Other | | 0.0803 | | | 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: 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 = 42 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 : 347911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347911 -390.3789 -390.3789 -239.61356 -212.06365 -25.695493 -481.08154 -390.3789 0 348000 -390.38619 -390.38619 17.929928 3.9583608 36.342443 13.48898 -390.38619 0 348100 -390.3865 -390.3865 2.058259 0.82317419 2.3200424 3.0315605 -390.3865 0 348200 -390.3865 -390.3865 1.1196381 0.50445074 1.7028257 1.1516379 -390.3865 0 348300 -390.3865 -390.3865 0.44123021 0.42457623 0.77579754 0.12331686 -390.3865 0 348400 -390.3865 -390.3865 0.11011305 -0.0047112965 0.20501327 0.13003716 -390.3865 0 348500 -390.3865 -390.3865 0.025738647 0.060787333 0.0040890338 0.012339573 -390.3865 0 348600 -390.3865 -390.3865 0.0078500737 0.00057158034 0.01818436 0.0047942805 -390.3865 0 348700 -390.3865 -390.3865 -7.5580821e-05 -0.0014580331 -0.00088450457 0.0021157952 -390.3865 0 348800 -390.3865 -390.3865 1.7899077e-05 5.4194457e-06 2.5421385e-05 2.28564e-05 -390.3865 0 348900 -390.3865 -390.3865 -1.4263287e-07 -1.3588828e-07 -4.8931118e-08 -2.4307923e-07 -390.3865 0 348934 -390.3865 -390.3865 1.7989418e-09 1.0862383e-08 1.4107536e-08 -1.9573093e-08 -390.3865 0 Loop time of 1.43306 on 1 procs for 1023 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378903758 -390.386503119 -390.386503119 Force two-norm initial, final = 0.650277 3.24951e-11 Force max component initial, final = 0.573268 2.33263e-11 Final line search alpha, max atom move = 1 2.33263e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 86.96 Neigh | 0.050445 | 0.050445 | 0.050445 | 0.0 | 3.52 Comm | 0.043041 | 0.043041 | 0.043041 | 0.0 | 3.00 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.08 Other | | 0.09213 | | | 6.43 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: 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 = 108 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 : 348934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348934 -390.41771 -390.41771 -214.73003 -145.12978 -51.941264 -447.11904 -390.41771 0 349000 -390.42199 -390.42199 -3.6715089 -28.411675 10.982299 6.4148492 -390.42199 0 349100 -390.42223 -390.42223 0.12811269 -1.0206991 2.8090187 -1.4039816 -390.42223 0 349200 -390.42224 -390.42224 -0.09158523 -0.090711741 0.072456916 -0.25650086 -390.42224 0 349300 -390.42224 -390.42224 0.042282878 0.16450615 -0.022690353 -0.014967161 -390.42224 0 349400 -390.42224 -390.42224 0.00056932217 0.0015016659 -0.00038690872 0.00059320928 -390.42224 0 349500 -390.42224 -390.42224 0.0027484502 0.0038696486 0.0022655187 0.0021101832 -390.42224 0 349600 -390.42224 -390.42224 3.81818e-06 4.7780006e-06 -4.8663469e-07 7.163174e-06 -390.42224 0 349700 -390.42224 -390.42224 -1.6152184e-08 -1.5209603e-06 -2.4358912e-06 3.908395e-06 -390.42224 0 349791 -390.42224 -390.42224 2.6891116e-08 3.1858956e-08 2.2637246e-08 2.6177144e-08 -390.42224 0 Loop time of 1.56999 on 1 procs for 857 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417706752 -390.422242603 -390.422242603 Force two-norm initial, final = 0.583774 5.76695e-11 Force max component initial, final = 0.532331 3.79081e-11 Final line search alpha, max atom move = 1 3.79081e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 86.40 Neigh | 0.064632 | 0.064632 | 0.064632 | 0.0 | 4.12 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 2.57 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1073 | | | 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: 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 = 79 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 : 349791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349791 -390.45401 -390.45401 -131.86297 -45.408848 -66.958891 -283.22118 -390.45401 0 349800 -390.45487 -390.45487 86.663698 64.599822 54.103324 141.28795 -390.45487 0 349900 -390.45541 -390.45541 -1.386672 -0.72982725 -2.2218062 -1.2083825 -390.45541 0 350000 -390.45542 -390.45542 0.095194657 0.084363577 0.075608396 0.125612 -390.45542 0 350100 -390.45542 -390.45542 0.093093606 0.1649827 0.012117701 0.10218041 -390.45542 0 350200 -390.45542 -390.45542 0.21180525 0.10231818 0.37427545 0.1588221 -390.45542 0 350300 -390.45542 -390.45542 0.0042399163 0.0087558129 -0.00089404972 0.0048579857 -390.45542 0 350400 -390.45542 -390.45542 0.0010177538 -0.00071340226 0.002185875 0.0015807886 -390.45542 0 350500 -390.45542 -390.45542 0.0029215831 0.0023753142 0.0038724596 0.0025169755 -390.45542 0 350600 -390.45542 -390.45542 -4.7004721e-07 1.4026925e-06 -1.9739867e-06 -8.3884751e-07 -390.45542 0 350700 -390.45542 -390.45542 8.785348e-09 1.1729908e-08 9.6752408e-09 4.9508952e-09 -390.45542 0 350759 -390.45542 -390.45542 6.4909796e-10 9.022656e-09 -5.5051353e-09 -1.5702268e-09 -390.45542 0 Loop time of 1.51081 on 1 procs for 968 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454009526 -390.455416589 -390.455416589 Force two-norm initial, final = 0.363326 1.31061e-11 Force max component initial, final = 0.337003 1.0732e-11 Final line search alpha, max atom move = 1 1.0732e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 86.48 Neigh | 0.037537 | 0.037537 | 0.037537 | 0.0 | 2.48 Comm | 0.04221 | 0.04221 | 0.04221 | 0.0 | 2.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.07 Other | | 0.1232 | | | 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: 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 = 56 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 : 350759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350759 -390.4763 -390.4763 -62.671712 45.794802 -74.795221 -159.01472 -390.4763 0 350800 -390.47666 -390.47666 15.875973 20.554896 14.66639 12.406632 -390.47666 0 350900 -390.47668 -390.47668 0.089388432 -0.069699532 0.03634217 0.30152266 -390.47668 0 351000 -390.47668 -390.47668 0.38410621 0.10118453 0.60126479 0.44986931 -390.47668 0 351100 -390.47668 -390.47668 0.071210991 0.084718758 0.071232112 0.057682102 -390.47668 0 351175 -390.47668 -390.47668 -0.0017815618 -0.0081365474 0.0067062355 -0.0039143736 -390.47668 0 Loop time of 0.644223 on 1 procs for 416 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476299636 -390.476677932 -390.476677932 Force two-norm initial, final = 0.221895 1.48991e-05 Force max component initial, final = 0.189157 9.67623e-06 Final line search alpha, max atom move = 1 9.67623e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5547 | 0.5547 | 0.5547 | 0.0 | 86.10 Neigh | 0.027057 | 0.027057 | 0.027057 | 0.0 | 4.20 Comm | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.90 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.07 Other | | 0.04965 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 32 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 : 351175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351175 -390.48361 -390.48361 -56.13134 14.649109 -90.172063 -92.871065 -390.48361 0 351200 -390.48369 -390.48369 3.5121776 7.8976257 8.8924281 -6.2535209 -390.48369 0 351300 -390.48371 -390.48371 -3.6605464 -4.862662 -3.5005294 -2.6184478 -390.48371 0 351400 -390.48371 -390.48371 0.023765272 -0.1711562 0.15056546 0.091886559 -390.48371 0 351500 -390.48371 -390.48371 -0.040628194 -0.060923924 0.06481082 -0.12577148 -390.48371 0 351600 -390.48371 -390.48371 0.00063351338 0.00073067238 0.00072993963 0.00043992812 -390.48371 0 351700 -390.48371 -390.48371 -0.00028380515 -0.00033804244 -0.00021333345 -0.00030003956 -390.48371 0 351800 -390.48371 -390.48371 -1.4035488e-06 -6.6446915e-06 -8.6368024e-06 1.1070847e-05 -390.48371 0 351900 -390.48371 -390.48371 -3.4190545e-07 -5.8888008e-07 -1.8204429e-08 -4.1863185e-07 -390.48371 0 352000 -390.48371 -390.48371 -1.739625e-08 -1.4193682e-07 4.0668396e-08 4.9079671e-08 -390.48371 0 352100 -390.48371 -390.48371 -1.7199572e-08 3.3477979e-09 -3.160024e-08 -2.3346274e-08 -390.48371 0 352136 -390.48371 -390.48371 -1.5594373e-09 -7.5004924e-10 -2.7123568e-09 -1.2159058e-09 -390.48371 0 Loop time of 1.47325 on 1 procs for 961 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483611541 -390.483713438 -390.483713438 Force two-norm initial, final = 0.156962 6.42522e-12 Force max component initial, final = 0.110461 3.22613e-12 Final line search alpha, max atom move = 1 3.22613e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 88.47 Neigh | 0.020732 | 0.020732 | 0.020732 | 0.0 | 1.41 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 1.87 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.08 Other | | 0.1203 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 352136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352136 -390.47688 -390.47688 -41.654558 -13.746075 -98.878279 -12.339319 -390.47688 0 352200 -390.47689 -390.47689 0.12614884 -0.048041242 -0.2639423 0.69043007 -390.47689 0 352300 -390.47689 -390.47689 -0.037776357 -0.071187419 -0.078895321 0.036753668 -390.47689 0 352400 -390.47689 -390.47689 -0.0072145924 0.025645584 -0.0045551433 -0.042734218 -390.47689 0 352500 -390.47689 -390.47689 0.0086518499 0.0052513214 -0.018286161 0.038990389 -390.47689 0 352600 -390.47689 -390.47689 0.002229144 0.0023585925 0.0028013612 0.0015274783 -390.47689 0 352612 -390.47689 -390.47689 0.0011273147 0.0022950728 0.0013264006 -0.00023952938 -390.47689 0 Loop time of 1.0316 on 1 procs for 476 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476879962 -390.476889153 -390.476889153 Force two-norm initial, final = 0.119845 3.17604e-06 Force max component initial, final = 0.117596 2.7293e-06 Final line search alpha, max atom move = 1 2.7293e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93037 | 0.93037 | 0.93037 | 0.0 | 90.19 Neigh | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.18 Comm | 0.041217 | 0.041217 | 0.041217 | 0.0 | 4.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.0575 | | | 5.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 352612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352612 -390.45582 -390.45582 15.686422 14.096247 -85.518446 118.48146 -390.45582 0 352700 -390.45611 -390.45611 -1.2778304 -1.4793966 -1.1304875 -1.2236071 -390.45611 0 352800 -390.45611 -390.45611 -0.034439288 0.019600068 -0.13753674 0.014618807 -390.45611 0 352900 -390.45611 -390.45611 0.0060005259 0.0061217453 0.006653951 0.0052258814 -390.45611 0 352998 -390.45611 -390.45611 1.7399558e-05 0.00012464605 9.8438088e-05 -0.00017088546 -390.45611 0 Loop time of 0.697477 on 1 procs for 386 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455817384 -390.456108959 -390.456108959 Force two-norm initial, final = 0.183514 4.78674e-07 Force max component initial, final = 0.140902 2.03203e-07 Final line search alpha, max atom move = 1 2.03203e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6153 | 0.6153 | 0.6153 | 0.0 | 88.22 Neigh | 0.028822 | 0.028822 | 0.028822 | 0.0 | 4.13 Comm | 0.010996 | 0.010996 | 0.010996 | 0.0 | 1.58 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.06 Other | | 0.04187 | | | 6.00 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 352998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352998 -390.42068 -390.42068 72.540832 8.2585859 -59.35103 268.71494 -390.42068 0 353000 -390.42076 -390.42076 -0.15383695 13.48035 27.873306 -41.815167 -390.42076 0 353100 -390.42188 -390.42188 -5.1300261 2.2803901 -4.3862572 -13.284211 -390.42188 0 353200 -390.42189 -390.42189 -0.10938607 0.62578185 -0.64039677 -0.31354329 -390.42189 0 353300 -390.42189 -390.42189 0.13985464 0.25335538 -0.11833384 0.28454237 -390.42189 0 353400 -390.42189 -390.42189 0.0038900181 -0.013685129 0.017822886 0.0075322973 -390.42189 0 353500 -390.42189 -390.42189 0.014190339 0.015298562 0.011534719 0.015737734 -390.42189 0 353594 -390.42189 -390.42189 0.0081301648 0.0087600019 0.012383258 0.0032472343 -390.42189 0 Loop time of 0.868782 on 1 procs for 596 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420682215 -390.421889465 -390.421889465 Force two-norm initial, final = 0.347037 2.04752e-05 Force max component initial, final = 0.319577 1.47302e-05 Final line search alpha, max atom move = 1 1.47302e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73883 | 0.73883 | 0.73883 | 0.0 | 85.04 Neigh | 0.029488 | 0.029488 | 0.029488 | 0.0 | 3.39 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 3.89 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.08 Other | | 0.06584 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 58 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 : 353594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353594 -390.37476 -390.37476 140.01655 -6.1584638 -19.313271 445.52138 -390.37476 0 353600 -390.37684 -390.37684 170.41279 75.132884 54.813462 381.29202 -390.37684 0 353700 -390.37786 -390.37786 -1.2723748 -0.81827749 -6.0726873 3.0738404 -390.37786 0 353800 -390.37787 -390.37787 -0.74643738 -0.47555951 -0.52750554 -1.2362471 -390.37787 0 353900 -390.37787 -390.37787 -0.17792941 -0.024681803 -0.31161576 -0.19749066 -390.37787 0 354000 -390.37787 -390.37787 -0.22119889 -0.18359198 -0.077776324 -0.40222837 -390.37787 0 354100 -390.37787 -390.37787 -0.052000169 -0.016595502 -0.062461682 -0.076943322 -390.37787 0 354200 -390.37787 -390.37787 -0.0015872723 -0.0056583079 0.004339217 -0.0034427259 -390.37787 0 354249 -390.37787 -390.37787 0.00055321432 0.0026690969 1.0934278e-05 -0.0010203883 -390.37787 0 Loop time of 1.09301 on 1 procs for 655 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374762458 -390.377872463 -390.377872463 Force two-norm initial, final = 0.560267 3.79101e-06 Force max component initial, final = 0.529913 3.17587e-06 Final line search alpha, max atom move = 1 3.17587e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92019 | 0.92019 | 0.92019 | 0.0 | 84.19 Neigh | 0.031849 | 0.031849 | 0.031849 | 0.0 | 2.91 Comm | 0.035698 | 0.035698 | 0.035698 | 0.0 | 3.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.1044 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 67 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 : 354249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354249 -390.32553 -390.32553 243.58178 46.168078 40.950619 643.62664 -390.32553 0 354300 -390.33193 -390.33193 -6.8392577 -4.9931066 -25.271918 9.7472518 -390.33193 0 354400 -390.33231 -390.33231 -0.08643261 0.057512682 -0.6098019 0.29299139 -390.33231 0 354500 -390.33231 -390.33231 0.57149963 1.4288046 0.14168257 0.14401173 -390.33231 0 354600 -390.33231 -390.33231 0.06275442 0.10731456 0.050514453 0.030434251 -390.33231 0 354700 -390.33231 -390.33231 0.0016907183 0.017565443 0.018056432 -0.03054972 -390.33231 0 354800 -390.33231 -390.33231 -0.0064378837 -0.0066516081 -0.0049405481 -0.0077214948 -390.33231 0 354891 -390.33231 -390.33231 0.0089259831 0.0082184438 0.0089639075 0.0095955981 -390.33231 0 Loop time of 0.715955 on 1 procs for 642 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325530539 -390.332310629 -390.332310629 Force two-norm initial, final = 0.809024 1.9433e-05 Force max component initial, final = 0.765721 1.14145e-05 Final line search alpha, max atom move = 1 1.14145e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5919 | 0.5919 | 0.5919 | 0.0 | 82.67 Neigh | 0.043344 | 0.043344 | 0.043344 | 0.0 | 6.05 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 2.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.10 Other | | 0.05941 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354891 -390.2885 -390.2885 342.34842 192.33236 92.540896 742.17201 -390.2885 0 354900 -390.29529 -390.29529 -601.51623 -603.32269 -537.34958 -663.87641 -390.29529 0 355000 -390.29758 -390.29758 -9.245562 27.711117 -20.197021 -35.250782 -390.29758 0 355100 -390.29761 -390.29761 2.5747121 4.1961733 2.1100923 1.4178708 -390.29761 0 355200 -390.29762 -390.29762 0.78483647 0.39135904 0.47570078 1.4874496 -390.29762 0 355300 -390.29762 -390.29762 0.185726 0.34654187 0.16283374 0.047802398 -390.29762 0 355400 -390.29762 -390.29762 -0.074644815 -0.1283428 -0.1093791 0.013787454 -390.29762 0 355500 -390.29762 -390.29762 0.069265531 0.15350874 0.069300972 -0.015013117 -390.29762 0 355600 -390.29762 -390.29762 -0.0084267717 -0.030955039 0.007032589 -0.0013578646 -390.29762 0 355700 -390.29762 -390.29762 0.01543612 -0.012513864 0.0054121527 0.05341007 -390.29762 0 355800 -390.29762 -390.29762 0.010627998 0.013427919 0.0070908061 0.011365269 -390.29762 0 355900 -390.29762 -390.29762 0.0079917299 0.012721947 0.011976185 -0.00072294171 -390.29762 0 356000 -390.29762 -390.29762 0.0025507781 0.0024527863 0.0036358456 0.0015637024 -390.29762 0 356100 -390.29762 -390.29762 2.8974638e-07 1.8896086e-07 7.5113553e-07 -7.0857237e-08 -390.29762 0 356121 -390.29762 -390.29762 -1.1691321e-06 -4.6197865e-06 3.2325354e-06 -2.1201451e-06 -390.29762 0 Loop time of 2.01053 on 1 procs for 1230 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288504532 -390.297616742 -390.297616742 Force two-norm initial, final = 0.962668 8.77811e-09 Force max component initial, final = 0.883364 5.50209e-09 Final line search alpha, max atom move = 1 5.50209e-09 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 85.76 Neigh | 0.083101 | 0.083101 | 0.083101 | 0.0 | 4.13 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 1.77 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.07 Other | | 0.1659 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 96 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 : 356121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356121 -390.26407 -390.26407 230.31417 140.84982 75.062252 475.03044 -390.26407 0 356200 -390.26774 -390.26774 -0.30504635 30.227107 -15.517105 -15.625142 -390.26774 0 356300 -390.26777 -390.26777 -2.2668862 -2.2001626 -0.43523359 -4.1652625 -390.26777 0 356400 -390.26777 -390.26777 0.087490514 0.10909673 -0.08245149 0.23582631 -390.26777 0 356500 -390.26777 -390.26777 2.7660572e-05 0.00022309358 -0.00014237655 2.2646835e-06 -390.26777 0 356600 -390.26777 -390.26777 1.8856436e-06 2.0269688e-06 1.7491501e-06 1.8808119e-06 -390.26777 0 356700 -390.26777 -390.26777 -1.4887997e-08 2.6602237e-08 1.1026204e-07 -1.8152827e-07 -390.26777 0 356800 -390.26777 -390.26777 1.5662781e-08 8.6408881e-09 2.3313541e-08 1.5033913e-08 -390.26777 0 356838 -390.26777 -390.26777 -8.0929027e-09 -7.3242928e-09 -9.9026063e-09 -7.051809e-09 -390.26777 0 Loop time of 1.03925 on 1 procs for 717 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264065746 -390.267768623 -390.267768623 Force two-norm initial, final = 0.627861 1.73021e-11 Force max component initial, final = 0.565744 1.1797e-11 Final line search alpha, max atom move = 1 1.1797e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88522 | 0.88522 | 0.88522 | 0.0 | 85.18 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 2.63 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 3.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.08 Other | | 0.09233 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 356838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356838 -390.23151 -390.23151 187.4574 93.931825 70.013262 398.4271 -390.23151 0 356900 -390.23395 -390.23395 -0.40917913 5.8345564 -2.3974439 -4.6646499 -390.23395 0 357000 -390.234 -390.234 -5.0409768 -6.6425184 -4.8228489 -3.6575629 -390.234 0 357100 -390.234 -390.234 -0.4049199 0.033667586 -0.47204787 -0.7763794 -390.234 0 357200 -390.234 -390.234 -0.021504239 -0.023320264 -0.014351057 -0.026841397 -390.234 0 357300 -390.234 -390.234 0.038547358 0.068204773 0.010034813 0.037402489 -390.234 0 357400 -390.234 -390.234 0.0017824501 -0.00025280494 0.0039519246 0.0016482307 -390.234 0 357500 -390.234 -390.234 0.0026062134 -0.00043154681 0.0035429319 0.004707255 -390.234 0 357600 -390.234 -390.234 4.6149337e-05 0.0011201507 -0.00025065241 -0.0007310503 -390.234 0 357700 -390.234 -390.234 6.3702739e-06 5.8949517e-06 8.3553104e-06 4.8605597e-06 -390.234 0 357800 -390.234 -390.234 6.0675689e-08 6.7894293e-08 -5.3844628e-07 6.5257905e-07 -390.234 0 357900 -390.234 -390.234 1.990462e-08 3.340843e-08 5.8148074e-08 -3.1842645e-08 -390.234 0 357977 -390.234 -390.234 -1.1784643e-09 -6.5108998e-11 -1.3309953e-09 -2.1392885e-09 -390.234 0 Loop time of 1.92222 on 1 procs for 1139 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.231510925 -390.233999151 -390.233999151 Force two-norm initial, final = 0.519659 4.9757e-12 Force max component initial, final = 0.474681 2.54884e-12 Final line search alpha, max atom move = 1 2.54884e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 85.91 Neigh | 0.062716 | 0.062716 | 0.062716 | 0.0 | 3.26 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 1.59 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.06 Other | | 0.1762 | | | 9.17 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 76 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 : 357977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357977 -390.19453 -390.19453 189.48825 80.000739 68.99693 419.46708 -390.19453 0 358000 -390.19681 -390.19681 -9.0677134 -5.9630767 -11.495299 -9.7447645 -390.19681 0 358100 -390.19701 -390.19701 -6.2993655 -8.1576862 -10.938499 0.19808928 -390.19701 0 358200 -390.19701 -390.19701 0.31048763 0.40661773 0.23981501 0.28503014 -390.19701 0 358300 -390.19701 -390.19701 0.2078613 0.1998125 -0.0059011661 0.42967257 -390.19701 0 358400 -390.19701 -390.19701 -2.585906e-05 0.00060455005 -0.00035411783 -0.00032800939 -390.19701 0 358500 -390.19701 -390.19701 -2.9245708e-06 -1.7205982e-06 -1.8532324e-06 -5.1998818e-06 -390.19701 0 358504 -390.19701 -390.19701 9.9843584e-06 1.2825755e-05 1.2020078e-05 5.1072415e-06 -390.19701 0 Loop time of 0.642727 on 1 procs for 527 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.194525906 -390.197013234 -390.197013234 Force two-norm initial, final = 0.536973 2.20744e-08 Force max component initial, final = 0.499892 1.52898e-08 Final line search alpha, max atom move = 1 1.52898e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53866 | 0.53866 | 0.53866 | 0.0 | 83.81 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 3.63 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.08 Other | | 0.05926 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 358504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358504 -390.15876 -390.15876 206.35085 106.33757 64.210861 448.50411 -390.15876 0 358600 -390.16142 -390.16142 0.71498274 -0.028302884 2.9421924 -0.7689413 -390.16142 0 358700 -390.16144 -390.16144 2.5755593 2.3812719 3.5919803 1.7534257 -390.16144 0 358800 -390.16144 -390.16144 0.40459889 1.1641833 -0.97552558 1.0251389 -390.16144 0 358900 -390.16145 -390.16145 0.095500006 0.07196626 -0.030973154 0.24550691 -390.16145 0 359000 -390.16145 -390.16145 0.0023413509 -0.01278855 -0.039518292 0.059330895 -390.16145 0 359043 -390.16145 -390.16145 -0.015090976 -0.039699071 -0.028161123 0.022587266 -390.16145 0 Loop time of 0.779422 on 1 procs for 539 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.158762052 -390.161445168 -390.161445168 Force two-norm initial, final = 0.573231 6.43751e-05 Force max component initial, final = 0.534662 4.73406e-05 Final line search alpha, max atom move = 1 4.73406e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60845 | 0.60845 | 0.60845 | 0.0 | 78.06 Neigh | 0.075843 | 0.075843 | 0.075843 | 0.0 | 9.73 Comm | 0.029511 | 0.029511 | 0.029511 | 0.0 | 3.79 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.08 Other | | 0.06484 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 76 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 : 359043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359043 -390.12966 -390.12966 209.26693 144.61789 50.307827 432.87507 -390.12966 0 359100 -390.1321 -390.1321 0.36291815 15.947911 2.9714748 -17.830632 -390.1321 0 359200 -390.13218 -390.13218 -10.325108 -6.6881836 -11.915052 -12.372088 -390.13218 0 359300 -390.13219 -390.13219 0.12491732 0.1591267 0.1063448 0.10928046 -390.13219 0 359400 -390.13219 -390.13219 0.030945384 -0.48971757 1.1096349 -0.52708117 -390.13219 0 359500 -390.13219 -390.13219 0.024401975 0.0091336952 0.023523842 0.040548389 -390.13219 0 359600 -390.13219 -390.13219 0.040303888 0.02096146 0.11893854 -0.018988337 -390.13219 0 359700 -390.13219 -390.13219 0.0075839054 0.021628633 0.0050995743 -0.0039764913 -390.13219 0 359800 -390.13219 -390.13219 -7.9300297e-05 3.7016061e-05 0.0006888554 -0.00096377235 -390.13219 0 359803 -390.13219 -390.13219 2.241296e-05 9.236093e-05 -4.1571442e-05 1.6449393e-05 -390.13219 0 Loop time of 1.29141 on 1 procs for 760 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.12965838 -390.132185304 -390.132185304 Force two-norm initial, final = 0.562329 5.5833e-07 Force max component initial, final = 0.51622 1.10611e-07 Final line search alpha, max atom move = 1 1.10611e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 80.98 Neigh | 0.080967 | 0.080967 | 0.080967 | 0.0 | 6.27 Comm | 0.03926 | 0.03926 | 0.03926 | 0.0 | 3.04 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.07 Other | | 0.1244 | | | 9.63 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: 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 = 94 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 : 359803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359803 -390.11059 -390.11059 190.45695 169.74951 30.750833 370.87051 -390.11059 0 359900 -390.11238 -390.11238 4.0028773 4.1154329 4.1826551 3.710544 -390.11238 0 360000 -390.11243 -390.11243 0.27685781 0.23028395 0.44373663 0.15655286 -390.11243 0 360100 -390.11243 -390.11243 0.52649745 0.45188497 0.95186036 0.17574703 -390.11243 0 360200 -390.11243 -390.11243 0.071628356 0.13748229 0.0028081623 0.074594621 -390.11243 0 360300 -390.11243 -390.11243 0.2452899 0.3384005 0.41764503 -0.020175824 -390.11243 0 360400 -390.11243 -390.11243 0.16484086 0.25026797 -0.075061735 0.31931633 -390.11243 0 360500 -390.11243 -390.11243 0.05896416 0.08232714 0.078671821 0.015893518 -390.11243 0 360600 -390.11243 -390.11243 -0.0022072926 -0.0067285349 -0.0016340386 0.0017406955 -390.11243 0 360700 -390.11243 -390.11243 -0.00097396769 -0.00072341085 -0.0018309068 -0.0003675854 -390.11243 0 360800 -390.11243 -390.11243 -0.0017609571 -0.0015036836 -0.0021012816 -0.0016779063 -390.11243 0 360900 -390.11243 -390.11243 1.0103754e-05 -4.8651024e-06 -2.9481903e-05 6.4658267e-05 -390.11243 0 361000 -390.11243 -390.11243 1.6813121e-06 1.3166296e-06 1.3502552e-06 2.3770515e-06 -390.11243 0 361100 -390.11243 -390.11243 2.742778e-09 4.2079961e-09 2.7282451e-09 1.2920927e-09 -390.11243 0 361142 -390.11243 -390.11243 -2.6181932e-10 3.1970198e-10 -9.4457766e-11 -1.0107022e-09 -390.11243 0 Loop time of 1.54579 on 1 procs for 1339 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.110586691 -390.112432588 -390.112432588 Force two-norm initial, final = 0.49785 1.90926e-12 Force max component initial, final = 0.442457 1.20589e-12 Final line search alpha, max atom move = 1 1.20589e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 83.34 Neigh | 0.083777 | 0.083777 | 0.083777 | 0.0 | 5.42 Comm | 0.039881 | 0.039881 | 0.039881 | 0.0 | 2.58 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.09 Other | | 0.1322 | | | 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: 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 = 64 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 : 361142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361142 -390.10197 -390.10197 128.02148 138.97564 5.5082504 239.58054 -390.10197 0 361200 -390.10265 -390.10265 2.1119431 -0.26193174 5.627681 0.97008002 -390.10265 0 361300 -390.10269 -390.10269 2.1065106 0.60821328 1.2433703 4.4679482 -390.10269 0 361400 -390.10269 -390.10269 0.68226803 1.5855113 0.58102026 -0.11972743 -390.10269 0 361500 -390.10269 -390.10269 -1.7200064 -1.9149749 -1.1420259 -2.1030185 -390.10269 0 361600 -390.10269 -390.10269 -0.0061503208 0.02742624 0.01622381 -0.062101013 -390.10269 0 361700 -390.10269 -390.10269 0.015117692 0.0013064963 0.02250091 0.021545669 -390.10269 0 361800 -390.10269 -390.10269 -0.026197921 -0.028219711 -0.039755585 -0.010618468 -390.10269 0 361900 -390.10269 -390.10269 -9.9492758e-05 -4.3596833e-05 -0.00012812799 -0.00012675345 -390.10269 0 362000 -390.10269 -390.10269 4.023056e-06 1.2945518e-05 -1.8652457e-06 9.8889619e-07 -390.10269 0 362100 -390.10269 -390.10269 1.3133959e-08 8.0787525e-08 5.029822e-09 -4.6415469e-08 -390.10269 0 362152 -390.10269 -390.10269 2.3412951e-09 1.4998996e-09 1.2292435e-09 4.2947422e-09 -390.10269 0 Loop time of 1.14955 on 1 procs for 1010 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.101974342 -390.102689307 -390.102689307 Force two-norm initial, final = 0.335215 7.02213e-12 Force max component initial, final = 0.285938 5.12604e-12 Final line search alpha, max atom move = 1 5.12604e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98607 | 0.98607 | 0.98607 | 0.0 | 85.78 Neigh | 0.054876 | 0.054876 | 0.054876 | 0.0 | 4.77 Comm | 0.026401 | 0.026401 | 0.026401 | 0.0 | 2.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.09 Other | | 0.08101 | | | 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: 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 = 48 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 : 362152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362152 -390.10153 -390.10153 27.724212 45.989354 -25.182556 62.365838 -390.10153 0 362200 -390.10156 -390.10156 -0.4716482 -2.7890594 2.6924108 -1.318296 -390.10156 0 362300 -390.10156 -390.10156 0.0049019468 -0.0010355883 0.08478926 -0.069047831 -390.10156 0 362400 -390.10156 -390.10156 0.089963772 0.10513314 0.07588624 0.088871937 -390.10156 0 362500 -390.10156 -390.10156 0.016877109 -0.067819552 0.097777964 0.020672916 -390.10156 0 362600 -390.10156 -390.10156 0.068993205 0.060841432 0.082094677 0.064043506 -390.10156 0 362700 -390.10156 -390.10156 0.021351334 -0.0046559222 0.0192258 0.049484125 -390.10156 0 362800 -390.10156 -390.10156 -0.011573913 -0.012126319 -0.0095265853 -0.013068834 -390.10156 0 362900 -390.10156 -390.10156 -0.010210351 -0.010635964 -0.0054615488 -0.01453354 -390.10156 0 363000 -390.10156 -390.10156 -0.00016233067 -0.00018317536 -0.00011691438 -0.00018690226 -390.10156 0 363100 -390.10156 -390.10156 -4.5659279e-08 -6.3821084e-08 -4.356408e-08 -2.9592672e-08 -390.10156 0 363162 -390.10156 -390.10156 -1.4659964e-09 7.0347019e-10 -5.6897772e-09 5.8831787e-10 -390.10156 0 Loop time of 1.54745 on 1 procs for 1010 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.101534846 -390.10155734 -390.10155734 Force two-norm initial, final = 0.0975017 7.25236e-12 Force max component initial, final = 0.0744533 6.79331e-12 Final line search alpha, max atom move = 1 6.79331e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 90.34 Neigh | 0.0054526 | 0.0054526 | 0.0054526 | 0.0 | 0.35 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 2.95 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.09701 | | | 6.27 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 363162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363162 -390.10821 -390.10821 -65.684888 -46.342508 -47.757882 -102.95427 -390.10821 0 363200 -390.10855 -390.10855 -1.0319423 -1.2449664 -0.49566417 -1.3551965 -390.10855 0 363300 -390.10857 -390.10857 -0.094402733 1.2140288 -0.83808539 -0.6591516 -390.10857 0 363400 -390.10857 -390.10857 0.055865986 0.014759419 0.10516308 0.047675459 -390.10857 0 363500 -390.10857 -390.10857 0.015385885 -0.029809861 0.017458035 0.058509481 -390.10857 0 363600 -390.10857 -390.10857 0.0023683059 0.003216379 0.0036068534 0.00028168528 -390.10857 0 363700 -390.10857 -390.10857 -2.098517e-05 -3.6663483e-05 3.6238152e-05 -6.2530179e-05 -390.10857 0 363730 -390.10857 -390.10857 -0.0005204751 -0.00054848255 -0.00053131759 -0.00048162517 -390.10857 0 Loop time of 0.717513 on 1 procs for 568 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.108214538 -390.108568477 -390.108568477 Force two-norm initial, final = 0.15386 1.08033e-06 Force max component initial, final = 0.122914 6.54742e-07 Final line search alpha, max atom move = 1 6.54742e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63071 | 0.63071 | 0.63071 | 0.0 | 87.90 Neigh | 0.01552 | 0.01552 | 0.01552 | 0.0 | 2.16 Comm | 0.014605 | 0.014605 | 0.014605 | 0.0 | 2.04 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.08 Other | | 0.05596 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 363730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363730 -390.12307 -390.12307 -129.0301 -95.873422 -56.642001 -234.57486 -390.12307 0 363800 -390.12434 -390.12434 -1.8065224 5.1985962 -2.6286813 -7.9894819 -390.12434 0 363900 -390.12437 -390.12437 0.026008344 -1.3600744 0.56383452 0.87426489 -390.12437 0 364000 -390.12437 -390.12437 0.014305324 -0.78549756 0.5943766 0.23403693 -390.12437 0 364100 -390.12437 -390.12437 0.0040103702 -0.58950316 0.23490269 0.36663158 -390.12437 0 364200 -390.12437 -390.12437 0.27406648 0.13751281 0.28825315 0.39643349 -390.12437 0 364300 -390.12437 -390.12437 0.050319673 0.079376673 -0.043679962 0.11526231 -390.12437 0 364400 -390.12437 -390.12437 0.21653364 0.1867319 0.41876291 0.044106105 -390.12437 0 364500 -390.12437 -390.12437 0.018918538 0.058063667 -0.0089697716 0.0076617194 -390.12437 0 364600 -390.12437 -390.12437 0.0070464273 0.0077095503 0.0047878179 0.0086419138 -390.12437 0 364700 -390.12437 -390.12437 0.00072510412 0.0020332427 0.00020302316 -6.0953486e-05 -390.12437 0 364800 -390.12437 -390.12437 1.6831896e-05 -8.8922621e-05 0.00011016779 2.925052e-05 -390.12437 0 364900 -390.12437 -390.12437 7.132564e-05 6.8821882e-05 7.3261232e-05 7.1893806e-05 -390.12437 0 365000 -390.12437 -390.12437 2.3660519e-09 1.0975482e-07 1.2176237e-08 -1.148329e-07 -390.12437 0 365076 -390.12437 -390.12437 5.7428905e-09 1.456618e-08 -6.5457211e-09 9.2082125e-09 -390.12437 0 Loop time of 2.06203 on 1 procs for 1346 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.12307387 -390.124366243 -390.124366243 Force two-norm initial, final = 0.322235 2.22965e-11 Force max component initial, final = 0.280007 1.73837e-11 Final line search alpha, max atom move = 1 1.73837e-11 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8225 | 1.8225 | 1.8225 | 0.0 | 88.38 Neigh | 0.019877 | 0.019877 | 0.019877 | 0.0 | 0.96 Comm | 0.057309 | 0.057309 | 0.057309 | 0.0 | 2.78 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.07 Other | | 0.1607 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 365076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365076 -390.14688 -390.14688 -164.41671 -105.68924 -60.05733 -327.50358 -390.14688 0 365100 -390.14876 -390.14876 -69.718853 -92.123826 -64.451344 -52.581389 -390.14876 0 365200 -390.14902 -390.14902 13.858193 5.7526386 19.804113 16.017827 -390.14902 0 365300 -390.14903 -390.14903 0.19035939 0.28195703 0.40716916 -0.11804804 -390.14903 0 365400 -390.14903 -390.14903 0.20395104 0.56127013 0.22289239 -0.17230938 -390.14903 0 365500 -390.14903 -390.14903 0.13204062 -0.22896512 0.14830371 0.47678328 -390.14903 0 365600 -390.14903 -390.14903 0.0014631429 0.0015011699 0.00031794559 0.0025703131 -390.14903 0 365620 -390.14903 -390.14903 0.001944406 0.0024302687 0.0013857213 0.002017228 -390.14903 0 Loop time of 0.764854 on 1 procs for 544 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.14687579 -390.149034357 -390.149034357 Force two-norm initial, final = 0.432981 5.39263e-06 Force max component initial, final = 0.390816 2.89928e-06 Final line search alpha, max atom move = 1 2.89928e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60254 | 0.60254 | 0.60254 | 0.0 | 78.78 Neigh | 0.058117 | 0.058117 | 0.058117 | 0.0 | 7.60 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 6.35 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.05494 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 108 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365620 -390.17841 -390.17841 -181.24795 -96.880792 -63.95867 -382.90439 -390.17841 0 365700 -390.18094 -390.18094 7.6842193 6.9237677 8.6670328 7.4618572 -390.18094 0 365800 -390.181 -390.181 0.86632178 0.54962357 0.15682056 1.8925212 -390.181 0 365900 -390.181 -390.181 0.43948902 0.075101135 0.2004627 1.0429032 -390.181 0 366000 -390.181 -390.181 -0.23512267 -0.34670098 -0.37868573 0.020018713 -390.181 0 366022 -390.181 -390.181 -0.064271538 -0.089117306 -0.046945999 -0.05675131 -390.181 0 Loop time of 0.742753 on 1 procs for 402 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.178412363 -390.18099619 -390.18099619 Force two-norm initial, final = 0.495533 0.000156988 Force max component initial, final = 0.456763 0.000106273 Final line search alpha, max atom move = 1 0.000106273 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57678 | 0.57678 | 0.57678 | 0.0 | 77.65 Neigh | 0.052875 | 0.052875 | 0.052875 | 0.0 | 7.12 Comm | 0.038758 | 0.038758 | 0.038758 | 0.0 | 5.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.06 Other | | 0.07382 | | | 9.94 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 366022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366022 -390.21451 -390.21451 -194.77079 -100.74994 -70.282628 -413.27979 -390.21451 0 366100 -390.21717 -390.21717 -0.08426529 -0.34132154 -1.79511 1.8836357 -390.21717 0 366200 -390.21721 -390.21721 2.4580308 0.68812817 3.501041 3.1849233 -390.21721 0 366300 -390.21721 -390.21721 -0.38957582 1.0504036 -1.3959292 -0.82320182 -390.21721 0 366400 -390.21721 -390.21721 -0.15382413 -0.16605597 -0.13128961 -0.1641268 -390.21721 0 366500 -390.21721 -390.21721 0.17699671 0.28622757 0.10629857 0.13846398 -390.21721 0 366600 -390.21721 -390.21721 0.039651528 0.047354777 0.028701432 0.042898376 -390.21721 0 366616 -390.21721 -390.21721 0.0014161538 -0.0039989859 0.0058225863 0.0024248609 -390.21721 0 Loop time of 0.610632 on 1 procs for 594 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 = -390.21450791 -390.217209609 -390.217209609 Force two-norm initial, final = 0.53291 1.21423e-05 Force max component initial, final = 0.492819 6.94083e-06 Final line search alpha, max atom move = 1 6.94083e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51029 | 0.51029 | 0.51029 | 0.0 | 83.57 Neigh | 0.03235 | 0.03235 | 0.03235 | 0.0 | 5.30 Comm | 0.017558 | 0.017558 | 0.017558 | 0.0 | 2.88 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.10 Other | | 0.04969 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 366616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366616 -390.25193 -390.25193 -215.70439 -125.43229 -76.971336 -444.70956 -390.25193 0 366700 -390.25486 -390.25486 0.013587887 -2.2111049 0.058731734 2.1931368 -390.25486 0 366800 -390.2549 -390.2549 -1.8158114 -1.8270119 -2.2700851 -1.3503372 -390.2549 0 366900 -390.2549 -390.2549 -0.24330295 -0.3641444 -0.48248707 0.11672263 -390.2549 0 367000 -390.2549 -390.2549 -0.0052133205 0.0070348646 0.0011157366 -0.023790563 -390.2549 0 367100 -390.2549 -390.2549 -0.015192241 -0.031214855 -0.0042958211 -0.010066045 -390.2549 0 367200 -390.2549 -390.2549 -0.0081640301 -0.021682777 0.022911008 -0.025720321 -390.2549 0 367300 -390.2549 -390.2549 -0.003582158 -0.012267245 0.0022755556 -0.00075478414 -390.2549 0 367400 -390.2549 -390.2549 0.00049445301 0.002295606 -0.0028608197 0.0020485727 -390.2549 0 367500 -390.2549 -390.2549 0.00033720989 0.00048973101 0.00042047174 0.00010142691 -390.2549 0 367600 -390.2549 -390.2549 0.00036718583 0.00031524998 0.00035125635 0.00043505116 -390.2549 0 367700 -390.2549 -390.2549 9.943362e-06 3.4305536e-05 7.388221e-05 -7.8357661e-05 -390.2549 0 367800 -390.2549 -390.2549 -2.2354727e-08 -7.1046261e-09 -9.9686339e-08 3.9726785e-08 -390.2549 0 367900 -390.2549 -390.2549 -3.45014e-09 5.8636599e-11 -1.4226418e-09 -8.9864148e-09 -390.2549 0 367932 -390.2549 -390.2549 -1.0061646e-09 -1.6173886e-09 -4.5546146e-10 -9.4564364e-10 -390.2549 0 Loop time of 1.30515 on 1 procs for 1316 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.251926827 -390.254897376 -390.254897376 Force two-norm initial, final = 0.577375 2.44905e-12 Force max component initial, final = 0.530107 1.92728e-12 Final line search alpha, max atom move = 1 1.92728e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 86.29 Neigh | 0.034109 | 0.034109 | 0.034109 | 0.0 | 2.61 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 2.70 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.11 Other | | 0.1079 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 76 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 : 367932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367932 -390.29064 -390.29064 -256.0848 -159.85776 -83.351293 -525.04534 -390.29064 0 368000 -390.29493 -390.29493 7.2583203 9.5866332 1.4454269 10.742901 -390.29493 0 368100 -390.29509 -390.29509 -3.028564 -0.45157032 -5.3427569 -3.2913647 -390.29509 0 368200 -390.29509 -390.29509 -0.33190758 0.063838271 -0.50570102 -0.55385999 -390.29509 0 368300 -390.29509 -390.29509 -0.055013992 -0.088267424 -0.11599812 0.039223568 -390.29509 0 368400 -390.29509 -390.29509 0.14130259 0.22301899 0.19795523 0.0029335367 -390.29509 0 368500 -390.29509 -390.29509 0.10628839 0.23505486 0.14403419 -0.060223872 -390.29509 0 368600 -390.29509 -390.29509 -0.031707885 -0.032033386 -0.0049752378 -0.058115031 -390.29509 0 368700 -390.29509 -390.29509 0.013962449 0.016003414 0.0056884955 0.020195436 -390.29509 0 368800 -390.29509 -390.29509 0.00010083394 7.9936942e-05 0.00016912143 5.3443456e-05 -390.29509 0 368900 -390.29509 -390.29509 1.028752e-05 4.1884847e-06 1.1768464e-05 1.4905613e-05 -390.29509 0 369000 -390.29509 -390.29509 1.0427981e-08 1.082413e-08 1.0311039e-08 1.0148773e-08 -390.29509 0 369092 -390.29509 -390.29509 1.1634322e-09 -3.9277714e-09 5.7723698e-10 6.840831e-09 -390.29509 0 Loop time of 1.31272 on 1 procs for 1160 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290636433 -390.295092396 -390.295092396 Force two-norm initial, final = 0.683091 1.12299e-11 Force max component initial, final = 0.625627 8.15091e-12 Final line search alpha, max atom move = 1 8.15091e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1486 | 1.1486 | 1.1486 | 0.0 | 87.50 Neigh | 0.025051 | 0.025051 | 0.025051 | 0.0 | 1.91 Comm | 0.030288 | 0.030288 | 0.030288 | 0.0 | 2.31 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.09 Other | | 0.1074 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 66 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 : 369092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369092 -390.33881 -390.33881 -340.18049 -194.3619 -94.366488 -731.81309 -390.33881 0 369100 -390.34473 -390.34473 12.020428 27.291078 43.475026 -34.704821 -390.34473 0 369200 -390.34874 -390.34874 -1.6280398 -0.73836813 -0.75641679 -3.3893344 -390.34874 0 369300 -390.34881 -390.34881 1.7216716 -11.846274 7.6271777 9.3841115 -390.34881 0 369400 -390.34882 -390.34882 0.4071352 -0.23503056 0.53370402 0.92273213 -390.34882 0 369500 -390.34882 -390.34882 0.054521987 0.051228852 0.021111464 0.091225645 -390.34882 0 369600 -390.34882 -390.34882 0.073448667 0.042879338 0.14956731 0.027899349 -390.34882 0 369700 -390.34882 -390.34882 0.043817614 0.052006671 0.093260483 -0.013814312 -390.34882 0 369800 -390.34882 -390.34882 0.05996296 -0.23516297 0.084738703 0.33031315 -390.34882 0 369900 -390.34882 -390.34882 -0.0056389986 -0.0043878779 -0.004940129 -0.0075889887 -390.34882 0 370000 -390.34882 -390.34882 -7.710389e-07 -3.228333e-06 1.3989432e-06 -4.8372696e-07 -390.34882 0 370100 -390.34882 -390.34882 -1.1307905e-07 -1.1705994e-06 -1.2835995e-07 9.5972223e-07 -390.34882 0 370200 -390.34882 -390.34882 -2.9168159e-08 -2.8271764e-09 -6.6481811e-08 -1.819549e-08 -390.34882 0 370270 -390.34882 -390.34882 3.0742064e-09 5.2901883e-09 3.5552236e-09 3.7720733e-10 -390.34882 0 Loop time of 1.23987 on 1 procs for 1178 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338807069 -390.348817635 -390.348817635 Force two-norm initial, final = 0.940098 9.89979e-12 Force max component initial, final = 0.871561 6.29612e-12 Final line search alpha, max atom move = 1 6.29612e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 85.84 Neigh | 0.047369 | 0.047369 | 0.047369 | 0.0 | 3.82 Comm | 0.032673 | 0.032673 | 0.032673 | 0.0 | 2.64 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.10 Other | | 0.09404 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370270 -390.41022 -390.41022 -271.05348 -60.427998 -52.570028 -700.16241 -390.41022 0 370300 -390.41695 -390.41695 -71.257285 -41.436627 99.394966 -271.73019 -390.41695 0 370400 -390.41744 -390.41744 -1.1593168 -3.4617 0.052646059 -0.068896334 -390.41744 0 370500 -390.41745 -390.41745 -0.21037735 -0.11989684 -0.37524034 -0.13599489 -390.41745 0 370600 -390.41745 -390.41745 -0.58225416 -0.92086792 -0.21441375 -0.61148082 -390.41745 0 370700 -390.41745 -390.41745 -1.0591583 -1.5757813 -0.59738942 -1.0043042 -390.41745 0 370800 -390.41745 -390.41745 -0.082790889 -0.082378485 -0.084928234 -0.081065946 -390.41745 0 370900 -390.41745 -390.41745 -0.035077008 -0.043805367 -0.025789703 -0.035635952 -390.41745 0 371000 -390.41745 -390.41745 0.0030811036 -0.0035602048 0.0060821888 0.0067213267 -390.41745 0 371004 -390.41745 -390.41745 0.027090102 0.041569554 0.035576684 0.0041240698 -390.41745 0 Loop time of 0.783467 on 1 procs for 734 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410220307 -390.417452718 -390.417452718 Force two-norm initial, final = 0.871405 6.91558e-05 Force max component initial, final = 0.83325 4.9443e-05 Final line search alpha, max atom move = 1 4.9443e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6393 | 0.6393 | 0.6393 | 0.0 | 81.60 Neigh | 0.041567 | 0.041567 | 0.041567 | 0.0 | 5.31 Comm | 0.045402 | 0.045402 | 0.045402 | 0.0 | 5.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.05629 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371004 -390.48147 -390.48147 -160.7625 -1.980478 17.645471 -497.95249 -390.48147 0 371100 -390.48464 -390.48464 -1.0011149 -0.54240809 -2.0465026 -0.41443395 -390.48464 0 371200 -390.48466 -390.48466 -0.61783504 -1.2093772 -0.73284318 0.088715237 -390.48466 0 371300 -390.48467 -390.48467 -0.13509309 -0.10086912 -0.25743087 -0.046979273 -390.48467 0 371400 -390.48467 -390.48467 -0.072327838 -0.10900028 -0.009574049 -0.098409188 -390.48467 0 371500 -390.48467 -390.48467 -0.085243162 -0.17203576 0.10417601 -0.18786974 -390.48467 0 371600 -390.48467 -390.48467 -0.08980901 -0.17126345 -0.10506358 0.0068999951 -390.48467 0 371700 -390.48467 -390.48467 -0.052966597 -0.033688038 -0.055974699 -0.069237055 -390.48467 0 371800 -390.48467 -390.48467 -0.13445437 -0.074999952 -0.26653249 -0.061830661 -390.48467 0 371900 -390.48467 -390.48467 -0.018389862 -0.063119292 0.0041168647 0.0038328422 -390.48467 0 372000 -390.48467 -390.48467 -0.013570214 -0.0013475479 -0.022681562 -0.016681534 -390.48467 0 372100 -390.48467 -390.48467 0.0022650016 -0.0048343223 0.004050358 0.0075789691 -390.48467 0 372200 -390.48467 -390.48467 5.5391421e-06 -7.9042834e-06 -1.9547144e-06 2.6476424e-05 -390.48467 0 372300 -390.48467 -390.48467 -5.1392371e-09 -3.9703189e-08 -3.3512668e-08 5.7798146e-08 -390.48467 0 372400 -390.48467 -390.48467 2.9093654e-09 2.1683881e-09 4.6959372e-09 1.863771e-09 -390.48467 0 372483 -390.48467 -390.48467 2.3693209e-09 6.5042664e-09 2.3030763e-09 -1.69938e-09 -390.48467 0 Loop time of 2.08354 on 1 procs for 1479 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48147055 -390.484665193 -390.484665193 Force two-norm initial, final = 0.616969 9.4306e-12 Force max component initial, final = 0.592336 7.73448e-12 Final line search alpha, max atom move = 1 7.73448e-12 Iterations, force evaluations = 1479 2958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 85.02 Neigh | 0.04325 | 0.04325 | 0.04325 | 0.0 | 2.08 Comm | 0.069489 | 0.069489 | 0.069489 | 0.0 | 3.34 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.08 Other | | 0.1975 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 76 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 : 372483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372483 -390.53966 -390.53966 -92.555722 -17.417064 60.808701 -321.0588 -390.53966 0 372500 -390.54082 -390.54082 2.3299706 -2.5315579 8.74758 0.77388987 -390.54082 0 372600 -390.54094 -390.54094 -0.9183413 1.5282927 1.3201496 -5.6034662 -390.54094 0 372700 -390.54094 -390.54094 -0.042940661 -0.3952198 0.13065764 0.13574018 -390.54094 0 372800 -390.54094 -390.54094 -0.0038610727 0.033015871 -0.22895909 0.18436 -390.54094 0 372900 -390.54094 -390.54094 0.030106869 0.017050768 0.012842105 0.060427734 -390.54094 0 373000 -390.54094 -390.54094 -0.0025623228 -0.0038852484 -0.0037641667 -3.7553255e-05 -390.54094 0 373100 -390.54094 -390.54094 -3.7012641e-06 1.0439169e-05 2.2962422e-06 -2.3839203e-05 -390.54094 0 373200 -390.54094 -390.54094 -9.651663e-08 -2.0300083e-06 -7.2426232e-06 8.9830817e-06 -390.54094 0 373300 -390.54094 -390.54094 9.3826824e-09 1.1835985e-08 -6.2692009e-09 2.2581263e-08 -390.54094 0 373318 -390.54094 -390.54094 4.3667425e-09 5.1687413e-09 4.1474666e-09 3.7840195e-09 -390.54094 0 Loop time of 1.71152 on 1 procs for 835 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539663436 -390.540941853 -390.540941853 Force two-norm initial, final = 0.404428 9.76374e-12 Force max component initial, final = 0.381827 6.14607e-12 Final line search alpha, max atom move = 1 6.14607e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4803 | 1.4803 | 1.4803 | 0.0 | 86.49 Neigh | 0.041977 | 0.041977 | 0.041977 | 0.0 | 2.45 Comm | 0.057436 | 0.057436 | 0.057436 | 0.0 | 3.36 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.06 Other | | 0.1307 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 373318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373318 -390.58153 -390.58153 -33.745282 -11.555215 83.472308 -173.15294 -390.58153 0 373400 -390.58188 -390.58188 -3.4804046 -4.2353611 -2.5516538 -3.6541991 -390.58188 0 373500 -390.58189 -390.58189 0.58426345 0.23069588 1.5652734 -0.043178957 -390.58189 0 373600 -390.58189 -390.58189 -0.10510972 -0.12160522 -0.13574738 -0.057976571 -390.58189 0 373700 -390.58189 -390.58189 0.0058791806 0.0064731454 0.0046927934 0.006471603 -390.58189 0 373800 -390.58189 -390.58189 3.626737e-07 -3.2175254e-06 3.4202491e-06 8.8529735e-07 -390.58189 0 373900 -390.58189 -390.58189 1.5582913e-07 -2.1826518e-07 2.6510705e-07 4.2064553e-07 -390.58189 0 374000 -390.58189 -390.58189 1.1672695e-08 3.4692347e-08 -1.1818204e-08 1.2143941e-08 -390.58189 0 374005 -390.58189 -390.58189 4.2652823e-09 -2.2921741e-08 2.9598099e-08 6.1194886e-09 -390.58189 0 Loop time of 1.34112 on 1 procs for 687 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581528451 -390.58188573 -390.58188573 Force two-norm initial, final = 0.235629 4.55725e-11 Force max component initial, final = 0.205901 3.51894e-11 Final line search alpha, max atom move = 1 3.51894e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1611 | 1.1611 | 1.1611 | 0.0 | 86.58 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 0.79 Comm | 0.04214 | 0.04214 | 0.04214 | 0.0 | 3.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1263 | | | 9.42 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 374005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374005 -390.60635 -390.60635 9.496949 8.1440899 84.161316 -63.814559 -390.60635 0 374100 -390.60638 -390.60638 -0.052830236 -0.045551454 -0.031074512 -0.081864742 -390.60638 0 374200 -390.60638 -390.60638 0.058896633 0.057142117 0.093715683 0.025832101 -390.60638 0 374300 -390.60638 -390.60638 -0.0039537729 0.004678034 -0.0063282306 -0.010211122 -390.60638 0 374400 -390.60638 -390.60638 0.00017165414 9.6261986e-05 0.0013988541 -0.00098015366 -390.60638 0 374500 -390.60638 -390.60638 3.7687623e-06 4.4519582e-06 3.9236115e-06 2.9307171e-06 -390.60638 0 374600 -390.60638 -390.60638 4.7488593e-09 1.7420236e-08 1.1750422e-08 -1.4924081e-08 -390.60638 0 374637 -390.60638 -390.60638 -2.0555251e-09 -4.6652272e-10 -2.4662892e-09 -3.2337633e-09 -390.60638 0 Loop time of 0.620587 on 1 procs for 632 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.60634835 -390.606382618 -390.606382618 Force two-norm initial, final = 0.126537 1.44283e-11 Force max component initial, final = 0.100074 3.84558e-12 Final line search alpha, max atom move = 1 3.84558e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5522 | 0.5522 | 0.5522 | 0.0 | 88.98 Neigh | 0.005425 | 0.005425 | 0.005425 | 0.0 | 0.87 Comm | 0.014971 | 0.014971 | 0.014971 | 0.0 | 2.41 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.10 Other | | 0.0472 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 374637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374637 -390.61372 -390.61372 5.7456509 -34.542217 62.268328 -10.489158 -390.61372 0 374700 -390.61374 -390.61374 0.074723791 -0.34067863 0.4638496 0.1010004 -390.61374 0 374800 -390.61374 -390.61374 0.039809004 0.029782993 0.053693082 0.035950936 -390.61374 0 374900 -390.61374 -390.61374 0.0010258898 0.0029284802 -0.0037187132 0.0038679025 -390.61374 0 375000 -390.61374 -390.61374 5.4427971e-05 0.00045417277 0.00054723308 -0.00083812194 -390.61374 0 375009 -390.61374 -390.61374 2.2260963e-05 -0.00011409325 0.00019688587 -1.6009739e-05 -390.61374 0 Loop time of 0.430419 on 1 procs for 372 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.613717284 -390.613738707 -390.613738707 Force two-norm initial, final = 0.0870047 8.17292e-07 Force max component initial, final = 0.0740422 2.34094e-07 Final line search alpha, max atom move = 1 2.34094e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37273 | 0.37273 | 0.37273 | 0.0 | 86.60 Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 0.50 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 5.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.09 Other | | 0.02978 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 375009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375009 -390.60251 -390.60251 10.315791 -58.620159 40.470618 49.096913 -390.60251 0 375100 -390.60265 -390.60265 -0.10163406 0.72444033 -0.64654111 -0.38280141 -390.60265 0 375200 -390.60265 -390.60265 -0.010812691 0.011638933 -0.011773826 -0.03230318 -390.60265 0 375300 -390.60265 -390.60265 -0.001235539 -0.012912957 -0.0058500499 0.01505639 -390.60265 0 375400 -390.60265 -390.60265 -0.01889524 -0.021443958 -0.01264802 -0.022593742 -390.60265 0 375500 -390.60265 -390.60265 -0.0014480285 -0.0056586559 0.002809789 -0.0014952185 -390.60265 0 375600 -390.60265 -390.60265 -3.3493947e-05 -2.4745999e-05 -3.3200064e-05 -4.2535778e-05 -390.60265 0 375700 -390.60265 -390.60265 -0.00016575827 -8.8216476e-05 -0.00021674754 -0.0001923108 -390.60265 0 375800 -390.60265 -390.60265 9.6559896e-08 8.6355771e-08 8.1694703e-08 1.2162921e-07 -390.60265 0 375900 -390.60265 -390.60265 5.0859959e-09 -2.7467227e-09 1.6497142e-08 1.5075685e-09 -390.60265 0 375924 -390.60265 -390.60265 -1.6370672e-09 -1.1903664e-09 -1.0577217e-09 -2.6631136e-09 -390.60265 0 Loop time of 1.4828 on 1 procs for 915 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.602513812 -390.602646813 -390.602646813 Force two-norm initial, final = 0.109493 3.87999e-12 Force max component initial, final = 0.069705 3.1666e-12 Final line search alpha, max atom move = 1 3.1666e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 87.07 Neigh | 0.0060291 | 0.0060291 | 0.0060291 | 0.0 | 0.41 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 2.22 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.07 Other | | 0.1516 | | | 10.23 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 375924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375924 -390.57329 -390.57329 72.095991 12.050087 31.054306 173.18358 -390.57329 0 376000 -390.57397 -390.57397 0.4354826 -1.263779 1.5736898 0.99653703 -390.57397 0 376100 -390.57398 -390.57398 0.2543646 -0.13532048 -0.42577863 1.3241929 -390.57398 0 376200 -390.57398 -390.57398 -0.054595072 -0.046726722 -0.065585198 -0.051473294 -390.57398 0 376300 -390.57398 -390.57398 -0.00036498475 -0.0010476825 -0.01603072 0.015983448 -390.57398 0 376400 -390.57398 -390.57398 3.0376667e-06 -0.00030883902 0.00054730548 -0.00022935347 -390.57398 0 376500 -390.57398 -390.57398 4.6976874e-07 1.5037912e-06 -1.6393884e-07 6.9453841e-08 -390.57398 0 376600 -390.57398 -390.57398 -4.7049231e-11 -1.4697502e-09 -5.8468507e-09 7.1754533e-09 -390.57398 0 376604 -390.57398 -390.57398 -2.8624381e-08 -1.3107829e-08 -3.7191771e-08 -3.5573544e-08 -390.57398 0 Loop time of 0.896219 on 1 procs for 680 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573292064 -390.573975953 -390.573975953 Force two-norm initial, final = 0.223178 7.49497e-11 Force max component initial, final = 0.205938 4.4231e-11 Final line search alpha, max atom move = 1 4.4231e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73346 | 0.73346 | 0.73346 | 0.0 | 81.84 Neigh | 0.033964 | 0.033964 | 0.033964 | 0.0 | 3.79 Comm | 0.033542 | 0.033542 | 0.033542 | 0.0 | 3.74 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.08 Other | | 0.09443 | | | 10.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 376604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376604 -390.54137 -390.54137 132.47282 46.022142 40.376285 311.02004 -390.54137 0 376700 -390.54258 -390.54258 3.8572293 4.3354464 3.1596606 4.0765807 -390.54258 0 376800 -390.54259 -390.54259 -1.1889572 -2.8034537 0.3850769 -1.1484946 -390.54259 0 376900 -390.54259 -390.54259 -0.026567168 -0.071118211 0.051872511 -0.060455803 -390.54259 0 377000 -390.54259 -390.54259 0.060830697 0.19499004 -0.076490175 0.063992221 -390.54259 0 377028 -390.54259 -390.54259 0.010145031 -0.011843493 0.022447382 0.019831203 -390.54259 0 Loop time of 0.423858 on 1 procs for 424 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 = -390.541373563 -390.542590265 -390.542590265 Force two-norm initial, final = 0.388951 3.88122e-05 Force max component initial, final = 0.369893 2.67024e-05 Final line search alpha, max atom move = 1 2.67024e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34882 | 0.34882 | 0.34882 | 0.0 | 82.30 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 6.70 Comm | 0.012388 | 0.012388 | 0.012388 | 0.0 | 2.92 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.10 Other | | 0.03373 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 377028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377028 -390.49909 -390.49909 200.41428 92.560037 57.277128 451.40568 -390.49909 0 377100 -390.50283 -390.50283 -3.6926921 -5.6464603 -1.8154401 -3.6161758 -390.50283 0 377200 -390.50291 -390.50291 2.7935148 2.6638014 2.1689766 3.5477663 -390.50291 0 377300 -390.50291 -390.50291 0.21330502 0.15474432 0.18200916 0.30316158 -390.50291 0 377400 -390.50291 -390.50291 0.067954166 0.15378547 0.055213482 -0.0051364509 -390.50291 0 377500 -390.50291 -390.50291 -0.0094932591 -0.011882647 -0.0089671244 -0.0076300063 -390.50291 0 377600 -390.50291 -390.50291 0.00064123112 0.0028679981 -0.0046618512 0.0037175465 -390.50291 0 377700 -390.50291 -390.50291 0.00017229267 0.00051467967 0.00014511484 -0.0001429165 -390.50291 0 377705 -390.50291 -390.50291 0.00024745217 -5.2558194e-05 0.00029630688 0.00049860781 -390.50291 0 Loop time of 0.9631 on 1 procs for 677 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499087974 -390.50290597 -390.50290597 Force two-norm initial, final = 0.577399 7.3046e-07 Force max component initial, final = 0.536962 5.93069e-07 Final line search alpha, max atom move = 1 5.93069e-07 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85339 | 0.85339 | 0.85339 | 0.0 | 88.61 Neigh | 0.034676 | 0.034676 | 0.034676 | 0.0 | 3.60 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.00 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.05492 | | | 5.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 377705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377705 -390.46443 -390.46443 254.30036 162.60049 39.608252 560.69235 -390.46443 0 377800 -390.47043 -390.47043 4.9091302 7.7845849 1.8271478 5.115658 -390.47043 0 377900 -390.47051 -390.47051 -5.2519709 -8.5460278 -2.6206559 -4.5892291 -390.47051 0 378000 -390.47051 -390.47051 0.33614502 -0.0028338179 0.027481171 0.98378772 -390.47051 0 378100 -390.47051 -390.47051 0.09681757 -0.051052359 0.21010294 0.13140212 -390.47051 0 378200 -390.47051 -390.47051 0.0071512636 0.002825672 0.012049175 0.0065789441 -390.47051 0 378300 -390.47051 -390.47051 0.010259279 0.00080494884 0.020124029 0.0098488607 -390.47051 0 378400 -390.47051 -390.47051 0.00037545892 0.00023867267 0.00044831584 0.00043938824 -390.47051 0 378500 -390.47051 -390.47051 5.3008692e-08 3.5267909e-07 4.1103676e-07 -6.0468977e-07 -390.47051 0 378600 -390.47051 -390.47051 2.0057625e-08 9.601525e-08 1.1359302e-07 -1.494354e-07 -390.47051 0 378700 -390.47051 -390.47051 6.5461285e-09 6.6357827e-09 4.4255695e-09 8.5770334e-09 -390.47051 0 378753 -390.47051 -390.47051 -4.0883777e-10 -3.268404e-10 6.8466679e-10 -1.5843397e-09 -390.47051 0 Loop time of 1.25396 on 1 procs for 1048 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464428669 -390.470507451 -390.470507451 Force two-norm initial, final = 0.724169 2.66549e-12 Force max component initial, final = 0.667218 1.88524e-12 Final line search alpha, max atom move = 1 1.88524e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 83.70 Neigh | 0.077348 | 0.077348 | 0.077348 | 0.0 | 6.17 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 2.23 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.08 Other | | 0.09785 | | | 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: 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 = 86 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 : 378753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378753 -390.44413 -390.44413 156.5905 96.505241 11.079129 362.18712 -390.44413 0 378800 -390.44595 -390.44595 -44.468228 -35.98991 -46.195872 -51.218901 -390.44595 0 378900 -390.44607 -390.44607 2.7347301 2.6547925 2.048824 3.5005736 -390.44607 0 379000 -390.44607 -390.44607 0.22034711 0.19075888 0.45745575 0.012826713 -390.44607 0 379100 -390.44607 -390.44607 0.097352952 0.16076149 0.0061702194 0.12512714 -390.44607 0 379200 -390.44607 -390.44607 0.060362679 0.11034685 -0.00020297041 0.070944153 -390.44607 0 379300 -390.44607 -390.44607 0.047995491 0.049273405 0.03953303 0.055180038 -390.44607 0 379305 -390.44607 -390.44607 -0.054863028 -0.063111851 -0.056088401 -0.045388833 -390.44607 0 Loop time of 0.549713 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444133499 -390.44606892 -390.44606892 Force two-norm initial, final = 0.463384 0.000116738 Force max component initial, final = 0.431225 7.51574e-05 Final line search alpha, max atom move = 1 7.51574e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45568 | 0.45568 | 0.45568 | 0.0 | 82.89 Neigh | 0.035278 | 0.035278 | 0.035278 | 0.0 | 6.42 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.85 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.10 Other | | 0.04241 | | | 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: 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 = 74 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 : 379305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379305 -390.41777 -390.41777 6.0105708 -51.544725 -18.70692 88.283358 -390.41777 0 379400 -390.41787 -390.41787 0.26081429 -0.27675894 0.27253214 0.78666965 -390.41787 0 379500 -390.41787 -390.41787 -0.28198418 -0.25627546 -0.40474066 -0.18493641 -390.41787 0 379600 -390.41787 -390.41787 0.0060499533 -0.0032857593 -0.014830923 0.036266542 -390.41787 0 379700 -390.41787 -390.41787 -0.0034956646 -0.0039801866 -0.013584891 0.0070780838 -390.41787 0 379800 -390.41787 -390.41787 -4.5716742e-05 -3.9552988e-05 -4.6472833e-05 -5.1124403e-05 -390.41787 0 379900 -390.41787 -390.41787 3.1975e-06 3.2625612e-06 2.5823198e-06 3.7476191e-06 -390.41787 0 380000 -390.41787 -390.41787 1.2021385e-09 2.0795847e-09 -6.2941637e-10 2.1562471e-09 -390.41787 0 380032 -390.41787 -390.41787 -2.2013187e-09 2.6442228e-09 -9.3549964e-09 1.0681745e-10 -390.41787 0 Loop time of 1.06799 on 1 procs for 727 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417771331 -390.417866485 -390.417866485 Force two-norm initial, final = 0.126686 1.18293e-11 Force max component initial, final = 0.105138 1.11413e-11 Final line search alpha, max atom move = 1 1.11413e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97078 | 0.97078 | 0.97078 | 0.0 | 90.90 Neigh | 0.0051913 | 0.0051913 | 0.0051913 | 0.0 | 0.49 Comm | 0.031169 | 0.031169 | 0.031169 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.08 Other | | 0.05986 | | | 5.61 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: 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 = 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 : 380032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380032 -390.38478 -390.38478 -44.199489 -111.50098 -29.254809 8.1573185 -390.38478 0 380100 -390.38479 -390.38479 0.02163976 0.10057584 -0.067828383 0.032171825 -390.38479 0 380200 -390.38479 -390.38479 0.0022835731 0.0022601149 0.0026797008 0.0019109037 -390.38479 0 380300 -390.38479 -390.38479 2.9127965e-05 1.5924536e-05 1.633985e-05 5.5119509e-05 -390.38479 0 380400 -390.38479 -390.38479 2.8465752e-08 1.866734e-07 1.1390522e-07 -2.1518137e-07 -390.38479 0 380439 -390.38479 -390.38479 -1.0388983e-07 -2.4970032e-07 -4.9163085e-07 4.2966166e-07 -390.38479 0 Loop time of 0.438397 on 1 procs for 407 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384778829 -390.384792955 -390.384792955 Force two-norm initial, final = 0.13791 1.84642e-09 Force max component initial, final = 0.13279 5.85456e-10 Final line search alpha, max atom move = 1 5.85456e-10 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38524 | 0.38524 | 0.38524 | 0.0 | 87.87 Neigh | 0.0020063 | 0.0020063 | 0.0020063 | 0.0 | 0.46 Comm | 0.011546 | 0.011546 | 0.011546 | 0.0 | 2.63 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.03905 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 380439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380439 -390.35074 -390.35074 -45.553477 -121.78871 -28.102406 13.230685 -390.35074 0 380500 -390.35078 -390.35078 0.10048338 0.12100312 0.11555106 0.064895967 -390.35078 0 380600 -390.35078 -390.35078 0.0088807737 -0.024251711 0.001441957 0.049452075 -390.35078 0 380700 -390.35078 -390.35078 0.0035143848 0.0063850714 -0.0066136516 0.010771735 -390.35078 0 380800 -390.35078 -390.35078 0.0070384631 0.0067988108 0.0076763868 0.0066401918 -390.35078 0 380900 -390.35078 -390.35078 0.00054103543 0.00036791565 0.0014942513 -0.00023906066 -390.35078 0 381000 -390.35078 -390.35078 9.5752775e-06 -3.1554182e-06 3.830128e-05 -6.4200293e-06 -390.35078 0 381100 -390.35078 -390.35078 5.4362115e-08 1.0448299e-07 -1.0811259e-07 1.6671595e-07 -390.35078 0 381119 -390.35078 -390.35078 -1.210328e-08 -8.1589317e-08 1.4280254e-07 -9.7523066e-08 -390.35078 0 Loop time of 0.879219 on 1 procs for 680 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350744386 -390.350779562 -390.350779562 Force two-norm initial, final = 0.150787 4.20242e-10 Force max component initial, final = 0.145033 1.70043e-10 Final line search alpha, max atom move = 1 1.70043e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79602 | 0.79602 | 0.79602 | 0.0 | 90.54 Neigh | 0.0040779 | 0.0040779 | 0.0040779 | 0.0 | 0.46 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 2.06 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.06009 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 381119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381119 -390.32104 -390.32104 -5.9650024 -78.325794 -9.271121 69.701908 -390.32104 0 381200 -390.32107 -390.32107 0.32007211 1.7339484 -2.9111917 2.1374597 -390.32107 0 381300 -390.32107 -390.32107 0.053660671 0.06939289 0.047415691 0.044173434 -390.32107 0 381400 -390.32107 -390.32107 0.010074032 0.02121978 0.0075353458 0.0014669702 -390.32107 0 381429 -390.32107 -390.32107 -0.018599237 -0.018738288 -0.018018632 -0.019040792 -390.32107 0 Loop time of 0.485686 on 1 procs for 310 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321039579 -390.321070247 -390.321070247 Force two-norm initial, final = 0.126122 5.1554e-05 Force max component initial, final = 0.0932684 2.26709e-05 Final line search alpha, max atom move = 1 2.26709e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44704 | 0.44704 | 0.44704 | 0.0 | 92.04 Neigh | 0.0046668 | 0.0046668 | 0.0046668 | 0.0 | 0.96 Comm | 0.0081437 | 0.0081437 | 0.0081437 | 0.0 | 1.68 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.07 Other | | 0.02543 | | | 5.24 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 381429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381429 -390.30045 -390.30045 58.083187 8.8639394 14.475587 150.91003 -390.30045 0 381500 -390.30056 -390.30056 -1.2536832 -4.7697289 4.5365874 -3.527908 -390.30056 0 381600 -390.30056 -390.30056 0.35699366 0.29640254 0.27966095 0.49491749 -390.30056 0 381700 -390.30056 -390.30056 0.017727255 -0.11930572 -0.19072693 0.36321441 -390.30056 0 381800 -390.30056 -390.30056 0.00054829566 0.00019202955 0.0013867741 6.6083379e-05 -390.30056 0 381900 -390.30056 -390.30056 0.0086840066 0.012790306 0.010473991 0.0027877222 -390.30056 0 382000 -390.30056 -390.30056 0.00062204919 0.00026755201 0.00032297002 0.0012756255 -390.30056 0 382085 -390.30056 -390.30056 -0.0011182989 -0.00090252173 -0.00079403671 -0.0016583383 -390.30056 0 Loop time of 0.916529 on 1 procs for 656 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300452259 -390.300562751 -390.300562751 Force two-norm initial, final = 0.181621 3.18094e-06 Force max component initial, final = 0.179698 1.97458e-06 Final line search alpha, max atom move = 1 1.97458e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75188 | 0.75188 | 0.75188 | 0.0 | 82.04 Neigh | 0.052887 | 0.052887 | 0.052887 | 0.0 | 5.77 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 1.96 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.09302 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 382085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382085 -390.29199 -390.29199 124.17757 106.60011 37.002743 228.92987 -390.29199 0 382100 -390.29222 -390.29222 -0.12018901 0.13411249 3.7452322 -4.2399117 -390.29222 0 382200 -390.29232 -390.29232 0.66420762 0.60718518 0.5241476 0.86129008 -390.29232 0 382300 -390.29232 -390.29232 0.031515687 -0.029743298 0.53658334 -0.41229298 -390.29232 0 382400 -390.29232 -390.29232 0.26885224 0.50763418 0.42813971 -0.12921716 -390.29232 0 382500 -390.29232 -390.29232 0.070524156 0.0711008 0.067882616 0.072589052 -390.29232 0 382537 -390.29232 -390.29232 -0.043385608 -0.055042881 -0.005616673 -0.06949727 -390.29232 0 Loop time of 0.481179 on 1 procs for 452 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291993115 -390.29232286 -390.29232286 Force two-norm initial, final = 0.305555 0.000106856 Force max component initial, final = 0.272625 8.27627e-05 Final line search alpha, max atom move = 1 8.27627e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40855 | 0.40855 | 0.40855 | 0.0 | 84.91 Neigh | 0.016928 | 0.016928 | 0.016928 | 0.0 | 3.52 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 2.53 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.10 Other | | 0.04298 | | | 8.93 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 44 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 : 382537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382537 -390.2959 -390.2959 162.83374 165.14073 59.163206 264.1973 -390.2959 0 382600 -390.29637 -390.29637 -16.768953 -3.8858806 -37.390647 -9.0303325 -390.29637 0 382700 -390.29639 -390.29639 -0.25404042 -0.25498092 -0.43568739 -0.071452962 -390.29639 0 382800 -390.29639 -390.29639 -0.17121595 -0.016397807 -0.31503925 -0.1822108 -390.29639 0 382884 -390.29639 -390.29639 -0.0058593503 -0.005425425 -0.0059951918 -0.0061574341 -390.29639 0 Loop time of 0.349982 on 1 procs for 347 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.295900795 -390.296389752 -390.296389752 Force two-norm initial, final = 0.379879 1.2473e-05 Force max component initial, final = 0.314687 7.33454e-06 Final line search alpha, max atom move = 1 7.33454e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29676 | 0.29676 | 0.29676 | 0.0 | 84.79 Neigh | 0.01432 | 0.01432 | 0.01432 | 0.0 | 4.09 Comm | 0.010016 | 0.010016 | 0.010016 | 0.0 | 2.86 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.11 Other | | 0.02845 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 382884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382884 -390.30889 -390.30889 162.25459 164.87592 74.903522 246.98433 -390.30889 0 382900 -390.30919 -390.30919 -42.960401 -53.463287 17.763349 -93.181264 -390.30919 0 383000 -390.30931 -390.30931 1.1890045 1.7100503 0.62822612 1.2287371 -390.30931 0 383100 -390.30931 -390.30931 0.19551776 -0.039529423 0.29999885 0.32608386 -390.30931 0 383200 -390.30931 -390.30931 0.31046248 0.6880482 -0.090878202 0.33421743 -390.30931 0 383300 -390.30931 -390.30931 -0.3562474 -0.43070792 -0.29329291 -0.34474136 -390.30931 0 383400 -390.30931 -390.30931 0.0090031872 0.019893119 0.014812312 -0.007695869 -390.30931 0 383500 -390.30931 -390.30931 0.0035348017 0.0065093502 0.004111757 -1.6702003e-05 -390.30931 0 383600 -390.30931 -390.30931 0.0075153292 0.0074653049 0.0078869525 0.0071937301 -390.30931 0 383621 -390.30931 -390.30931 0.0039109397 0.0037206098 0.0040485369 0.0039636723 -390.30931 0 Loop time of 0.844871 on 1 procs for 737 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308885916 -390.309312055 -390.309312055 Force two-norm initial, final = 0.366854 9.32371e-06 Force max component initial, final = 0.29426 4.82498e-06 Final line search alpha, max atom move = 1 4.82498e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69726 | 0.69726 | 0.69726 | 0.0 | 82.53 Neigh | 0.04207 | 0.04207 | 0.04207 | 0.0 | 4.98 Comm | 0.036336 | 0.036336 | 0.036336 | 0.0 | 4.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06832 | | | 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: 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 = 60 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 : 383621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383621 -390.3256 -390.3256 124.97457 121.03123 72.418988 181.47351 -390.3256 0 383700 -390.32579 -390.32579 -1.6264365 -0.59437283 -2.2279081 -2.0570287 -390.32579 0 383800 -390.3258 -390.3258 0.37501601 0.21723693 0.22990916 0.67790193 -390.3258 0 383900 -390.3258 -390.3258 0.24241973 0.39913185 0.41197869 -0.083851336 -390.3258 0 384000 -390.3258 -390.3258 0.99108761 1.6163679 0.83085393 0.526041 -390.3258 0 384100 -390.3258 -390.3258 0.023524226 0.0060809866 0.032041161 0.032450531 -390.3258 0 384200 -390.3258 -390.3258 0.01015485 0.0071815429 0.0097380685 0.013544937 -390.3258 0 384300 -390.3258 -390.3258 0.01191156 0.027623821 0.0057522755 0.0023585835 -390.3258 0 384400 -390.3258 -390.3258 0.00010227555 0.0016144909 -8.1149151e-05 -0.0012265151 -390.3258 0 384500 -390.3258 -390.3258 -6.3050007e-05 -6.5248889e-05 -8.986694e-05 -3.4034193e-05 -390.3258 0 384600 -390.3258 -390.3258 2.7105403e-06 6.0009878e-06 3.1404837e-06 -1.0098506e-06 -390.3258 0 384700 -390.3258 -390.3258 1.6877277e-07 9.0401934e-07 -7.3192359e-07 3.3422257e-07 -390.3258 0 384800 -390.3258 -390.3258 -1.6651089e-08 -1.9490825e-08 -1.4675825e-08 -1.5786616e-08 -390.3258 0 384900 -390.3258 -390.3258 4.2412672e-09 4.8921406e-09 -8.5691748e-09 1.6400836e-08 -390.3258 0 384967 -390.3258 -390.3258 -8.4274029e-10 -1.9036614e-09 -1.9725751e-10 -4.27302e-10 -390.3258 0 Loop time of 2.15348 on 1 procs for 1346 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325599373 -390.32579726 -390.32579726 Force two-norm initial, final = 0.274909 2.48942e-12 Force max component initial, final = 0.216265 2.26887e-12 Final line search alpha, max atom move = 1 2.26887e-12 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8884 | 1.8884 | 1.8884 | 0.0 | 87.69 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 1.29 Comm | 0.06848 | 0.06848 | 0.06848 | 0.0 | 3.18 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.07 Other | | 0.1671 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 384967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384967 -390.34071 -390.34071 56.083681 50.911259 55.848054 61.491729 -390.34071 0 385000 -390.34073 -390.34073 0.82900071 0.7778757 0.44024791 1.2688785 -390.34073 0 385100 -390.34074 -390.34074 0.066285166 0.10414155 0.069762714 0.024951232 -390.34074 0 385200 -390.34074 -390.34074 0.057188361 0.019006723 0.054387724 0.098170636 -390.34074 0 385300 -390.34074 -390.34074 0.015564945 0.024597221 -0.004005833 0.026103445 -390.34074 0 385400 -390.34074 -390.34074 -0.0031513752 -0.0052530872 -0.0023165742 -0.001884464 -390.34074 0 385500 -390.34074 -390.34074 0.00022044537 0.00033987315 0.00027894861 4.2514356e-05 -390.34074 0 385600 -390.34074 -390.34074 -0.00021267913 -0.00023489261 -0.00025844967 -0.0001446951 -390.34074 0 385700 -390.34074 -390.34074 -5.4553254e-05 -5.3175563e-05 -5.4612554e-05 -5.5871646e-05 -390.34074 0 385800 -390.34074 -390.34074 1.3687283e-08 -1.5993838e-08 5.0845551e-08 6.2101369e-09 -390.34074 0 385900 -390.34074 -390.34074 5.2489627e-09 5.5773027e-09 -6.3833187e-09 1.6552904e-08 -390.34074 0 385997 -390.34074 -390.34074 -6.7686792e-09 -5.9180694e-09 -7.1464272e-09 -7.2415412e-09 -390.34074 0 Loop time of 1.1127 on 1 procs for 1030 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340706798 -390.340735738 -390.340735738 Force two-norm initial, final = 0.117414 1.5532e-11 Force max component initial, final = 0.0732943 8.63183e-12 Final line search alpha, max atom move = 1 8.63183e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98121 | 0.98121 | 0.98121 | 0.0 | 88.18 Neigh | 0.022136 | 0.022136 | 0.022136 | 0.0 | 1.99 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.39 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.10 Other | | 0.08144 | | | 7.32 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: 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 = 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 : 385997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385997 -390.3517 -390.3517 -57.726357 -51.806 22.537542 -143.91061 -390.3517 0 386000 -390.35175 -390.35175 102.04163 106.27024 -13.210386 213.06503 -390.35175 0 386100 -390.35242 -390.35242 -2.5133165 0.061756587 -10.637656 3.0359496 -390.35242 0 386200 -390.35243 -390.35243 0.28301327 0.15280968 0.032869904 0.66336024 -390.35243 0 386300 -390.35243 -390.35243 0.47116878 0.65783033 0.58177858 0.17389744 -390.35243 0 386400 -390.35243 -390.35243 -0.059777571 -0.10687286 0.0088673499 -0.081327198 -390.35243 0 386500 -390.35243 -390.35243 -0.015211941 0.0013903111 -0.027581 -0.019445133 -390.35243 0 386600 -390.35243 -390.35243 -0.00028659296 -0.0010722489 0.00050686144 -0.00029439144 -390.35243 0 386700 -390.35243 -390.35243 -3.4504725e-06 -5.6512944e-06 -1.0855039e-05 6.1549156e-06 -390.35243 0 386800 -390.35243 -390.35243 -2.4936224e-09 -5.8655181e-08 -2.3273051e-07 2.8390482e-07 -390.35243 0 386900 -390.35243 -390.35243 -1.40585e-09 -4.8767345e-09 -1.748376e-09 2.4075606e-09 -390.35243 0 386957 -390.35243 -390.35243 9.3450409e-10 1.8388599e-09 -5.5445849e-10 1.5191109e-09 -390.35243 0 Loop time of 1.16805 on 1 procs for 960 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351698343 -390.352429374 -390.352429374 Force two-norm initial, final = 0.19753 4.00779e-12 Force max component initial, final = 0.171545 2.19169e-12 Final line search alpha, max atom move = 1 2.19169e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99131 | 0.99131 | 0.99131 | 0.0 | 84.87 Neigh | 0.046829 | 0.046829 | 0.046829 | 0.0 | 4.01 Comm | 0.052661 | 0.052661 | 0.052661 | 0.0 | 4.51 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.07606 | | | 6.51 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: 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 = 58 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 : 386957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386957 -390.36486 -390.36486 -239.84709 -198.89454 -28.66224 -491.98449 -390.36486 0 387000 -390.3712 -390.3712 -93.133798 -74.64092 -113.22488 -91.535596 -390.3712 0 387100 -390.37188 -390.37188 -0.69001274 1.7619114 -3.3373646 -0.49458508 -390.37188 0 387200 -390.37189 -390.37189 0.97841273 0.2719068 0.94961857 1.7137128 -390.37189 0 387300 -390.37189 -390.37189 0.39732009 1.21076 0.15735637 -0.17615609 -390.37189 0 387400 -390.37189 -390.37189 -0.12839512 -0.19544317 -0.26394391 0.074201711 -390.37189 0 387500 -390.3719 -390.3719 -0.40319548 -0.35202433 -0.90371527 0.04615316 -390.3719 0 387600 -390.3719 -390.3719 -0.18932715 -0.1222874 -0.4190922 -0.026601865 -390.3719 0 387700 -390.3719 -390.3719 -0.23509691 -0.15900275 -0.28403253 -0.26225545 -390.3719 0 387800 -390.3719 -390.3719 0.0077430466 0.0025093101 0.014375999 0.0063438309 -390.3719 0 387900 -390.3719 -390.3719 0.0024896367 0.005254871 0.0023680242 -0.00015398526 -390.3719 0 388000 -390.3719 -390.3719 0.011350659 -0.014749808 0.025603075 0.023198711 -390.3719 0 388100 -390.3719 -390.3719 -0.00053417482 0.0022028672 -0.0018774477 -0.0019279439 -390.3719 0 388200 -390.3719 -390.3719 -3.2189171e-07 -4.4600654e-07 -1.494678e-08 -5.0472181e-07 -390.3719 0 388300 -390.3719 -390.3719 -1.7358637e-09 -5.6343655e-09 -1.0696614e-08 1.1123388e-08 -390.3719 0 388335 -390.3719 -390.3719 1.5748836e-08 1.8922174e-08 1.0522891e-08 1.7801442e-08 -390.3719 0 Loop time of 1.34943 on 1 procs for 1378 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.364861761 -390.371895175 -390.371895175 Force two-norm initial, final = 0.657128 3.56531e-11 Force max component initial, final = 0.586352 2.25376e-11 Final line search alpha, max atom move = 1 2.25376e-11 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 85.85 Neigh | 0.042121 | 0.042121 | 0.042121 | 0.0 | 3.12 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 2.70 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.10 Other | | 0.1107 | | | 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: 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 = 98 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 : 388335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388335 -390.40154 -390.40154 -280.5355 -185.22899 -81.375655 -575.00184 -390.40154 0 388400 -390.40816 -390.40816 -4.3044878 -4.8850804 -3.4943406 -4.5340423 -390.40816 0 388500 -390.40849 -390.40849 -9.4651253 -7.7904461 -11.2367 -9.36823 -390.40849 0 388600 -390.4085 -390.4085 -1.2661753 0.59408511 -1.1352433 -3.2573677 -390.4085 0 388700 -390.4085 -390.4085 -0.078034018 -0.3622944 -0.028147832 0.15634018 -390.4085 0 388800 -390.4085 -390.4085 -0.032349704 -0.0071090438 -0.070279884 -0.019660183 -390.4085 0 388900 -390.4085 -390.4085 -0.067163362 -0.12453006 -0.0038328689 -0.073127155 -390.4085 0 389000 -390.4085 -390.4085 -0.0039530852 0.00088265635 -0.006594126 -0.0061477858 -390.4085 0 389100 -390.4085 -390.4085 -0.00032722598 -0.00026747089 -0.00021356596 -0.00050064108 -390.4085 0 389200 -390.4085 -390.4085 1.8332963e-06 -2.9797261e-06 3.2932396e-06 5.1863756e-06 -390.4085 0 389300 -390.4085 -390.4085 1.8840139e-08 2.4903365e-08 1.3774776e-08 1.7842277e-08 -390.4085 0 389400 -390.4085 -390.4085 -2.939271e-10 -8.6647954e-10 -2.6647126e-10 2.511695e-10 -390.4085 0 389486 -390.4085 -390.4085 -3.2148868e-10 -1.6261392e-09 3.8678223e-10 2.7489096e-10 -390.4085 0 Loop time of 1.33485 on 1 procs for 1151 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401536426 -390.408496356 -390.408496356 Force two-norm initial, final = 0.751996 2.38572e-12 Force max component initial, final = 0.684759 1.93523e-12 Final line search alpha, max atom move = 1 1.93523e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0828 | 1.0828 | 1.0828 | 0.0 | 81.11 Neigh | 0.082879 | 0.082879 | 0.082879 | 0.0 | 6.21 Comm | 0.046477 | 0.046477 | 0.046477 | 0.0 | 3.48 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.09 Other | | 0.1213 | | | 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: 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 = 102 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 : 389486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389486 -390.44412 -390.44412 -198.59042 -71.949143 -108.62109 -415.20102 -390.44412 0 389500 -390.44627 -390.44627 22.134144 37.100718 22.743774 6.5579399 -390.44627 0 389600 -390.44691 -390.44691 0.26461979 -1.7448492 2.0964738 0.44223474 -390.44691 0 389700 -390.44692 -390.44692 -0.62204687 -0.83052886 -0.27544794 -0.7601638 -390.44692 0 389800 -390.44692 -390.44692 -0.24214581 0.093144093 -0.37615278 -0.44342876 -390.44692 0 389900 -390.44692 -390.44692 -0.28633945 -0.039916366 -0.44368164 -0.37542032 -390.44692 0 390000 -390.44692 -390.44692 -0.065908537 -0.12457945 -0.15772326 0.084577105 -390.44692 0 390100 -390.44692 -390.44692 -0.074838098 -0.04217985 -0.18083445 -0.0014999902 -390.44692 0 390200 -390.44692 -390.44692 -0.01099959 0.028269037 -0.089610985 0.028343177 -390.44692 0 390300 -390.44692 -390.44692 -0.0019311277 -0.005401552 0.00070786815 -0.0010996991 -390.44692 0 390400 -390.44692 -390.44692 -0.0017215167 -0.0019638513 -0.0023446135 -0.00085608539 -390.44692 0 390500 -390.44692 -390.44692 -2.518652e-05 -1.3532306e-06 -5.5743842e-05 -1.8462486e-05 -390.44692 0 390600 -390.44692 -390.44692 1.5549755e-08 -2.6432454e-08 5.3157756e-08 1.9923964e-08 -390.44692 0 390700 -390.44692 -390.44692 -1.1223554e-08 -2.2078245e-09 -1.1832703e-08 -1.9630133e-08 -390.44692 0 390768 -390.44692 -390.44692 5.6228373e-11 -1.971975e-10 -3.0446656e-10 6.7034917e-10 -390.44692 0 Loop time of 1.39918 on 1 procs for 1282 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444120285 -390.446916116 -390.446916116 Force two-norm initial, final = 0.536446 1.50862e-12 Force max component initial, final = 0.494115 7.97806e-13 Final line search alpha, max atom move = 1 7.97806e-13 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 87.02 Neigh | 0.033013 | 0.033013 | 0.033013 | 0.0 | 2.36 Comm | 0.045623 | 0.045623 | 0.045623 | 0.0 | 3.26 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.09 Other | | 0.1015 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390768 -390.47385 -390.47385 -121.11263 20.764932 -113.67737 -270.42546 -390.47385 0 390800 -390.47475 -390.47475 12.026677 50.989811 -21.006008 6.0962279 -390.47475 0 390900 -390.47488 -390.47488 2.0665339 -1.8285086 3.4192301 4.6088801 -390.47488 0 391000 -390.47488 -390.47488 0.43971426 -0.1024448 1.756942 -0.33535445 -390.47488 0 391100 -390.47488 -390.47488 0.50457171 0.39229889 1.2601075 -0.1386913 -390.47488 0 391200 -390.47488 -390.47488 -0.0063360757 -0.024398212 0.030129394 -0.02473941 -390.47488 0 391274 -390.47488 -390.47488 -0.061814362 -0.038296735 -0.10136544 -0.045780906 -390.47488 0 Loop time of 0.645417 on 1 procs for 506 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47384545 -390.474883385 -390.474883385 Force two-norm initial, final = 0.360759 0.000141362 Force max component initial, final = 0.321699 0.000120573 Final line search alpha, max atom move = 1 0.000120573 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53318 | 0.53318 | 0.53318 | 0.0 | 82.61 Neigh | 0.027811 | 0.027811 | 0.027811 | 0.0 | 4.31 Comm | 0.027384 | 0.027384 | 0.027384 | 0.0 | 4.24 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.08 Other | | 0.05639 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 59 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 : 391274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391274 -390.48861 -390.48861 -94.032681 -2.4278426 -107.73912 -171.93108 -390.48861 0 391300 -390.48893 -390.48893 -0.14994246 -1.4798504 -1.27801 2.308033 -390.48893 0 391400 -390.48898 -390.48898 -0.9925299 -0.1208687 -0.94738289 -1.9093381 -390.48898 0 391500 -390.48898 -390.48898 0.021248394 0.090434783 0.2383771 -0.2650667 -390.48898 0 391600 -390.48898 -390.48898 0.030139381 0.040895746 0.034676677 0.014845719 -390.48898 0 391700 -390.48898 -390.48898 0.0012604144 -9.5574812e-05 0.0060450443 -0.0021682264 -390.48898 0 391800 -390.48898 -390.48898 0.00020029963 0.00077326518 -0.00082402785 0.00065166154 -390.48898 0 391900 -390.48898 -390.48898 2.2928212e-06 8.2387732e-06 -7.2947741e-06 5.9344643e-06 -390.48898 0 392000 -390.48898 -390.48898 1.7234205e-08 2.136283e-08 -1.9908293e-07 2.2942272e-07 -390.48898 0 392074 -390.48898 -390.48898 4.065406e-09 6.2263877e-09 7.7554091e-09 -1.7855788e-09 -390.48898 0 Loop time of 0.749232 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488611948 -390.488977065 -390.488977065 Force two-norm initial, final = 0.246946 1.47962e-11 Force max component initial, final = 0.204485 9.22346e-12 Final line search alpha, max atom move = 1 9.22346e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65259 | 0.65259 | 0.65259 | 0.0 | 87.10 Neigh | 0.016529 | 0.016529 | 0.016529 | 0.0 | 2.21 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.64 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.10 Other | | 0.05941 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 392074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392074 -390.48908 -390.48908 -58.054274 -21.289888 -93.2453 -59.627633 -390.48908 0 392100 -390.48911 -390.48911 -5.1478814 4.6524789 -14.68397 -5.4121536 -390.48911 0 392200 -390.48911 -390.48911 -0.25328796 -0.026383659 0.20292749 -0.93640772 -390.48911 0 392300 -390.48911 -390.48911 0.62431764 0.13171464 0.88659823 0.85464005 -390.48911 0 392400 -390.48911 -390.48911 0.54362609 -0.010934078 0.90178221 0.74003014 -390.48911 0 392500 -390.48911 -390.48911 -0.0050271974 -0.0044714538 -0.0070366266 -0.0035735117 -390.48911 0 392600 -390.48911 -390.48911 0.0039057648 -0.0013710571 0.0049969273 0.0080914241 -390.48911 0 392700 -390.48911 -390.48911 -0.00017211785 -0.0012194292 0.0018718225 -0.0011687468 -390.48911 0 392715 -390.48911 -390.48911 0.00362984 0.0038035508 -0.0036242399 0.010710209 -390.48911 0 Loop time of 0.706467 on 1 procs for 641 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489080533 -390.489110309 -390.489110309 Force two-norm initial, final = 0.134553 1.44315e-05 Force max component initial, final = 0.110884 1.27354e-05 Final line search alpha, max atom move = 1 1.27354e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63824 | 0.63824 | 0.63824 | 0.0 | 90.34 Neigh | 0.0037062 | 0.0037062 | 0.0037062 | 0.0 | 0.52 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 2.16 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.04848 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 392715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392715 -390.4746 -390.4746 15.028823 14.789789 -63.997462 94.294144 -390.4746 0 392800 -390.47479 -390.47479 1.1720299 -0.2543096 1.1384461 2.6319531 -390.47479 0 392900 -390.47479 -390.47479 0.66086688 0.66369508 0.29168065 1.0272249 -390.47479 0 393000 -390.47479 -390.47479 0.75833934 0.59013419 0.24708839 1.4377954 -390.47479 0 393100 -390.47479 -390.47479 1.7743758 1.1923181 2.5684706 1.5623385 -390.47479 0 393200 -390.47479 -390.47479 0.0015623106 -0.0090019273 0.031700856 -0.018011997 -390.47479 0 393300 -390.47479 -390.47479 4.6868599e-05 -0.00151178 -0.00042782343 0.0020802092 -390.47479 0 393400 -390.47479 -390.47479 8.7368669e-06 9.7565471e-06 7.8803333e-06 8.5737201e-06 -390.47479 0 393500 -390.47479 -390.47479 -7.9080781e-08 -9.6397828e-08 -7.2430223e-08 -6.8414293e-08 -390.47479 0 393600 -390.47479 -390.47479 -7.2731321e-09 -1.451786e-08 8.7870748e-09 -1.6088611e-08 -390.47479 0 393700 -390.47479 -390.47479 4.9207672e-09 5.2706139e-10 8.028665e-09 6.2065753e-09 -390.47479 0 393710 -390.47479 -390.47479 1.1105181e-09 1.3004084e-09 2.0644165e-09 -3.3270582e-11 -390.47479 0 Loop time of 1.27635 on 1 procs for 995 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474603924 -390.474790495 -390.474790495 Force two-norm initial, final = 0.144329 3.83532e-12 Force max component initial, final = 0.112122 2.45501e-12 Final line search alpha, max atom move = 1 2.45501e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 87.08 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 2.10 Comm | 0.024206 | 0.024206 | 0.024206 | 0.0 | 1.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.08 Other | | 0.1127 | | | 8.83 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 393710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393710 -390.44474 -390.44474 83.918135 21.304373 -29.472586 259.92262 -390.44474 0 393800 -390.44579 -390.44579 1.3136641 6.1608518 6.4569634 -8.6768228 -390.44579 0 393900 -390.4458 -390.4458 0.4550985 0.80300556 0.075878102 0.48641184 -390.4458 0 394000 -390.4458 -390.4458 0.031304232 0.027582082 0.046976982 0.019353632 -390.4458 0 394100 -390.4458 -390.4458 0.0038255658 -0.0025867816 0.0037332631 0.010330216 -390.4458 0 394200 -390.4458 -390.4458 0.0017862228 0.0027903092 0.0018765121 0.00069184703 -390.4458 0 394300 -390.4458 -390.4458 8.7634178e-05 0.0004648274 -0.00021828543 1.6360567e-05 -390.4458 0 394400 -390.4458 -390.4458 0.00035734542 0.00032142809 0.00018341953 0.00056718864 -390.4458 0 394500 -390.4458 -390.4458 -6.2982571e-08 -8.3555771e-08 -1.0183285e-07 -3.5590946e-09 -390.4458 0 394600 -390.4458 -390.4458 1.3215152e-08 1.3219936e-08 1.2382523e-08 1.4042997e-08 -390.4458 0 394652 -390.4458 -390.4458 -2.7288034e-09 -5.2477932e-09 -6.3263225e-09 3.3877055e-09 -390.4458 0 Loop time of 1.06313 on 1 procs for 942 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444744551 -390.445803323 -390.445803323 Force two-norm initial, final = 0.330906 1.147e-11 Force max component initial, final = 0.309074 7.52399e-12 Final line search alpha, max atom move = 1 7.52399e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90685 | 0.90685 | 0.90685 | 0.0 | 85.30 Neigh | 0.018047 | 0.018047 | 0.018047 | 0.0 | 1.70 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.41 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.09 Other | | 0.1114 | | | 10.48 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 39 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 : 394652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394652 -390.40196 -390.40196 148.60256 1.39892 7.2405744 437.16818 -390.40196 0 394700 -390.40463 -390.40463 -10.262542 4.3272365 -21.446904 -13.66796 -390.40463 0 394800 -390.40472 -390.40472 -0.17575591 -0.68851999 0.40371919 -0.24246692 -390.40472 0 394900 -390.40472 -390.40472 -1.0282584 -1.2757128 -1.2368546 -0.57220787 -390.40472 0 395000 -390.40472 -390.40472 -0.018577442 -0.015016909 -0.018090854 -0.022624562 -390.40472 0 395100 -390.40472 -390.40472 0.0038902185 -0.01946398 -0.00041358632 0.031548222 -390.40472 0 395111 -390.40472 -390.40472 -0.00048181845 0.0010419917 0.00066262255 -0.0031500696 -390.40472 0 Loop time of 0.495876 on 1 procs for 459 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40196221 -390.404720201 -390.404720201 Force two-norm initial, final = 0.548536 7.8973e-06 Force max component initial, final = 0.5199 3.74564e-06 Final line search alpha, max atom move = 1 3.74564e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41553 | 0.41553 | 0.41553 | 0.0 | 83.80 Neigh | 0.026364 | 0.026364 | 0.026364 | 0.0 | 5.32 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 2.79 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.03956 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 395111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395111 -390.35246 -390.35246 242.55084 40.852492 51.263827 635.5362 -390.35246 0 395200 -390.35838 -390.35838 -22.148485 -41.702629 -19.101104 -5.6417231 -390.35838 0 395300 -390.35843 -390.35843 0.65947351 0.081199296 1.1916197 0.70560155 -390.35843 0 395400 -390.35843 -390.35843 1.0730199 1.6777159 1.981196 -0.43985225 -390.35843 0 395500 -390.35843 -390.35843 0.26938277 0.29626931 0.24953664 0.26234237 -390.35843 0 395600 -390.35843 -390.35843 0.19044922 0.16857875 0.35316417 0.049604746 -390.35843 0 395700 -390.35843 -390.35843 0.1237097 0.22747654 0.18866805 -0.045015488 -390.35843 0 395800 -390.35843 -390.35843 0.18269084 0.023976713 0.31399549 0.21010032 -390.35843 0 395900 -390.35843 -390.35843 -0.10336362 -0.14400736 -0.27673584 0.11065234 -390.35843 0 396000 -390.35843 -390.35843 -0.018930149 -0.03138843 0.013776416 -0.039178433 -390.35843 0 396100 -390.35843 -390.35843 -0.015620904 -0.020752757 -0.011088562 -0.015021391 -390.35843 0 396200 -390.35843 -390.35843 -0.00013798962 0.0023840137 0.00058810328 -0.0033860858 -390.35843 0 396292 -390.35843 -390.35843 -5.9205221e-05 -8.2213641e-05 -4.8361502e-05 -4.7040522e-05 -390.35843 0 Loop time of 1.55978 on 1 procs for 1181 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352461296 -390.358427995 -390.358427995 Force two-norm initial, final = 0.798249 1.67063e-07 Force max component initial, final = 0.755967 9.78454e-08 Final line search alpha, max atom move = 1 9.78454e-08 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 88.59 Neigh | 0.050373 | 0.050373 | 0.050373 | 0.0 | 3.23 Comm | 0.032 | 0.032 | 0.032 | 0.0 | 2.05 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.08 Other | | 0.09411 | | | 6.03 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 98 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 : 396292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396292 -390.31113 -390.31113 362.41244 196.42119 96.720671 794.09545 -390.31113 0 396300 -390.31817 -390.31817 16.923604 59.907678 80.663343 -89.800208 -390.31817 0 396400 -390.32108 -390.32108 4.1012966 2.0568258 -7.2561323 17.503196 -390.32108 0 396500 -390.32112 -390.32112 -0.99768379 -1.8146588 0.14032326 -1.3187158 -390.32112 0 396600 -390.32112 -390.32112 -1.2592372 -2.866399 -1.2631218 0.35180903 -390.32112 0 396700 -390.32113 -390.32113 -0.28656958 0.07885374 -0.20190585 -0.73665663 -390.32113 0 396800 -390.32113 -390.32113 -0.23024413 0.077471631 -0.70661918 -0.061584842 -390.32113 0 396900 -390.32113 -390.32113 -0.083419139 -0.056193322 -0.10443719 -0.089626904 -390.32113 0 397000 -390.32113 -390.32113 -0.12842209 0.27685626 -0.76499267 0.10287015 -390.32113 0 397100 -390.32113 -390.32113 -0.01876972 -0.019123194 -0.045658187 0.0084722207 -390.32113 0 397200 -390.32113 -390.32113 0.012375236 0.011741393 0.020527968 0.0048563461 -390.32113 0 397300 -390.32113 -390.32113 1.702611e-05 0.0080188486 0.00099800202 -0.0089657723 -390.32113 0 397400 -390.32113 -390.32113 -6.1794684e-05 2.1031492e-05 -1.7879285e-05 -0.00018853626 -390.32113 0 397500 -390.32113 -390.32113 -1.2846268e-09 7.8239914e-08 -5.7572928e-08 -2.4520866e-08 -390.32113 0 397600 -390.32113 -390.32113 -4.4743807e-09 -4.9479557e-09 -3.7047013e-09 -4.770485e-09 -390.32113 0 Loop time of 1.39717 on 1 procs for 1308 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311132114 -390.321125288 -390.321125288 Force two-norm initial, final = 1.02476 1.14832e-11 Force max component initial, final = 0.94494 5.89153e-12 Final line search alpha, max atom move = 1 5.89153e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 87.90 Neigh | 0.03306 | 0.03306 | 0.03306 | 0.0 | 2.37 Comm | 0.033136 | 0.033136 | 0.033136 | 0.0 | 2.37 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.03 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.10 Other | | 0.1012 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 397600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397600 -390.2886 -390.2886 277.58109 170.15042 90.935137 571.65772 -390.2886 0 397700 -390.29345 -390.29345 -1.4724463 -3.0953809 -0.39512745 -0.9268306 -390.29345 0 397800 -390.29345 -390.29345 0.88797188 1.0746958 -0.30455033 1.8937702 -390.29345 0 397900 -390.29345 -390.29345 -0.82264622 -1.693307 -1.0161946 0.24156301 -390.29345 0 398000 -390.29345 -390.29345 0.48982682 0.39713486 0.45413879 0.61820682 -390.29345 0 398100 -390.29345 -390.29345 0.00082953609 -0.011839423 0.0038858775 0.010442154 -390.29345 0 398200 -390.29345 -390.29345 0.00057038912 -0.0044773919 0.0086636581 -0.0024750988 -390.29345 0 398300 -390.29345 -390.29345 -0.00086519854 -0.0012475172 0.00072584168 -0.0020739201 -390.29345 0 398400 -390.29345 -390.29345 2.0386986e-07 -6.5595311e-06 1.9904326e-05 -1.2733185e-05 -390.29345 0 398500 -390.29345 -390.29345 -5.8991733e-10 -2.5998886e-10 -7.4087328e-09 5.8989696e-09 -390.29345 0 398528 -390.29345 -390.29345 -3.9685457e-08 -5.8213043e-08 -3.2616076e-08 -2.8227251e-08 -390.29345 0 Loop time of 1.4624 on 1 procs for 928 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288601122 -390.293454107 -390.293454107 Force two-norm initial, final = 0.75195 8.70388e-11 Force max component initial, final = 0.68068 6.93423e-11 Final line search alpha, max atom move = 1 6.93423e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 83.45 Neigh | 0.051581 | 0.051581 | 0.051581 | 0.0 | 3.53 Comm | 0.055863 | 0.055863 | 0.055863 | 0.0 | 3.82 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1333 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 60 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 : 398528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398528 -390.26055 -390.26055 185.8187 81.45996 76.297868 399.69826 -390.26055 0 398600 -390.26284 -390.26284 18.180728 16.205963 11.808624 26.527595 -390.26284 0 398700 -390.26287 -390.26287 0.25853175 0.30346747 0.26496234 0.20716544 -390.26287 0 398800 -390.26287 -390.26287 0.43561159 1.1974008 0.32736873 -0.21793479 -390.26287 0 398900 -390.26287 -390.26287 -0.000854261 0.0028829969 0.00034495121 -0.0057907311 -390.26287 0 399000 -390.26287 -390.26287 7.5737455e-05 -0.0001947237 0.0010083757 -0.00058643962 -390.26287 0 399100 -390.26287 -390.26287 2.1401176e-05 -1.2075173e-05 3.1900864e-05 4.4377837e-05 -390.26287 0 399200 -390.26287 -390.26287 -2.594559e-06 -3.0231529e-05 3.9835887e-05 -1.7388035e-05 -390.26287 0 399300 -390.26287 -390.26287 3.9054618e-08 -4.0950612e-07 -3.2392331e-07 8.5059328e-07 -390.26287 0 399400 -390.26287 -390.26287 1.9649058e-08 1.868142e-08 2.0640372e-08 1.9625381e-08 -390.26287 0 399437 -390.26287 -390.26287 3.1422199e-09 6.6664171e-09 -2.5821554e-09 5.342398e-09 -390.26287 0 Loop time of 1.34939 on 1 procs for 909 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.260547476 -390.262869632 -390.262869632 Force two-norm initial, final = 0.518184 1.0995e-11 Force max component initial, final = 0.47612 7.94337e-12 Final line search alpha, max atom move = 1 7.94337e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 85.43 Neigh | 0.060148 | 0.060148 | 0.060148 | 0.0 | 4.46 Comm | 0.032593 | 0.032593 | 0.032593 | 0.0 | 2.42 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1027 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 399437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399437 -390.22586 -390.22586 171.16079 53.186144 74.546892 385.74932 -390.22586 0 399500 -390.22778 -390.22778 -0.88342475 0.67208901 -2.8665169 -0.45584636 -390.22778 0 399600 -390.22781 -390.22781 -0.27217304 -0.34239927 -0.018405294 -0.45571455 -390.22781 0 399700 -390.22781 -390.22781 -0.058547011 0.03029186 -0.081575982 -0.12435691 -390.22781 0 399800 -390.22781 -390.22781 -0.0045472869 0.0057184178 -0.012175995 -0.0071842834 -390.22781 0 399900 -390.22781 -390.22781 0.006481002 0.0058683199 0.008497821 0.0050768653 -390.22781 0 399908 -390.22781 -390.22781 0.012349096 0.025441649 0.032004917 -0.020399278 -390.22781 0 Loop time of 0.534858 on 1 procs for 471 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 = -390.225860684 -390.227813982 -390.227813982 Force two-norm initial, final = 0.491818 5.55269e-05 Force max component initial, final = 0.459627 3.81424e-05 Final line search alpha, max atom move = 1 3.81424e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4464 | 0.4464 | 0.4464 | 0.0 | 83.46 Neigh | 0.029007 | 0.029007 | 0.029007 | 0.0 | 5.42 Comm | 0.014883 | 0.014883 | 0.014883 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.11 Other | | 0.0439 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 399908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399908 -390.18998 -390.18998 182.63623 74.996836 72.16443 400.74743 -390.18998 0 400000 -390.19193 -390.19193 0.67854912 0.30261147 -4.3246425 6.0576784 -390.19193 0 400100 -390.19194 -390.19194 -0.060741074 0.094453407 -0.30775996 0.031083333 -390.19194 0 400200 -390.19194 -390.19194 -0.025542323 0.010357886 -0.033011903 -0.053972951 -390.19194 0 400300 -390.19194 -390.19194 -0.019541238 -0.022060668 -0.016503077 -0.020059967 -390.19194 0 400400 -390.19194 -390.19194 -8.9353365e-05 5.5889192e-05 -0.00058485214 0.00026090285 -390.19194 0 400500 -390.19194 -390.19194 -1.7447981e-05 -1.944382e-05 -9.1053712e-06 -2.3794753e-05 -390.19194 0 400600 -390.19194 -390.19194 -2.6383039e-06 -2.080713e-06 -3.1227256e-06 -2.7114729e-06 -390.19194 0 400687 -390.19194 -390.19194 1.3932418e-08 5.9480795e-08 -4.4157798e-08 2.6474258e-08 -390.19194 0 Loop time of 1.00884 on 1 procs for 779 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.189978615 -390.191943537 -390.191943537 Force two-norm initial, final = 0.50992 9.84495e-11 Force max component initial, final = 0.477619 7.09101e-11 Final line search alpha, max atom move = 1 7.09101e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8456 | 0.8456 | 0.8456 | 0.0 | 83.82 Neigh | 0.053043 | 0.053043 | 0.053043 | 0.0 | 5.26 Comm | 0.022701 | 0.022701 | 0.022701 | 0.0 | 2.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.0864 | | | 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: 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 = 56 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 : 400687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400687 -390.1584 -390.1584 186.19859 111.13857 60.898953 386.55825 -390.1584 0 400700 -390.15984 -390.15984 -10.398886 0.16239563 -14.671925 -16.68713 -390.15984 0 400800 -390.16021 -390.16021 -3.9366663 -5.2748988 2.1899729 -8.7250729 -390.16021 0 400900 -390.16022 -390.16022 -0.20013414 0.05804509 -0.58542233 -0.073025188 -390.16022 0 401000 -390.16022 -390.16022 -0.15559329 -0.18329294 0.023279401 -0.30676634 -390.16022 0 401100 -390.16022 -390.16022 0.075596444 0.02113683 0.075354117 0.13029838 -390.16022 0 401200 -390.16022 -390.16022 0.010806514 0.023224185 0.0010791039 0.0081162545 -390.16022 0 401300 -390.16022 -390.16022 0.018132467 0.016944093 0.025319015 0.012134291 -390.16022 0 401400 -390.16022 -390.16022 -0.0026811825 -0.0024743344 -0.0049444116 -0.00062480157 -390.16022 0 401500 -390.16022 -390.16022 0.00010035345 0.00010868086 -0.00035193145 0.00054431094 -390.16022 0 401520 -390.16022 -390.16022 4.5950228e-05 3.035024e-05 1.1953492e-06 0.00010630509 -390.16022 0 Loop time of 0.927415 on 1 procs for 833 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 = -390.158396607 -390.160217942 -390.160217942 Force two-norm initial, final = 0.498278 3.20951e-07 Force max component initial, final = 0.460843 1.2674e-07 Final line search alpha, max atom move = 1 1.2674e-07 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77593 | 0.77593 | 0.77593 | 0.0 | 83.67 Neigh | 0.046784 | 0.046784 | 0.046784 | 0.0 | 5.04 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 2.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.10 Other | | 0.07751 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 94 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 : 401520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401520 -390.13562 -390.13562 173.99565 140.60484 42.676169 338.70595 -390.13562 0 401600 -390.13697 -390.13697 2.0684586 1.959285 1.5743225 2.6717684 -390.13697 0 401700 -390.13698 -390.13698 0.53551582 0.82954747 0.33294653 0.44405345 -390.13698 0 401800 -390.13699 -390.13699 0.78366122 1.0481158 1.2036435 0.099224321 -390.13699 0 401900 -390.13699 -390.13699 0.66318429 1.3821369 -0.18602868 0.79344463 -390.13699 0 402000 -390.13699 -390.13699 0.19343767 0.10745196 0.27504731 0.19781374 -390.13699 0 402100 -390.13699 -390.13699 0.3672891 0.72737719 0.28530931 0.089180803 -390.13699 0 402200 -390.13699 -390.13699 0.2178034 0.36882135 0.21096294 0.0736259 -390.13699 0 402300 -390.13699 -390.13699 -0.036186995 -0.065988362 -0.025059006 -0.017513617 -390.13699 0 402400 -390.13699 -390.13699 -0.016163312 0.0018369523 -0.027984157 -0.022342733 -390.13699 0 402500 -390.13699 -390.13699 -0.0055266085 -0.011772882 -0.00097682964 -0.0038301145 -390.13699 0 402600 -390.13699 -390.13699 1.1686006e-05 -0.00028666849 -0.00036081994 0.00068254644 -390.13699 0 402700 -390.13699 -390.13699 7.073672e-09 2.1982361e-06 -2.8488671e-06 6.7185196e-07 -390.13699 0 402800 -390.13699 -390.13699 8.2970742e-09 1.8149014e-08 -8.8616745e-09 1.5603883e-08 -390.13699 0 402836 -390.13699 -390.13699 9.9398486e-10 1.3321763e-09 1.2692373e-09 3.8054103e-10 -390.13699 0 Loop time of 1.47446 on 1 procs for 1316 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135617634 -390.136986118 -390.136986118 Force two-norm initial, final = 0.449303 3.66567e-12 Force max component initial, final = 0.403926 1.58897e-12 Final line search alpha, max atom move = 1 1.58897e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 84.71 Neigh | 0.038745 | 0.038745 | 0.038745 | 0.0 | 2.63 Comm | 0.051145 | 0.051145 | 0.051145 | 0.0 | 3.47 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.09 Other | | 0.134 | | | 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: 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 = 83 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 : 402836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402836 -390.12393 -390.12393 126.90849 125.24667 16.545354 238.93343 -390.12393 0 402900 -390.1245 -390.1245 -4.7929316 -1.3142022 -5.7037606 -7.3608322 -390.1245 0 403000 -390.12453 -390.12453 -0.19786827 0.25119734 -0.66366459 -0.18113758 -390.12453 0 403100 -390.12453 -390.12453 -0.30990828 -0.13460293 -0.201246 -0.59387592 -390.12453 0 403200 -390.12453 -390.12453 -0.83164684 -0.25887987 -0.55579129 -1.6802694 -390.12453 0 403300 -390.12453 -390.12453 0.15306589 0.29834129 0.096847033 0.064009336 -390.12453 0 403400 -390.12453 -390.12453 0.022744885 0.061400244 -0.0014484662 0.0082828758 -390.12453 0 403500 -390.12453 -390.12453 0.0017991094 0.0011345943 0.0027034369 0.001559297 -390.12453 0 403600 -390.12453 -390.12453 -4.7012277e-05 -6.4069874e-05 -3.580967e-05 -4.1157288e-05 -390.12453 0 403700 -390.12453 -390.12453 -5.4263848e-08 2.1941145e-10 2.2041795e-08 -1.8505275e-07 -390.12453 0 403800 -390.12453 -390.12453 -1.9697851e-08 -1.1897496e-08 -1.6060279e-09 -4.5590031e-08 -390.12453 0 403852 -390.12453 -390.12453 1.4775724e-08 1.4653282e-08 1.2060704e-08 1.7613186e-08 -390.12453 0 Loop time of 1.15298 on 1 procs for 1016 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.123934509 -390.124532892 -390.124532892 Force two-norm initial, final = 0.326617 3.21876e-11 Force max component initial, final = 0.285034 2.10126e-11 Final line search alpha, max atom move = 1 2.10126e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98515 | 0.98515 | 0.98515 | 0.0 | 85.44 Neigh | 0.032503 | 0.032503 | 0.032503 | 0.0 | 2.82 Comm | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.52 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.10 Other | | 0.1049 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 73 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 : 403852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403852 -390.12258 -390.12258 40.81737 48.589945 -14.741035 88.6032 -390.12258 0 403900 -390.12262 -390.12262 -0.41262645 -0.5258518 0.031612411 -0.74363997 -390.12262 0 404000 -390.12262 -390.12262 0.14580053 0.13889392 0.049901148 0.24860653 -390.12262 0 404083 -390.12262 -390.12262 0.0055972436 0.0047370219 0.012285488 -0.00023077942 -390.12262 0 Loop time of 0.243619 on 1 procs for 231 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.122583335 -390.122623745 -390.122623745 Force two-norm initial, final = 0.122234 2.13883e-05 Force max component initial, final = 0.105724 1.46613e-05 Final line search alpha, max atom move = 1 1.46613e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20209 | 0.20209 | 0.20209 | 0.0 | 82.95 Neigh | 0.014156 | 0.014156 | 0.014156 | 0.0 | 5.81 Comm | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 2.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.09 Other | | 0.02016 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 32 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 : 404083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404083 -390.13036 -390.13036 -42.933894 -32.121904 -38.797335 -57.882444 -390.13036 0 404100 -390.13055 -390.13055 3.6714533 6.9577123 2.8873364 1.1693112 -390.13055 0 404200 -390.13057 -390.13057 -1.427309 -2.0673994 -2.4799078 0.26538016 -390.13057 0 404300 -390.13057 -390.13057 -0.99317151 -1.2941602 -1.0066386 -0.67871579 -390.13057 0 404400 -390.13057 -390.13057 -0.67214771 -0.61911428 -0.5991833 -0.79814555 -390.13057 0 404500 -390.13057 -390.13057 -0.51076162 -0.079329953 -0.76503905 -0.68791585 -390.13057 0 404600 -390.13057 -390.13057 -0.01095599 -0.010165708 -0.013094101 -0.0096081618 -390.13057 0 404700 -390.13057 -390.13057 -0.014411888 -0.022937417 -0.0095683768 -0.010729869 -390.13057 0 404800 -390.13057 -390.13057 -5.2773209e-06 -5.965841e-06 -7.7794809e-06 -2.0866409e-06 -390.13057 0 404900 -390.13057 -390.13057 1.2401722e-07 8.4542592e-08 1.2024714e-07 1.6726191e-07 -390.13057 0 404902 -390.13057 -390.13057 1.0026134e-07 -3.7800324e-07 1.0656378e-06 -3.8685051e-07 -390.13057 0 Loop time of 1.19867 on 1 procs for 819 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.130357897 -390.130573387 -390.130573387 Force two-norm initial, final = 0.100962 1.43686e-09 Force max component initial, final = 0.0690717 1.27153e-09 Final line search alpha, max atom move = 1 1.27153e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0457 | 1.0457 | 1.0457 | 0.0 | 87.24 Neigh | 0.015797 | 0.015797 | 0.015797 | 0.0 | 1.32 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 1.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.08 Other | | 0.1127 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 404902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404902 -390.14702 -390.14702 -100.03395 -74.865912 -49.715671 -175.52028 -390.14702 0 405000 -390.14786 -390.14786 -3.3992207 -7.710033 -1.8540547 -0.6335743 -390.14786 0 405100 -390.14787 -390.14787 0.36039675 0.33194679 0.841228 -0.091984525 -390.14787 0 405200 -390.14787 -390.14787 -0.027635724 -0.0082033989 -0.022955699 -0.051748073 -390.14787 0 405300 -390.14787 -390.14787 -0.0052196174 -0.0061905674 -0.0050681851 -0.0044000997 -390.14787 0 405400 -390.14787 -390.14787 -0.00016973807 -0.00085762805 0.0010174538 -0.00066904001 -390.14787 0 405500 -390.14787 -390.14787 -2.0719589e-05 0.00012617153 -0.00029476657 0.00010643627 -390.14787 0 405539 -390.14787 -390.14787 2.6736547e-05 7.1741455e-05 -8.40248e-05 9.2492985e-05 -390.14787 0 Loop time of 1.21385 on 1 procs for 637 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.147024381 -390.14787328 -390.14787328 Force two-norm initial, final = 0.248154 1.92376e-07 Force max component initial, final = 0.209428 1.10352e-07 Final line search alpha, max atom move = 1 1.10352e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 83.79 Neigh | 0.058799 | 0.058799 | 0.058799 | 0.0 | 4.84 Comm | 0.048291 | 0.048291 | 0.048291 | 0.0 | 3.98 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.08873 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 67 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 : 405539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405539 -390.17163 -390.17163 -129.51524 -78.767342 -52.88237 -256.89599 -390.17163 0 405600 -390.17304 -390.17304 -9.8737881 6.4655042 -23.122451 -12.964418 -390.17304 0 405700 -390.17306 -390.17306 1.5425518 1.843105 1.7395399 1.0450105 -390.17306 0 405800 -390.17306 -390.17306 -0.035318108 -0.4872954 0.63072986 -0.24938878 -390.17306 0 405900 -390.17306 -390.17306 6.4980466e-05 0.2838256 -0.054049606 -0.22958106 -390.17306 0 406000 -390.17306 -390.17306 -0.001489312 -0.014544461 0.0091571485 0.0009193765 -390.17306 0 406100 -390.17306 -390.17306 -0.00034681785 -0.0025873351 0.0020126042 -0.00046572267 -390.17306 0 406200 -390.17306 -390.17306 -8.1468298e-05 -6.8389771e-05 -8.2282805e-05 -9.3732319e-05 -390.17306 0 406300 -390.17306 -390.17306 8.7404883e-07 1.6586582e-06 1.1045765e-06 -1.410882e-07 -390.17306 0 406395 -390.17306 -390.17306 2.0137271e-09 2.6867356e-09 1.4574636e-09 1.8969821e-09 -390.17306 0 Loop time of 0.94026 on 1 procs for 856 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.171631468 -390.173062771 -390.173062771 Force two-norm initial, final = 0.342575 5.70445e-12 Force max component initial, final = 0.306456 3.20441e-12 Final line search alpha, max atom move = 1 3.20441e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79958 | 0.79958 | 0.79958 | 0.0 | 85.04 Neigh | 0.02454 | 0.02454 | 0.02454 | 0.0 | 2.61 Comm | 0.025091 | 0.025091 | 0.025091 | 0.0 | 2.67 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.08993 | | | 9.56 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 50 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 : 406395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406395 -390.20165 -390.20165 -142.18708 -65.973804 -54.335391 -306.25205 -390.20165 0 406400 -390.20272 -390.20272 -99.572734 -220.67344 -264.02969 185.98492 -390.20272 0 406500 -390.20338 -390.20338 2.5616325 -0.65691517 5.0141673 3.3276455 -390.20338 0 406600 -390.20339 -390.20339 -0.096033599 -0.3110041 0.012706454 0.010196853 -390.20339 0 406700 -390.20339 -390.20339 -0.016166639 -0.038399592 0.0046259365 -0.014726263 -390.20339 0 406800 -390.20339 -390.20339 -0.01138936 -0.049292353 0.0021898062 0.012934467 -390.20339 0 406900 -390.20339 -390.20339 -0.0081433185 0.0077169242 -0.023443185 -0.0087036946 -390.20339 0 407000 -390.20339 -390.20339 -0.001394829 0.0031476413 -0.0063907453 -0.00094138301 -390.20339 0 407100 -390.20339 -390.20339 1.8632844e-05 2.6570105e-05 6.2784575e-05 -3.3456147e-05 -390.20339 0 407200 -390.20339 -390.20339 8.2828345e-05 0.00010791463 7.2584918e-05 6.798549e-05 -390.20339 0 407300 -390.20339 -390.20339 3.4802488e-07 1.1468678e-06 1.8652608e-06 -1.968054e-06 -390.20339 0 407380 -390.20339 -390.20339 1.2629917e-07 -5.0801149e-08 -3.7468693e-08 4.6716735e-07 -390.20339 0 Loop time of 1.15559 on 1 procs for 985 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.201645503 -390.203389384 -390.203389384 Force two-norm initial, final = 0.396497 5.65132e-10 Force max component initial, final = 0.365237 5.57129e-10 Final line search alpha, max atom move = 1 5.57129e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97921 | 0.97921 | 0.97921 | 0.0 | 84.74 Neigh | 0.043067 | 0.043067 | 0.043067 | 0.0 | 3.73 Comm | 0.028933 | 0.028933 | 0.028933 | 0.0 | 2.50 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.09 Other | | 0.1031 | | | 8.92 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 57 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 : 407380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407380 -390.23364 -390.23364 -155.93229 -68.783359 -57.541794 -341.47171 -390.23364 0 407400 -390.23539 -390.23539 25.244514 125.68974 37.675596 -87.631796 -390.23539 0 407500 -390.23559 -390.23559 0.70255328 0.71033535 1.0186864 0.3786381 -390.23559 0 407600 -390.23559 -390.23559 0.13711859 0.94655742 0.26504599 -0.80024763 -390.23559 0 407700 -390.23559 -390.23559 0.1338101 0.11956754 0.070263778 0.21159898 -390.23559 0 407800 -390.23559 -390.23559 -0.011246036 0.041193421 -0.024076586 -0.050854944 -390.23559 0 407900 -390.23559 -390.23559 -0.0065080398 0.0010931588 -0.0022938189 -0.018323459 -390.23559 0 408000 -390.23559 -390.23559 -0.00036524189 -0.0021983391 0.0016120572 -0.00050944373 -390.23559 0 408100 -390.23559 -390.23559 2.0531803e-05 0.0002582137 0.00085009018 -0.0010467085 -390.23559 0 408200 -390.23559 -390.23559 -5.5827122e-05 -4.715751e-05 -6.1342722e-05 -5.8981134e-05 -390.23559 0 408300 -390.23559 -390.23559 -6.2826936e-09 -1.7340276e-07 -8.0516657e-08 2.3507133e-07 -390.23559 0 408400 -390.23559 -390.23559 5.3562692e-09 2.8573398e-09 2.8064456e-09 1.0405022e-08 -390.23559 0 408422 -390.23559 -390.23559 4.1057326e-09 3.4537547e-09 3.9409348e-09 4.9225084e-09 -390.23559 0 Loop time of 1.15367 on 1 procs for 1042 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.233641364 -390.235591009 -390.235591009 Force two-norm initial, final = 0.438526 8.89355e-12 Force max component initial, final = 0.407128 5.8689e-12 Final line search alpha, max atom move = 1 5.8689e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97392 | 0.97392 | 0.97392 | 0.0 | 84.42 Neigh | 0.04244 | 0.04244 | 0.04244 | 0.0 | 3.68 Comm | 0.042745 | 0.042745 | 0.042745 | 0.0 | 3.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.10 Other | | 0.09322 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408422 -390.26522 -390.26522 -190.29467 -107.75314 -64.760458 -398.37043 -390.26522 0 408500 -390.26772 -390.26772 24.157002 6.8247611 54.610048 11.036197 -390.26772 0 408600 -390.26777 -390.26777 -0.75644452 -0.65070634 -1.2295891 -0.38903807 -390.26777 0 408700 -390.26777 -390.26777 -1.4531442 -2.285259 -1.448084 -0.6260897 -390.26777 0 408800 -390.26777 -390.26777 -1.652735 -2.0375162 -1.0087004 -1.9119885 -390.26777 0 408900 -390.26778 -390.26778 -0.22391303 -0.46925657 -0.086889963 -0.11559257 -390.26778 0 409000 -390.26778 -390.26778 0.038969546 0.037170403 -0.056561425 0.13629966 -390.26778 0 409050 -390.26778 -390.26778 0.019271272 0.029449826 0.015955549 0.012408441 -390.26778 0 Loop time of 0.704512 on 1 procs for 628 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265215346 -390.267775115 -390.267775115 Force two-norm initial, final = 0.5163 6.49948e-05 Force max component initial, final = 0.474831 3.50903e-05 Final line search alpha, max atom move = 1 3.50903e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57487 | 0.57487 | 0.57487 | 0.0 | 81.60 Neigh | 0.046747 | 0.046747 | 0.046747 | 0.0 | 6.64 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.71 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.06296 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 86 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 : 409050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409050 -390.29845 -390.29845 -262.33042 -169.86168 -77.812992 -539.31657 -390.29845 0 409100 -390.30357 -390.30357 9.2915444 -1.3762603 10.089648 19.161245 -390.30357 0 409200 -390.30381 -390.30381 6.950892 5.0468712 16.804607 -0.99880204 -390.30381 0 409300 -390.30381 -390.30381 0.66703632 0.44328365 1.2692575 0.28856786 -390.30381 0 409400 -390.30381 -390.30381 0.52934676 0.79665994 0.84136492 -0.049984577 -390.30381 0 409500 -390.30381 -390.30381 0.71015877 0.6268263 1.5375033 -0.033853322 -390.30381 0 409600 -390.30381 -390.30381 0.061944158 0.26348381 -0.016207179 -0.061444154 -390.30381 0 409700 -390.30381 -390.30381 0.030003349 -0.023148535 0.056882644 0.056275937 -390.30381 0 409800 -390.30381 -390.30381 -0.00013011399 -0.00036097346 0.00041325799 -0.00044262649 -390.30381 0 409900 -390.30381 -390.30381 -1.535318e-05 -0.00015976805 0.0001870067 -7.3298191e-05 -390.30381 0 410000 -390.30381 -390.30381 -4.1326391e-08 -9.3417067e-08 -1.2591404e-08 -1.7970702e-08 -390.30381 0 410100 -390.30381 -390.30381 -3.8794019e-08 -5.9003722e-08 -4.6197466e-08 -1.118087e-08 -390.30381 0 410158 -390.30381 -390.30381 -3.2460203e-09 3.6989186e-09 -1.5937287e-09 -1.1843251e-08 -390.30381 0 Loop time of 1.37774 on 1 procs for 1108 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.298448453 -390.303811233 -390.303811233 Force two-norm initial, final = 0.702988 1.84885e-11 Force max component initial, final = 0.642599 1.41106e-11 Final line search alpha, max atom move = 1 1.41106e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 84.37 Neigh | 0.039421 | 0.039421 | 0.039421 | 0.0 | 2.86 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 3.76 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.09 Other | | 0.1226 | | | 8.90 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 88 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 : 410158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410158 -390.34743 -390.34743 -362.95879 -211.45104 -91.587137 -785.83819 -390.34743 0 410200 -390.35814 -390.35814 4.6532158 7.8513583 13.065294 -6.9570043 -390.35814 0 410300 -390.35878 -390.35878 -0.5275471 -0.74273526 -0.83608428 -0.0038217464 -390.35878 0 410400 -390.3588 -390.3588 0.63818691 0.77557417 0.13384548 1.0051411 -390.3588 0 410500 -390.3588 -390.3588 0.30926644 0.030113675 0.49967524 0.39801041 -390.3588 0 410600 -390.3588 -390.3588 -0.041005313 -0.17350903 0.20894675 -0.15845366 -390.3588 0 410700 -390.3588 -390.3588 0.073360108 0.23741032 0.022042413 -0.039372411 -390.3588 0 410800 -390.3588 -390.3588 0.0060660447 -0.012851343 0.032940224 -0.0018907472 -390.3588 0 410900 -390.3588 -390.3588 -0.0007967613 -0.00090914645 -0.00088538673 -0.00059575073 -390.3588 0 411000 -390.3588 -390.3588 6.5066561e-07 -8.0765637e-07 -2.2659047e-07 2.9862437e-06 -390.3588 0 411100 -390.3588 -390.3588 1.0698901e-08 1.3755363e-08 1.5815956e-08 2.5253855e-09 -390.3588 0 411200 -390.3588 -390.3588 6.5061597e-09 4.425476e-09 2.2813691e-08 -7.7206882e-09 -390.3588 0 411300 -390.3588 -390.3588 6.2391156e-09 4.4456846e-09 9.2120705e-09 5.0595917e-09 -390.3588 0 411319 -390.3588 -390.3588 1.294262e-09 3.0556876e-09 1.3113798e-09 -4.842813e-10 -390.3588 0 Loop time of 1.6713 on 1 procs for 1161 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347428884 -390.358797276 -390.358797276 Force two-norm initial, final = 1.00926 4.52001e-12 Force max component initial, final = 0.935777 3.63615e-12 Final line search alpha, max atom move = 1 3.63615e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4343 | 1.4343 | 1.4343 | 0.0 | 85.82 Neigh | 0.044339 | 0.044339 | 0.044339 | 0.0 | 2.65 Comm | 0.058948 | 0.058948 | 0.058948 | 0.0 | 3.53 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.07 Other | | 0.1323 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 106 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 : 411319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411319 -390.42001 -390.42001 -251.33761 -45.182217 -45.39796 -663.43266 -390.42001 0 411400 -390.42613 -390.42613 17.451143 15.847662 16.544267 19.9615 -390.42613 0 411500 -390.4262 -390.4262 2.2094929 2.0358943 3.3602827 1.2323016 -390.4262 0 411600 -390.42621 -390.42621 -0.67975968 0.35118229 -0.24232922 -2.1481321 -390.42621 0 411700 -390.42621 -390.42621 0.71185861 0.56860912 2.3307329 -0.76376622 -390.42621 0 411800 -390.42621 -390.42621 -0.20721948 -0.12782898 -0.14361245 -0.35021701 -390.42621 0 411900 -390.42621 -390.42621 -0.025365422 -0.0074435208 -0.031298945 -0.037353801 -390.42621 0 412000 -390.42621 -390.42621 -0.010933081 -0.019473205 -0.0053517399 -0.0079742991 -390.42621 0 412100 -390.42621 -390.42621 1.0765634e-05 0.0001537728 -0.00085840508 0.00073692918 -390.42621 0 412200 -390.42621 -390.42621 -5.3122554e-07 1.0032793e-06 -1.3452943e-06 -1.2516616e-06 -390.42621 0 412300 -390.42621 -390.42621 -1.9675828e-09 5.9276845e-09 -5.4204373e-09 -6.4099956e-09 -390.42621 0 412400 -390.42621 -390.42621 -1.1389867e-08 -2.0530602e-08 -6.3793729e-09 -7.2596266e-09 -390.42621 0 412500 -390.42621 -390.42621 9.2633508e-10 1.2118923e-09 2.9800835e-09 -1.4129706e-09 -390.42621 0 412507 -390.42621 -390.42621 5.3807106e-10 2.8991204e-10 3.7153763e-10 9.527635e-10 -390.42621 0 Loop time of 1.40328 on 1 procs for 1188 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420012332 -390.426206233 -390.426206233 Force two-norm initial, final = 0.824481 1.69094e-12 Force max component initial, final = 0.789409 1.1339e-12 Final line search alpha, max atom move = 1 1.1339e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1909 | 1.1909 | 1.1909 | 0.0 | 84.87 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 2.08 Comm | 0.046061 | 0.046061 | 0.046061 | 0.0 | 3.28 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.08 Other | | 0.1358 | | | 9.67 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 76 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 : 412507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412507 -390.48638 -390.48638 -153.18167 -2.6556629 4.9246118 -461.81397 -390.48638 0 412600 -390.48907 -390.48907 1.2631672 6.0267478 -2.4472425 0.20999641 -390.48907 0 412700 -390.48909 -390.48909 -1.1363991 -1.7059839 -0.74783868 -0.95537473 -390.48909 0 412800 -390.48909 -390.48909 -0.7767694 -0.18562159 -0.44801817 -1.6966685 -390.48909 0 412900 -390.48909 -390.48909 -0.2910304 -0.15152464 -0.5241608 -0.19740577 -390.48909 0 413000 -390.48909 -390.48909 -0.15836907 -0.24409423 -0.044560472 -0.18645252 -390.48909 0 413100 -390.48909 -390.48909 -0.03673554 -0.096694181 0.0089628716 -0.02247531 -390.48909 0 413200 -390.48909 -390.48909 -0.037742948 0.0090764033 -0.078255028 -0.044050219 -390.48909 0 413300 -390.48909 -390.48909 0.0033736003 0.011229384 0.0089940549 -0.010102638 -390.48909 0 413400 -390.48909 -390.48909 0.0029439226 0.0014890892 0.0068766445 0.00046603393 -390.48909 0 413500 -390.48909 -390.48909 0.005682548 0.0062100563 0.0071963708 0.003641217 -390.48909 0 413600 -390.48909 -390.48909 1.1396025e-06 4.3298092e-06 7.81767e-06 -8.7286716e-06 -390.48909 0 413700 -390.48909 -390.48909 1.0600311e-08 -3.1159211e-08 1.2063337e-08 5.0896807e-08 -390.48909 0 413800 -390.48909 -390.48909 6.4437164e-09 3.2577564e-08 2.4633854e-08 -3.7880269e-08 -390.48909 0 413859 -390.48909 -390.48909 9.3929352e-10 1.3977932e-09 -2.079017e-09 3.4991043e-09 -390.48909 0 Loop time of 1.32459 on 1 procs for 1352 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486378286 -390.489088856 -390.489088856 Force two-norm initial, final = 0.572143 5.99667e-12 Force max component initial, final = 0.549284 4.16265e-12 Final line search alpha, max atom move = 1 4.16265e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1419 | 1.1419 | 1.1419 | 0.0 | 86.21 Neigh | 0.026608 | 0.026608 | 0.026608 | 0.0 | 2.01 Comm | 0.034006 | 0.034006 | 0.034006 | 0.0 | 2.57 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.10 Other | | 0.1205 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 62 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 : 413859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413859 -390.5384 -390.5384 -88.930607 -22.684787 44.15335 -288.26038 -390.5384 0 413900 -390.53937 -390.53937 3.4293094 10.595933 -2.5652511 2.2572467 -390.53937 0 414000 -390.53943 -390.53943 -0.45119287 -0.90356258 0.26181554 -0.71183156 -390.53943 0 414100 -390.53943 -390.53943 -0.024655765 -0.081639008 -0.078198883 0.085870596 -390.53943 0 414200 -390.53943 -390.53943 -0.045201212 -0.079129034 -0.059719499 0.0032448983 -390.53943 0 414300 -390.53943 -390.53943 0.022893315 0.033655534 0.014339542 0.020684868 -390.53943 0 414400 -390.53943 -390.53943 0.00011727324 0.00027747534 0.00011159349 -3.724911e-05 -390.53943 0 414500 -390.53943 -390.53943 2.4888166e-05 -7.690759e-06 7.7340495e-05 5.0147618e-06 -390.53943 0 414600 -390.53943 -390.53943 4.1053259e-07 4.5023425e-07 3.7092525e-07 4.1043827e-07 -390.53943 0 414694 -390.53943 -390.53943 5.2559786e-09 -9.5830147e-09 5.428074e-09 1.9922877e-08 -390.53943 0 Loop time of 1.11987 on 1 procs for 835 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53839748 -390.539427017 -390.539427017 Force two-norm initial, final = 0.361847 2.78291e-11 Force max component initial, final = 0.342786 2.36947e-11 Final line search alpha, max atom move = 1 2.36947e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96599 | 0.96599 | 0.96599 | 0.0 | 86.26 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 1.91 Comm | 0.034005 | 0.034005 | 0.034005 | 0.0 | 3.04 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.09748 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 52 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 : 414694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414694 -390.5737 -390.5737 -18.420252 -1.9768394 74.877646 -128.16156 -390.5737 0 414700 -390.57383 -390.57383 -19.090304 -28.090606 12.433176 -41.613483 -390.57383 0 414800 -390.57389 -390.57389 0.5457752 0.51939482 0.26001822 0.85791255 -390.57389 0 414900 -390.57389 -390.57389 0.10082977 0.083562703 0.33220628 -0.11327966 -390.57389 0 415000 -390.57389 -390.57389 0.08381199 0.18525606 0.23380419 -0.16762428 -390.57389 0 415100 -390.57389 -390.57389 -0.0046308715 -0.015387616 -0.0035948397 0.0050898412 -390.57389 0 415200 -390.57389 -390.57389 -0.05027684 -0.068705474 -0.063839072 -0.018285974 -390.57389 0 415300 -390.57389 -390.57389 -0.00027003408 0.0013442968 -0.0026941328 0.00053973372 -390.57389 0 415400 -390.57389 -390.57389 3.6050778e-05 3.5655645e-05 3.6045093e-05 3.6451597e-05 -390.57389 0 415495 -390.57389 -390.57389 -5.928595e-09 -6.752692e-10 -6.2054429e-09 -1.0905073e-08 -390.57389 0 Loop time of 0.863389 on 1 procs for 801 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573700265 -390.573888521 -390.573888521 Force two-norm initial, final = 0.181033 3.51756e-11 Force max component initial, final = 0.152386 1.29678e-11 Final line search alpha, max atom move = 1 1.29678e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76058 | 0.76058 | 0.76058 | 0.0 | 88.09 Neigh | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.58 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 2.25 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.10 Other | | 0.06005 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 415495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415495 -390.59188 -390.59188 37.236181 21.47145 90.468355 -0.2312613 -390.59188 0 415500 -390.59189 -390.59189 34.636566 39.116774 60.197127 4.595795 -390.59189 0 415600 -390.59189 -390.59189 -0.0010101423 -0.001660461 -0.0015556149 0.0001856488 -390.59189 0 415700 -390.59189 -390.59189 -0.00015296982 -0.00013489263 -0.00019065606 -0.00013336077 -390.59189 0 415800 -390.59189 -390.59189 -7.6396745e-07 -3.9095428e-07 -1.0934934e-06 -8.0745469e-07 -390.59189 0 415878 -390.59189 -390.59189 1.8700761e-06 1.6009269e-06 2.1256463e-06 1.8836551e-06 -390.59189 0 Loop time of 0.367073 on 1 procs for 383 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.591876727 -390.591891796 -390.591891796 Force two-norm initial, final = 0.111205 3.88189e-09 Force max component initial, final = 0.107565 2.52721e-09 Final line search alpha, max atom move = 1 2.52721e-09 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32145 | 0.32145 | 0.32145 | 0.0 | 87.57 Neigh | 0.0031192 | 0.0031192 | 0.0031192 | 0.0 | 0.85 Comm | 0.0097749 | 0.0097749 | 0.0097749 | 0.0 | 2.66 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.11 Other | | 0.03225 | | | 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 415878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415878 -390.59253 -390.59253 55.476648 -12.170617 92.191575 86.408985 -390.59253 0 415900 -390.59273 -390.59273 17.402638 16.319761 -2.416317 38.304469 -390.59273 0 416000 -390.59274 -390.59274 -0.43076046 -0.68363109 -0.32778189 -0.2808684 -390.59274 0 416100 -390.59274 -390.59274 0.087604368 0.020686935 0.11000282 0.13212335 -390.59274 0 416200 -390.59274 -390.59274 0.044127564 0.02673329 0.065387212 0.040262192 -390.59274 0 416300 -390.59274 -390.59274 -0.00034716996 0.00299703 0.024054434 -0.028092974 -390.59274 0 416308 -390.59274 -390.59274 -0.00090611494 -0.0017182185 -0.0042558412 0.0032557148 -390.59274 0 Loop time of 0.381872 on 1 procs for 430 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592528309 -390.592741276 -390.592741276 Force two-norm initial, final = 0.158729 1.51532e-05 Force max component initial, final = 0.109619 5.06019e-06 Final line search alpha, max atom move = 1 5.06019e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33302 | 0.33302 | 0.33302 | 0.0 | 87.21 Neigh | 0.0056472 | 0.0056472 | 0.0056472 | 0.0 | 1.48 Comm | 0.010431 | 0.010431 | 0.010431 | 0.0 | 2.73 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.11 Other | | 0.03227 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 416308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416308 -390.57452 -390.57452 81.803797 -28.414673 91.370344 182.45572 -390.57452 0 416400 -390.5752 -390.5752 -0.9037814 -0.99352576 -0.76761707 -0.95020136 -390.5752 0 416500 -390.5752 -390.5752 -0.29745907 0.021700812 -0.35233833 -0.5617397 -390.5752 0 416600 -390.5752 -390.5752 -0.035704697 -0.018905927 -0.046299974 -0.04190819 -390.5752 0 416700 -390.5752 -390.5752 -0.12586945 -0.23402516 -0.084711986 -0.058871222 -390.5752 0 416800 -390.5752 -390.5752 -0.0025383461 -0.0092453515 0.0051812602 -0.003550947 -390.5752 0 416900 -390.5752 -390.5752 -0.00010396925 -0.00010976023 -7.5888699e-05 -0.00012625883 -390.5752 0 416983 -390.5752 -390.5752 5.0173232e-05 -2.7499788e-05 5.7493795e-05 0.00012052569 -390.5752 0 Loop time of 0.790477 on 1 procs for 675 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574516423 -390.575200545 -390.575200545 Force two-norm initial, final = 0.258885 1.76031e-07 Force max component initial, final = 0.216963 1.43316e-07 Final line search alpha, max atom move = 1 1.43316e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70734 | 0.70734 | 0.70734 | 0.0 | 89.48 Neigh | 0.012969 | 0.012969 | 0.012969 | 0.0 | 1.64 Comm | 0.016967 | 0.016967 | 0.016967 | 0.0 | 2.15 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.09 Other | | 0.05242 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 416983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416983 -390.53981 -390.53981 141.83376 33.566137 77.932 314.00314 -390.53981 0 417000 -390.54137 -390.54137 9.4689321 17.172443 10.01051 1.223843 -390.54137 0 417100 -390.54159 -390.54159 -9.0947848 -22.045711 -2.3336494 -2.9049942 -390.54159 0 417200 -390.54159 -390.54159 -1.1686658 -0.87746131 -1.7282773 -0.90025878 -390.54159 0 417300 -390.54159 -390.54159 -1.134159 -0.56022469 -2.093543 -0.74870937 -390.54159 0 417400 -390.54159 -390.54159 0.039684745 0.058412026 0.029667785 0.030974424 -390.54159 0 417500 -390.54159 -390.54159 -0.00070011273 -0.021115468 0.0069951658 0.012019964 -390.54159 0 417600 -390.54159 -390.54159 -0.00019292415 0.00033470786 -0.00047314318 -0.00044033714 -390.54159 0 417700 -390.54159 -390.54159 -1.9260702e-05 -1.9846264e-05 -1.7346971e-05 -2.058887e-05 -390.54159 0 417743 -390.54159 -390.54159 1.2077029e-05 1.1228076e-05 1.750531e-06 2.3252479e-05 -390.54159 0 Loop time of 0.786668 on 1 procs for 760 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539811468 -390.54159247 -390.54159247 Force two-norm initial, final = 0.406773 3.36745e-08 Force max component initial, final = 0.373435 2.76521e-08 Final line search alpha, max atom move = 1 2.76521e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 82.38 Neigh | 0.038666 | 0.038666 | 0.038666 | 0.0 | 4.92 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 2.73 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.07761 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417743 -390.5104 -390.5104 73.162243 31.025773 -24.75759 213.21855 -390.5104 0 417800 -390.5109 -390.5109 -2.457517 -2.927019 3.8605865 -8.3061184 -390.5109 0 417900 -390.51092 -390.51092 -1.0407649 -0.6760585 -0.73689627 -1.70934 -390.51092 0 418000 -390.51092 -390.51092 -0.45566427 -0.18370419 -0.68805751 -0.49523112 -390.51092 0 418100 -390.51092 -390.51092 0.0019855359 0.0017905791 0.001025446 0.0031405824 -390.51092 0 418200 -390.51092 -390.51092 -0.0022625586 -0.003019089 -0.0017275932 -0.0020409936 -390.51092 0 418242 -390.51092 -390.51092 -0.00086860493 -0.0019958347 -0.0040698718 0.0034598918 -390.51092 0 Loop time of 0.555153 on 1 procs for 499 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51039689 -390.510917186 -390.510917186 Force two-norm initial, final = 0.265735 6.86416e-06 Force max component initial, final = 0.253633 4.8422e-06 Final line search alpha, max atom move = 1 4.8422e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47974 | 0.47974 | 0.47974 | 0.0 | 86.42 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 3.82 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 2.45 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.11 Other | | 0.03987 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 49 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 : 418242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418242 -390.46632 -390.46632 267.04787 124.52875 93.024021 583.59085 -390.46632 0 418300 -390.47178 -390.47178 -76.952676 -55.234624 -65.045901 -110.5775 -390.47178 0 418400 -390.47196 -390.47196 -6.4635771 -13.019465 -1.4847714 -4.8864949 -390.47196 0 418500 -390.47197 -390.47197 -0.46293893 -0.43770951 -0.25063699 -0.7004703 -390.47197 0 418600 -390.47197 -390.47197 0.018024153 0.02751307 0.023834353 0.0027250369 -390.47197 0 418700 -390.47197 -390.47197 0.03130218 0.26412145 -0.14693833 -0.023276581 -390.47197 0 418800 -390.47197 -390.47197 0.018299664 0.023025363 0.014975762 0.016897868 -390.47197 0 418900 -390.47197 -390.47197 0.00013344477 0.00043228572 4.3120125e-06 -3.626343e-05 -390.47197 0 419000 -390.47197 -390.47197 -2.6127511e-06 2.4095066e-06 2.7116653e-06 -1.2959425e-05 -390.47197 0 419100 -390.47197 -390.47197 5.2515457e-09 8.726247e-09 5.523252e-09 1.5051381e-09 -390.47197 0 419200 -390.47197 -390.47197 -8.5151703e-10 -5.8189778e-10 2.5744455e-09 -4.5470988e-09 -390.47197 0 419227 -390.47197 -390.47197 -8.9151414e-10 -1.9613326e-09 1.9446294e-09 -2.6578392e-09 -390.47197 0 Loop time of 1.05782 on 1 procs for 985 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466323313 -390.471968856 -390.471968856 Force two-norm initial, final = 0.749859 5.03361e-12 Force max component initial, final = 0.694281 3.16178e-12 Final line search alpha, max atom move = 1 3.16178e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87784 | 0.87784 | 0.87784 | 0.0 | 82.99 Neigh | 0.046376 | 0.046376 | 0.046376 | 0.0 | 4.38 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 2.47 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.09 Other | | 0.1063 | | | 10.05 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419227 -390.43713 -390.43713 295.04476 180.03208 63.761376 641.34081 -390.43713 0 419300 -390.44371 -390.44371 21.173151 3.0539222 37.165657 23.299875 -390.44371 0 419400 -390.44381 -390.44381 -0.24934497 -0.85782669 0.11161478 -0.0018229993 -390.44381 0 419500 -390.44381 -390.44381 -0.46771751 -0.74908318 -0.35343843 -0.30063091 -390.44381 0 419600 -390.44381 -390.44381 0.02305612 -0.13896122 0.11975465 0.088374929 -390.44381 0 419700 -390.44381 -390.44381 -0.022951938 -0.007067963 -0.053889553 -0.0078982964 -390.44381 0 419800 -390.44381 -390.44381 -0.001091832 -0.0013578219 -0.0021652117 0.00024753762 -390.44381 0 419900 -390.44381 -390.44381 -0.00055800758 -0.00090940762 -0.00012372415 -0.00064089096 -390.44381 0 420000 -390.44381 -390.44381 -2.511565e-05 1.3928627e-05 -1.0916305e-05 -7.8359272e-05 -390.44381 0 420100 -390.44381 -390.44381 -1.4374935e-09 6.0250927e-09 -4.8039821e-09 -5.5335911e-09 -390.44381 0 420200 -390.44381 -390.44381 8.0575609e-10 1.9190587e-09 -4.5144165e-10 9.4965124e-10 -390.44381 0 420202 -390.44381 -390.44381 -3.0859089e-09 -1.5771721e-09 -2.4252347e-09 -5.2553198e-09 -390.44381 0 Loop time of 1.06967 on 1 procs for 975 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437132492 -390.443812939 -390.443812939 Force two-norm initial, final = 0.828234 7.21344e-12 Force max component initial, final = 0.763332 6.25468e-12 Final line search alpha, max atom move = 1 6.25468e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92041 | 0.92041 | 0.92041 | 0.0 | 86.05 Neigh | 0.027567 | 0.027567 | 0.027567 | 0.0 | 2.58 Comm | 0.041437 | 0.041437 | 0.041437 | 0.0 | 3.87 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.10 Other | | 0.07903 | | | 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: 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 = 72 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 : 420202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420202 -390.41894 -390.41894 133.64512 54.349886 17.09281 329.49265 -390.41894 0 420300 -390.42035 -390.42035 -2.201926 -1.3471413 -2.7821414 -2.4764952 -390.42035 0 420400 -390.42036 -390.42036 0.47145682 0.42840025 0.54242248 0.44354773 -390.42036 0 420500 -390.42036 -390.42036 0.030237903 -0.018950237 0.042810225 0.066853721 -390.42036 0 420600 -390.42036 -390.42036 0.010285199 0.0079006303 0.010146759 0.012808208 -390.42036 0 420700 -390.42036 -390.42036 -0.0045414827 -0.004266064 -0.0033254575 -0.0060329266 -390.42036 0 420800 -390.42036 -390.42036 0.00027567305 0.00020197524 0.00027515868 0.00034988522 -390.42036 0 420900 -390.42036 -390.42036 -2.9141535e-05 -2.3013209e-05 -2.6329901e-05 -3.8081494e-05 -390.42036 0 421000 -390.42036 -390.42036 -3.3979319e-07 -3.616109e-07 -4.6652558e-07 -1.912431e-07 -390.42036 0 421082 -390.42036 -390.42036 5.6860719e-09 4.8238343e-09 1.0448079e-08 1.786302e-09 -390.42036 0 Loop time of 0.888367 on 1 procs for 880 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418936158 -390.420357458 -390.420357458 Force two-norm initial, final = 0.414265 1.4456e-11 Force max component initial, final = 0.392363 1.24448e-11 Final line search alpha, max atom move = 1 1.24448e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7792 | 0.7792 | 0.7792 | 0.0 | 87.71 Neigh | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.35 Comm | 0.021877 | 0.021877 | 0.021877 | 0.0 | 2.46 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.09 Other | | 0.06539 | | | 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: 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 = 54 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 : 421082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421082 -390.39107 -390.39107 20.268749 -55.108545 -6.7489364 122.66373 -390.39107 0 421100 -390.39123 -390.39123 11.800264 4.3903622 2.303796 28.706633 -390.39123 0 421200 -390.39125 -390.39125 -0.22589554 -0.40038198 -0.32060997 0.043305331 -390.39125 0 421300 -390.39125 -390.39125 0.015104628 0.019692721 0.012248009 0.013373155 -390.39125 0 421400 -390.39125 -390.39125 0.0039703645 0.0038046446 0.0041525336 0.0039539154 -390.39125 0 421500 -390.39125 -390.39125 0.00029154274 0.00090552525 -0.0016176043 0.0015867072 -390.39125 0 421600 -390.39125 -390.39125 1.6680398e-08 -1.1188105e-07 1.6333285e-07 -1.4106079e-09 -390.39125 0 421700 -390.39125 -390.39125 9.4795591e-09 2.4767774e-08 -1.1027045e-08 1.4697948e-08 -390.39125 0 421800 -390.39125 -390.39125 3.7193821e-09 8.1099661e-09 2.2702639e-09 7.7791636e-10 -390.39125 0 421853 -390.39125 -390.39125 -8.5773566e-10 -3.8794779e-09 3.4156965e-10 9.6470124e-10 -390.39125 0 Loop time of 0.956952 on 1 procs for 771 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39107094 -390.391248053 -390.391248053 Force two-norm initial, final = 0.165258 5.99255e-12 Force max component initial, final = 0.146096 4.62106e-12 Final line search alpha, max atom move = 1 4.62106e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82614 | 0.82614 | 0.82614 | 0.0 | 86.33 Neigh | 0.030346 | 0.030346 | 0.030346 | 0.0 | 3.17 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 3.81 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.09 Other | | 0.06297 | | | 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: 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 = 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 : 421853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421853 -390.35696 -390.35696 -7.7892128 -88.433245 -4.6244824 69.690089 -390.35696 0 421900 -390.357 -390.357 -0.018511721 -0.61802458 0.27744834 0.28504107 -390.357 0 422000 -390.357 -390.357 -0.58576798 -1.015058 -0.64232282 -0.099923138 -390.357 0 422100 -390.357 -390.357 -0.80833234 -0.78401451 -0.25919143 -1.3817911 -390.357 0 422200 -390.357 -390.357 -0.59228232 -1.887521 -0.21775431 0.32842829 -390.357 0 422300 -390.357 -390.357 -0.056312994 -0.066501628 -0.064570722 -0.037866632 -390.357 0 422400 -390.357 -390.357 0.022328668 -0.037550461 0.099833005 0.004703459 -390.357 0 422500 -390.357 -390.357 6.4169922e-05 -0.0046078771 0.0042531792 0.00054720772 -390.357 0 422600 -390.357 -390.357 -0.0019139147 -0.0016098201 -0.0013621048 -0.0027698191 -390.357 0 422700 -390.357 -390.357 2.7509484e-07 3.3077599e-07 2.6536387e-07 2.2914466e-07 -390.357 0 422800 -390.357 -390.357 1.5333039e-09 -1.1086832e-09 2.1033643e-09 3.6052308e-09 -390.357 0 422900 -390.357 -390.357 -4.9783553e-10 -5.8337123e-10 -8.1621659e-10 -9.3918774e-11 -390.357 0 422990 -390.357 -390.357 -1.0926929e-10 5.9064775e-10 -1.2004874e-10 -7.9840689e-10 -390.357 0 Loop time of 1.20038 on 1 procs for 1137 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35696233 -390.357002681 -390.357002681 Force two-norm initial, final = 0.135023 2.22853e-12 Force max component initial, final = 0.105329 9.50855e-13 Final line search alpha, max atom move = 1 9.50855e-13 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 89.42 Neigh | 0.0074525 | 0.0074525 | 0.0074525 | 0.0 | 0.62 Comm | 0.028039 | 0.028039 | 0.028039 | 0.0 | 2.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.10 Other | | 0.09 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 422990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422990 -390.32242 -390.32242 8.4400664 -74.907518 11.50953 88.718188 -390.32242 0 423000 -390.32245 -390.32245 -13.320316 -8.5510608 7.6271731 -39.037061 -390.32245 0 423100 -390.32246 -390.32246 1.1057671 -0.1143432 2.0186823 1.4129621 -390.32246 0 423200 -390.32246 -390.32246 0.58041345 0.49962249 1.073215 0.16840285 -390.32246 0 423300 -390.32247 -390.32247 0.53306936 0.018582981 1.0734023 0.50722285 -390.32247 0 423400 -390.32247 -390.32247 0.24374 0.37592706 -0.22790796 0.58320091 -390.32247 0 423500 -390.32247 -390.32247 0.13033194 0.25157334 0.091534646 0.047887845 -390.32247 0 423600 -390.32247 -390.32247 0.075836725 0.037471362 0.067084555 0.12295426 -390.32247 0 423700 -390.32247 -390.32247 0.003272499 -0.03269946 0.11496086 -0.072443907 -390.32247 0 423800 -390.32247 -390.32247 -0.00079373205 5.4110917e-05 -0.0019636524 -0.00047165468 -390.32247 0 423900 -390.32247 -390.32247 -0.00062790134 -0.00052389415 -0.00068297199 -0.00067683788 -390.32247 0 424000 -390.32247 -390.32247 -7.9038624e-05 -0.00015343089 6.2599151e-05 -0.00014628413 -390.32247 0 424100 -390.32247 -390.32247 -2.8814616e-07 -9.7563282e-06 9.9284279e-06 -1.0365382e-06 -390.32247 0 424200 -390.32247 -390.32247 -6.6624512e-09 -7.0370087e-09 -6.2223793e-09 -6.7279657e-09 -390.32247 0 424253 -390.32247 -390.32247 -9.3339353e-10 -4.1764678e-10 -1.9959381e-09 -3.8659574e-10 -390.32247 0 Loop time of 1.27831 on 1 procs for 1263 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322422925 -390.322465874 -390.322465874 Force two-norm initial, final = 0.139471 3.36936e-12 Force max component initial, final = 0.105668 2.37724e-12 Final line search alpha, max atom move = 1 2.37724e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1153 | 1.1153 | 1.1153 | 0.0 | 87.25 Neigh | 0.0049145 | 0.0049145 | 0.0049145 | 0.0 | 0.38 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 2.38 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.10 Other | | 0.1262 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 424253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424253 -390.29345 -390.29345 40.26877 -31.953839 19.810466 132.94968 -390.29345 0 424300 -390.29352 -390.29352 -1.5362437 2.1349971 -2.3212307 -4.4224976 -390.29352 0 424400 -390.29353 -390.29353 0.43807804 0.35082131 0.3763477 0.58706511 -390.29353 0 424500 -390.29353 -390.29353 -0.039649585 -0.0077035217 -0.060416523 -0.050828711 -390.29353 0 424600 -390.29353 -390.29353 0.040201297 0.022153335 0.045070484 0.053380073 -390.29353 0 424700 -390.29353 -390.29353 0.0015032039 0.0016259929 0.0016597402 0.0012238786 -390.29353 0 424800 -390.29353 -390.29353 -5.6101072e-06 4.334169e-05 -0.00015299668 9.2824666e-05 -390.29353 0 424900 -390.29353 -390.29353 -2.6323654e-06 -2.9881843e-06 -2.7423825e-06 -2.1665292e-06 -390.29353 0 424951 -390.29353 -390.29353 -4.2213571e-08 -1.6944406e-07 -2.1659728e-08 6.4463075e-08 -390.29353 0 Loop time of 1.13517 on 1 procs for 698 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293445567 -390.293529581 -390.293529581 Force two-norm initial, final = 0.165364 8.72904e-10 Force max component initial, final = 0.158351 2.48147e-10 Final line search alpha, max atom move = 1 2.48147e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96484 | 0.96484 | 0.96484 | 0.0 | 85.00 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 1.62 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 1.69 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.1319 | | | 11.62 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 46 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 : 424951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424951 -390.27497 -390.27497 79.645354 34.403439 22.884564 181.64806 -390.27497 0 425000 -390.27512 -390.27512 -2.0840983 -5.5261758 -0.96540766 0.23928844 -390.27512 0 425100 -390.27514 -390.27514 0.27721394 -0.07082309 -0.14862618 1.0510911 -390.27514 0 425200 -390.27514 -390.27514 0.05651284 -0.15432124 0.58166194 -0.25780218 -390.27514 0 425300 -390.27514 -390.27514 0.011983909 0.028614969 0.071339722 -0.064002963 -390.27514 0 425400 -390.27514 -390.27514 -0.021514443 -0.0080527358 -0.023333037 -0.033157557 -390.27514 0 425500 -390.27514 -390.27514 -0.0036160192 -0.0052600732 -0.0046600845 -0.00092790007 -390.27514 0 425600 -390.27514 -390.27514 -0.00039865965 0.00080988818 -0.00054402089 -0.0014618462 -390.27514 0 425664 -390.27514 -390.27514 -0.00010184353 -7.5165091e-05 -0.00020907385 -2.1291641e-05 -390.27514 0 Loop time of 0.930035 on 1 procs for 713 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.274974964 -390.275136336 -390.275136336 Force two-norm initial, final = 0.222996 3.4568e-07 Force max component initial, final = 0.216366 2.49075e-07 Final line search alpha, max atom move = 1 2.49075e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81305 | 0.81305 | 0.81305 | 0.0 | 87.42 Neigh | 0.020197 | 0.020197 | 0.020197 | 0.0 | 2.17 Comm | 0.020168 | 0.020168 | 0.020168 | 0.0 | 2.17 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07567 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 425664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425664 -390.26964 -390.26964 111.48684 97.156161 24.59086 212.71349 -390.26964 0 425700 -390.26985 -390.26985 -6.4588769 -12.498441 -12.1249 5.2467102 -390.26985 0 425800 -390.26987 -390.26987 1.3877714 0.48097041 1.4421972 2.2401466 -390.26987 0 425900 -390.26987 -390.26987 -0.04327755 -0.049765303 -0.031166914 -0.048900432 -390.26987 0 426000 -390.26987 -390.26987 -0.015999173 0.0093535907 -0.043295375 -0.014055735 -390.26987 0 426100 -390.26987 -390.26987 0.0053514184 0.007724648 -0.0023011902 0.010630798 -390.26987 0 426200 -390.26987 -390.26987 -0.00033498591 -0.00011140444 -0.00023070198 -0.0006628513 -390.26987 0 426300 -390.26987 -390.26987 1.8556372e-05 -2.6212811e-05 -7.2069644e-05 0.00015395157 -390.26987 0 426400 -390.26987 -390.26987 -5.2539715e-08 3.8438371e-07 -1.4847179e-07 -3.9353105e-07 -390.26987 0 426500 -390.26987 -390.26987 5.404424e-09 2.0777648e-08 -2.4837681e-08 2.0273305e-08 -390.26987 0 426600 -390.26987 -390.26987 1.667404e-09 2.6249632e-09 1.8429543e-09 5.3429445e-10 -390.26987 0 426646 -390.26987 -390.26987 3.1700912e-10 8.9898239e-11 1.8962283e-10 6.715063e-10 -390.26987 0 Loop time of 1.18596 on 1 procs for 982 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269642091 -390.269872895 -390.269872895 Force two-norm initial, final = 0.281289 1.09265e-12 Force max component initial, final = 0.253397 7.99936e-13 Final line search alpha, max atom move = 1 7.99936e-13 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98179 | 0.98179 | 0.98179 | 0.0 | 82.78 Neigh | 0.034358 | 0.034358 | 0.034358 | 0.0 | 2.90 Comm | 0.027363 | 0.027363 | 0.027363 | 0.0 | 2.31 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.09 Other | | 0.1412 | | | 11.90 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 426646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426646 -390.2767 -390.2767 117.58813 122.40909 28.228331 202.12697 -390.2767 0 426700 -390.27689 -390.27689 4.9604298 2.970074 27.719514 -15.808299 -390.27689 0 426800 -390.2769 -390.2769 1.760959 0.041766446 3.3916184 1.8494922 -390.2769 0 426900 -390.2769 -390.2769 0.70583397 0.17654584 1.1275906 0.81336549 -390.2769 0 427000 -390.2769 -390.2769 -0.2478549 -0.12043409 0.40759644 -1.0307271 -390.2769 0 427100 -390.2769 -390.2769 -0.008968772 0.0061938018 -0.032815681 -0.00028443678 -390.2769 0 427200 -390.2769 -390.2769 -0.027498898 -0.015306652 -0.049446471 -0.017743572 -390.2769 0 427300 -390.2769 -390.2769 -0.0016944505 -0.0020153253 -0.0017972964 -0.0012707299 -390.2769 0 427334 -390.2769 -390.2769 -0.0010154738 0.0012527263 -0.0037750211 -0.00052412656 -390.2769 0 Loop time of 0.992765 on 1 procs for 688 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276696954 -390.276903469 -390.276903469 Force two-norm initial, final = 0.284521 5.51585e-06 Force max component initial, final = 0.240825 4.49891e-06 Final line search alpha, max atom move = 1 4.49891e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83812 | 0.83812 | 0.83812 | 0.0 | 84.42 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 1.85 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 3.88 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.013045 | 0.013045 | 0.013045 | 0.0 | 1.31 Other | | 0.08456 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 47 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 : 427334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427334 -390.29221 -390.29221 107.18516 116.32113 36.401771 168.83257 -390.29221 0 427400 -390.29233 -390.29233 1.9630884 2.4124248 1.2247167 2.2521238 -390.29233 0 427500 -390.29234 -390.29234 0.2772515 0.2231141 0.53616664 0.072473747 -390.29234 0 427600 -390.29234 -390.29234 0.17500062 0.016524799 0.22819597 0.28028109 -390.29234 0 427700 -390.29234 -390.29234 0.42144284 0.25112438 -0.13163459 1.1448387 -390.29234 0 427800 -390.29234 -390.29234 0.0078776293 0.0087336622 0.015032484 -0.00013325789 -390.29234 0 427900 -390.29234 -390.29234 0.00021280894 0.00037005669 0.00052787796 -0.00025950782 -390.29234 0 428000 -390.29234 -390.29234 0.0017372226 0.0014856918 0.0025701023 0.0011558738 -390.29234 0 428100 -390.29234 -390.29234 4.7830436e-08 1.3180329e-06 8.9684468e-07 -2.0713863e-06 -390.29234 0 428164 -390.29234 -390.29234 -1.9489827e-09 7.4008213e-09 -8.8129134e-09 -4.434856e-09 -390.29234 0 Loop time of 1.14864 on 1 procs for 830 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292205296 -390.292340728 -390.292340728 Force two-norm initial, final = 0.248837 5.87519e-11 Force max component initial, final = 0.20119 1.05041e-11 Final line search alpha, max atom move = 1 1.05041e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.014 | 1.014 | 1.014 | 0.0 | 88.28 Neigh | 0.028951 | 0.028951 | 0.028951 | 0.0 | 2.52 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 1.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.08 Other | | 0.08228 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 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 : 428164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428164 -390.31073 -390.31073 87.886115 94.547413 51.625624 117.48531 -390.31073 0 428200 -390.31078 -390.31078 6.3513983 4.0072035 4.9553757 10.091616 -390.31078 0 428300 -390.31079 -390.31079 -0.51960165 -0.61116391 -0.82305181 -0.12458922 -390.31079 0 428400 -390.31079 -390.31079 -0.11686672 -0.1412316 -0.024205164 -0.1851634 -390.31079 0 428500 -390.31079 -390.31079 -0.22128908 -0.047641425 -0.30940545 -0.30682036 -390.31079 0 428600 -390.31079 -390.31079 -0.046726295 -0.0046994217 -0.038151946 -0.097327517 -390.31079 0 428700 -390.31079 -390.31079 -0.032021006 -0.0196925 -0.023898947 -0.052471571 -390.31079 0 428800 -390.31079 -390.31079 -0.018471694 -0.024604851 -0.0094953923 -0.021314838 -390.31079 0 428900 -390.31079 -390.31079 -0.024844899 -0.0023123196 -0.051037612 -0.021184766 -390.31079 0 429000 -390.31079 -390.31079 -0.0014473284 -0.00062408268 -0.0018421309 -0.0018757715 -390.31079 0 429072 -390.31079 -390.31079 -0.00087920043 0.0025194806 -0.0051466671 -1.0414804e-05 -390.31079 0 Loop time of 0.842152 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310730183 -390.310791712 -390.310791712 Force two-norm initial, final = 0.190555 7.06682e-06 Force max component initial, final = 0.140023 6.13479e-06 Final line search alpha, max atom move = 1 6.13479e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74019 | 0.74019 | 0.74019 | 0.0 | 87.89 Neigh | 0.0098999 | 0.0098999 | 0.0098999 | 0.0 | 1.18 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 2.74 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.06782 | | | 8.05 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 429072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429072 -390.32713 -390.32713 41.743262 49.46952 53.408528 22.351738 -390.32713 0 429100 -390.32718 -390.32718 0.31372067 0.37507587 0.24641389 0.31967227 -390.32718 0 429200 -390.32718 -390.32718 0.30062925 0.42416698 0.2342621 0.24345866 -390.32718 0 429300 -390.32718 -390.32718 0.11512919 0.10836965 0.10805865 0.12895927 -390.32718 0 429400 -390.32718 -390.32718 0.11240179 0.058813031 0.14795288 0.13043946 -390.32718 0 429500 -390.32718 -390.32718 -0.0061948569 -0.020402058 -0.0072316503 0.0090491376 -390.32718 0 429546 -390.32718 -390.32718 0.0034548935 0.0040479322 0.0079979143 -0.001681166 -390.32718 0 Loop time of 0.440889 on 1 procs for 474 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 = -390.327125203 -390.327182462 -390.327182462 Force two-norm initial, final = 0.0950324 1.09144e-05 Force max component initial, final = 0.0636616 9.53341e-06 Final line search alpha, max atom move = 1 9.53341e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3877 | 0.3877 | 0.3877 | 0.0 | 87.93 Neigh | 0.0043335 | 0.0043335 | 0.0043335 | 0.0 | 0.98 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.74 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.03624 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 429546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429546 -390.33905 -390.33905 -52.183631 -33.932202 30.79754 -153.41623 -390.33905 0 429600 -390.33974 -390.33974 -36.249848 -48.299474 -24.224872 -36.225197 -390.33974 0 429700 -390.33977 -390.33977 -0.29195869 -0.46617624 -2.2371605 1.8274606 -390.33977 0 429800 -390.33977 -390.33977 -0.1299937 -0.60073979 -0.01309884 0.22385752 -390.33977 0 429900 -390.33977 -390.33977 0.60852141 0.777757 0.57277987 0.47502734 -390.33977 0 430000 -390.33977 -390.33977 -0.080369666 -0.14298551 -0.060157186 -0.037966299 -390.33977 0 430100 -390.33977 -390.33977 -0.02371825 -0.050877732 -0.02066985 0.00039283087 -390.33977 0 430200 -390.33977 -390.33977 -0.0053991883 -0.01177418 -0.0013167295 -0.003106655 -390.33977 0 430300 -390.33977 -390.33977 0.006001777 0.028324139 -0.017001526 0.0066827184 -390.33977 0 430400 -390.33977 -390.33977 0.00010726131 0.00025189225 -0.00037075975 0.00044065144 -390.33977 0 430500 -390.33977 -390.33977 0.00015098689 0.00017088724 4.7240447e-05 0.00023483299 -390.33977 0 430600 -390.33977 -390.33977 4.3945922e-06 1.7967991e-05 -1.1769723e-05 6.9855083e-06 -390.33977 0 430700 -390.33977 -390.33977 -1.7136441e-07 -1.9272696e-07 -1.1665797e-07 -2.0470831e-07 -390.33977 0 430800 -390.33977 -390.33977 -8.2129071e-10 -3.942241e-09 1.1388829e-10 1.3644805e-09 -390.33977 0 430869 -390.33977 -390.33977 1.3600495e-09 1.6255065e-09 3.2411938e-09 -7.8655193e-10 -390.33977 0 Loop time of 2.61697 on 1 procs for 1323 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339048979 -390.3397704 -390.3397704 Force two-norm initial, final = 0.204663 5.36781e-12 Force max component initial, final = 0.182876 3.86265e-12 Final line search alpha, max atom move = 1 3.86265e-12 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3198 | 2.3198 | 2.3198 | 0.0 | 88.65 Neigh | 0.062126 | 0.062126 | 0.062126 | 0.0 | 2.37 Comm | 0.036227 | 0.036227 | 0.036227 | 0.0 | 1.38 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.06 Other | | 0.197 | | | 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: 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 = 70 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 : 430869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430869 -390.35175 -390.35175 -229.6719 -181.64437 -22.524756 -484.84656 -390.35175 0 430900 -390.35733 -390.35733 -80.765807 -107.15098 -176.46225 41.315812 -390.35733 0 431000 -390.35809 -390.35809 42.636153 33.178157 71.677484 23.052817 -390.35809 0 431100 -390.35812 -390.35812 -0.96544693 -1.0893265 -0.74215657 -1.0648577 -390.35812 0 431200 -390.35813 -390.35813 0.21012396 0.10635881 0.056599567 0.46741349 -390.35813 0 431300 -390.35813 -390.35813 0.024833949 0.082037329 -0.039411993 0.031876512 -390.35813 0 431400 -390.35813 -390.35813 0.0022645169 0.00068048548 0.001255553 0.0048575121 -390.35813 0 431471 -390.35813 -390.35813 -0.0013053015 -0.00046639953 0.00036865739 -0.0038181622 -390.35813 0 Loop time of 1.31811 on 1 procs for 602 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351751871 -390.358125931 -390.358125931 Force two-norm initial, final = 0.641268 6.2367e-06 Force max component initial, final = 0.577861 4.55095e-06 Final line search alpha, max atom move = 1 4.55095e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 80.45 Neigh | 0.099956 | 0.099956 | 0.099956 | 0.0 | 7.58 Comm | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1137 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 86 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 : 431471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431471 -390.38722 -390.38722 -316.90817 -209.01676 -90.445198 -651.26256 -390.38722 0 431500 -390.39471 -390.39471 -10.033997 -26.069483 -13.338116 9.3056083 -390.39471 0 431600 -390.39586 -390.39586 9.3806344 15.854672 -1.636181 13.923413 -390.39586 0 431700 -390.3959 -390.3959 -1.0965731 -1.0805055 -1.0845316 -1.124682 -390.3959 0 431800 -390.3959 -390.3959 0.056882279 0.026256714 -0.002236961 0.14662708 -390.3959 0 431900 -390.3959 -390.3959 -0.032829201 -0.074199762 0.0017565257 -0.026044367 -390.3959 0 432000 -390.3959 -390.3959 -9.0369294e-06 -4.8947094e-06 -1.3486609e-05 -8.7294698e-06 -390.3959 0 432100 -390.3959 -390.3959 -1.8874403e-07 2.552207e-07 -1.820977e-07 -6.3935508e-07 -390.3959 0 432128 -390.3959 -390.3959 -4.4897676e-07 -1.0260126e-06 -3.8423625e-07 6.3318604e-08 -390.3959 0 Loop time of 0.93457 on 1 procs for 657 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387223073 -390.395904643 -390.395904643 Force two-norm initial, final = 0.85097 1.32763e-09 Force max component initial, final = 0.775654 1.22111e-09 Final line search alpha, max atom move = 1 1.22111e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78512 | 0.78512 | 0.78512 | 0.0 | 84.01 Neigh | 0.058691 | 0.058691 | 0.058691 | 0.0 | 6.28 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 3.79 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.07 Other | | 0.05448 | | | 5.83 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 110 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 : 432128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432128 -390.43533 -390.43533 -239.59603 -85.25471 -127.86404 -505.66934 -390.43533 0 432200 -390.43921 -390.43921 -1.8232643 -16.829993 -3.8434869 15.203688 -390.43921 0 432300 -390.43928 -390.43928 -13.610303 -13.819634 -13.02371 -13.987564 -390.43928 0 432400 -390.43929 -390.43929 -0.59001942 -0.87136502 -0.36188219 -0.53681104 -390.43929 0 432500 -390.43929 -390.43929 -1.0553636 -0.30067649 -1.9201024 -0.94531199 -390.43929 0 432600 -390.43929 -390.43929 -0.0091119681 -0.004968444 -0.013583433 -0.0087840276 -390.43929 0 432700 -390.43929 -390.43929 -0.0079055633 0.0046789904 -0.015654108 -0.012741572 -390.43929 0 432800 -390.43929 -390.43929 -0.0081990302 -0.022142198 0.0017608623 -0.0042157549 -390.43929 0 432900 -390.43929 -390.43929 0.00011776422 0.00018244138 3.3531404e-05 0.00013731989 -390.43929 0 433000 -390.43929 -390.43929 4.8721398e-08 -4.1211318e-08 1.1379755e-07 7.3577964e-08 -390.43929 0 433100 -390.43929 -390.43929 -1.1618424e-08 -1.9893731e-09 -2.3812671e-08 -9.0532289e-09 -390.43929 0 433123 -390.43929 -390.43929 5.8496394e-09 1.0018325e-08 6.3749739e-09 1.1556188e-09 -390.43929 0 Loop time of 1.02886 on 1 procs for 995 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435326648 -390.439286874 -390.439286874 Force two-norm initial, final = 0.651553 2.22675e-11 Force max component initial, final = 0.601799 1.1916e-11 Final line search alpha, max atom move = 1 1.1916e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85383 | 0.85383 | 0.85383 | 0.0 | 82.99 Neigh | 0.071859 | 0.071859 | 0.071859 | 0.0 | 6.98 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 2.56 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.07565 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433123 -390.47215 -390.47215 -161.43976 -0.051072056 -133.05774 -351.21047 -390.47215 0 433200 -390.47379 -390.47379 0.23903843 -1.4676233 0.30059825 1.8841403 -390.47379 0 433300 -390.47384 -390.47384 -3.3206991 -2.3556202 -6.0012494 -1.6052277 -390.47384 0 433400 -390.47384 -390.47384 0.88589846 0.99037199 -0.96396738 2.6312908 -390.47384 0 433500 -390.47384 -390.47384 -0.022288735 0.052177187 -0.018516258 -0.10052714 -390.47384 0 433600 -390.47384 -390.47384 0.013421073 0.037906834 0.015429722 -0.013073338 -390.47384 0 433689 -390.47384 -390.47384 0.064657737 0.080023518 0.061317848 0.052631845 -390.47384 0 Loop time of 0.530591 on 1 procs for 566 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472154354 -390.473838234 -390.473838234 Force two-norm initial, final = 0.461522 0.000136239 Force max component initial, final = 0.417791 9.51509e-05 Final line search alpha, max atom move = 1 9.51509e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44926 | 0.44926 | 0.44926 | 0.0 | 84.67 Neigh | 0.024332 | 0.024332 | 0.024332 | 0.0 | 4.59 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.76 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.10 Other | | 0.04171 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 60 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 : 433689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433689 -390.49422 -390.49422 -118.10173 -16.577165 -110.6524 -227.07562 -390.49422 0 433700 -390.49466 -390.49466 2.6936783 -106.78338 82.286356 32.578054 -390.49466 0 433800 -390.49486 -390.49486 -7.0152655 -13.148613 -2.102376 -5.7948078 -390.49486 0 433900 -390.49487 -390.49487 0.43921964 -0.27567343 1.0522865 0.54104586 -390.49487 0 434000 -390.49487 -390.49487 -0.016229006 0.013812399 -0.072779345 0.010279928 -390.49487 0 434100 -390.49487 -390.49487 0.010816361 0.010371382 0.01927602 0.0028016819 -390.49487 0 434200 -390.49487 -390.49487 0.00036169083 0.001000246 -0.00063228495 0.0007171115 -390.49487 0 434300 -390.49487 -390.49487 0.00022081033 0.00039628764 -0.00015151585 0.00041765921 -390.49487 0 434400 -390.49487 -390.49487 3.6764204e-06 0.00017320404 -7.5595975e-05 -8.6578808e-05 -390.49487 0 434500 -390.49487 -390.49487 -8.8221341e-10 -1.280992e-08 8.4193903e-09 1.7438899e-09 -390.49487 0 434578 -390.49487 -390.49487 -1.0250847e-09 -1.1735305e-09 -2.105213e-09 2.0348943e-10 -390.49487 0 Loop time of 1.11471 on 1 procs for 889 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494222392 -390.494865311 -390.494865311 Force two-norm initial, final = 0.309715 4.1122e-12 Force max component initial, final = 0.270049 2.50342e-12 Final line search alpha, max atom move = 1 2.50342e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97397 | 0.97397 | 0.97397 | 0.0 | 87.37 Neigh | 0.033907 | 0.033907 | 0.033907 | 0.0 | 3.04 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 2.01 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.08 Other | | 0.08338 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 434578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434578 -390.50168 -390.50168 -63.778083 -23.480373 -77.540744 -90.313131 -390.50168 0 434600 -390.50175 -390.50175 -0.2268888 -4.0566886 2.4933067 0.8827155 -390.50175 0 434700 -390.50176 -390.50176 0.18419217 -0.29773465 0.36836893 0.48194223 -390.50176 0 434800 -390.50176 -390.50176 0.13758391 0.083974682 0.27029072 0.058486337 -390.50176 0 434900 -390.50176 -390.50176 0.084209637 -0.014354996 0.090346105 0.1766378 -390.50176 0 435000 -390.50176 -390.50176 -0.0013031286 -0.074590106 0.037783151 0.03289757 -390.50176 0 435100 -390.50176 -390.50176 0.00015615494 -0.0003882187 0.00040262087 0.00045406265 -390.50176 0 435200 -390.50176 -390.50176 -0.00040244645 -0.00034003186 -0.00043768085 -0.00042962666 -390.50176 0 435300 -390.50176 -390.50176 3.070039e-07 -5.7467796e-07 -1.267443e-06 2.7631327e-06 -390.50176 0 435400 -390.50176 -390.50176 -9.9123863e-09 -1.2223076e-08 -8.3016883e-09 -9.2123949e-09 -390.50176 0 435461 -390.50176 -390.50176 -4.9252939e-09 -1.1862949e-08 -6.8453266e-09 3.9323934e-09 -390.50176 0 Loop time of 1.42692 on 1 procs for 883 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501680246 -390.501758431 -390.501758431 Force two-norm initial, final = 0.146242 1.73143e-11 Force max component initial, final = 0.107385 1.41037e-11 Final line search alpha, max atom move = 1 1.41037e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 86.56 Neigh | 0.025311 | 0.025311 | 0.025311 | 0.0 | 1.77 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 1.65 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.07 Other | | 0.1417 | | | 9.93 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 25 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 : 435461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435461 -390.49367 -390.49367 21.047737 18.061291 -33.889372 78.971292 -390.49367 0 435500 -390.49379 -390.49379 26.777139 23.516554 31.423574 25.391289 -390.49379 0 435600 -390.4938 -390.4938 -0.56588289 -0.24466761 -0.33222915 -1.1207519 -390.4938 0 435649 -390.4938 -390.4938 0.0095645173 0.0066696866 0.015884624 0.0061392412 -390.4938 0 Loop time of 0.220829 on 1 procs for 188 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493668254 -390.49379811 -390.49379811 Force two-norm initial, final = 0.111623 4.04835e-05 Force max component initial, final = 0.0938908 1.88872e-05 Final line search alpha, max atom move = 1 1.88872e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18533 | 0.18533 | 0.18533 | 0.0 | 83.93 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 5.42 Comm | 0.0058663 | 0.0058663 | 0.0058663 | 0.0 | 2.66 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.10 Other | | 0.01742 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 435649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435649 -390.46937 -390.46937 100.07738 36.24278 9.1871968 254.80216 -390.46937 0 435700 -390.47032 -390.47032 -1.1510453 -3.3261848 -0.57159818 0.444647 -390.47032 0 435800 -390.47035 -390.47035 0.048233763 0.29018974 -0.71405359 0.56856514 -390.47035 0 435900 -390.47035 -390.47035 -0.11884481 -0.12585195 -0.054322762 -0.17635971 -390.47035 0 436000 -390.47035 -390.47035 -0.12023583 -0.067149593 -0.142996 -0.15056191 -390.47035 0 436100 -390.47035 -390.47035 0.0011038622 0.0065453328 0.051497083 -0.05473083 -390.47035 0 436174 -390.47035 -390.47035 -0.016548305 -0.015690259 -0.017023169 -0.016931488 -390.47035 0 Loop time of 0.833442 on 1 procs for 525 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469374514 -390.470348127 -390.470348127 Force two-norm initial, final = 0.32425 3.94441e-05 Force max component initial, final = 0.30295 2.0243e-05 Final line search alpha, max atom move = 1 2.0243e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6882 | 0.6882 | 0.6882 | 0.0 | 82.57 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 4.87 Comm | 0.015118 | 0.015118 | 0.015118 | 0.0 | 1.81 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.07 Other | | 0.0889 | | | 10.67 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 55 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 : 436174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436174 -390.43061 -390.43061 159.89481 9.843699 42.907428 426.93329 -390.43061 0 436200 -390.43296 -390.43296 -81.975631 -43.086001 -119.07322 -83.767677 -390.43296 0 436300 -390.43311 -390.43311 -7.2553896 -5.4679868 -2.3376411 -13.960541 -390.43311 0 436400 -390.43311 -390.43311 -1.1981392 -2.3459428 -1.2115271 -0.036947667 -390.43311 0 436500 -390.43312 -390.43312 -1.6988239 -2.9649252 -0.16909932 -1.9624473 -390.43312 0 436600 -390.43312 -390.43312 -0.1015284 -0.14506185 0.033689402 -0.19321274 -390.43312 0 436700 -390.43312 -390.43312 -0.1080486 -0.012354149 -0.060108929 -0.25168272 -390.43312 0 436800 -390.43312 -390.43312 -0.12285695 -0.12174818 -0.033829551 -0.21299313 -390.43312 0 436900 -390.43312 -390.43312 0.040451941 0.13690481 -0.0054589054 -0.010090084 -390.43312 0 437000 -390.43312 -390.43312 0.0012557367 -0.0049237465 -0.0061915866 0.014882543 -390.43312 0 437100 -390.43312 -390.43312 0.00056280336 0.00085221732 0.0004717622 0.00036443057 -390.43312 0 437200 -390.43312 -390.43312 0.00035627962 0.00036050937 0.00035871455 0.00034961494 -390.43312 0 437300 -390.43312 -390.43312 1.8937375e-09 5.5442345e-08 1.0170187e-07 -1.51463e-07 -390.43312 0 437400 -390.43312 -390.43312 3.1592808e-09 4.3522724e-09 -4.5789271e-09 9.7044971e-09 -390.43312 0 437485 -390.43312 -390.43312 2.4943442e-09 2.5462193e-09 2.5535229e-09 2.3832905e-09 -390.43312 0 Loop time of 1.35584 on 1 procs for 1311 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430608726 -390.433117286 -390.433117286 Force two-norm initial, final = 0.537714 5.33403e-12 Force max component initial, final = 0.507675 3.03702e-12 Final line search alpha, max atom move = 1 3.03702e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 86.27 Neigh | 0.026632 | 0.026632 | 0.026632 | 0.0 | 1.96 Comm | 0.053661 | 0.053661 | 0.053661 | 0.0 | 3.96 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.10 Other | | 0.1044 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 64 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 : 437485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437485 -390.38256 -390.38256 242.54353 35.432485 75.466535 616.73156 -390.38256 0 437500 -390.38708 -390.38708 -59.893451 -117.36606 -118.04995 55.735656 -390.38708 0 437600 -390.38782 -390.38782 -8.8257445 -14.598499 -1.154164 -10.724571 -390.38782 0 437700 -390.38783 -390.38783 -0.32915845 -2.4344132 2.8491334 -1.4021956 -390.38783 0 437800 -390.38783 -390.38783 0.14683439 0.18648127 0.17758951 0.076432381 -390.38783 0 437900 -390.38783 -390.38783 -0.3306508 -0.76198616 0.076878631 -0.30684487 -390.38783 0 438000 -390.38783 -390.38783 -0.15742325 0.0041408395 -0.14832768 -0.32808292 -390.38783 0 438100 -390.38783 -390.38783 -0.077766069 -0.089525822 -0.14152718 -0.0022452048 -390.38783 0 438200 -390.38783 -390.38783 0.19360218 0.33927919 0.15791603 0.083611318 -390.38783 0 438300 -390.38783 -390.38783 -0.012084903 -0.0057165325 -0.015436129 -0.015102049 -390.38783 0 438400 -390.38783 -390.38783 0.00011059135 0.00015903812 0.00056174727 -0.00038901134 -390.38783 0 438500 -390.38783 -390.38783 -1.9208768e-05 -1.4918331e-05 -2.7821423e-05 -1.488655e-05 -390.38783 0 438600 -390.38783 -390.38783 2.4028645e-06 2.1847483e-06 6.8461101e-07 4.3392341e-06 -390.38783 0 438700 -390.38783 -390.38783 -1.7987103e-09 -2.7863819e-09 -3.4926676e-09 8.8291869e-10 -390.38783 0 438800 -390.38783 -390.38783 -4.4356926e-11 -5.8285753e-10 -1.5967859e-10 6.0946534e-10 -390.38783 0 438809 -390.38783 -390.38783 -1.0019726e-09 -1.935841e-09 2.3396665e-10 -1.3040435e-09 -390.38783 0 Loop time of 1.78454 on 1 procs for 1324 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.382555398 -390.387834414 -390.387834414 Force two-norm initial, final = 0.776679 2.90389e-12 Force max component initial, final = 0.733519 2.30358e-12 Final line search alpha, max atom move = 1 2.30358e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5606 | 1.5606 | 1.5606 | 0.0 | 87.45 Neigh | 0.032408 | 0.032408 | 0.032408 | 0.0 | 1.82 Comm | 0.035145 | 0.035145 | 0.035145 | 0.0 | 1.97 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.02 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.08 Other | | 0.1547 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 438809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438809 -390.33895 -390.33895 361.00037 184.65606 101.87998 796.46506 -390.33895 0 438900 -390.34843 -390.34843 -8.3466146 3.4542059 -10.176902 -18.317148 -390.34843 0 439000 -390.34852 -390.34852 0.56801539 0.54927668 0.59766898 0.55710052 -390.34852 0 439100 -390.34852 -390.34852 -0.48679667 -0.47366837 0.087666857 -1.0743885 -390.34852 0 439200 -390.34852 -390.34852 -0.020709819 -0.093110327 -0.060946343 0.091927212 -390.34852 0 439300 -390.34852 -390.34852 -0.11253608 -0.10808302 -0.15076007 -0.078765149 -390.34852 0 439400 -390.34852 -390.34852 -0.071885439 -0.089496671 -0.021844298 -0.10431535 -390.34852 0 439500 -390.34852 -390.34852 -0.034134877 -0.048010066 -0.080370179 0.025975614 -390.34852 0 439600 -390.34852 -390.34852 -0.0021481752 -0.0059799308 -0.00084202912 0.00037743433 -390.34852 0 439700 -390.34852 -390.34852 -0.0039351506 0.00061507834 -0.0050791311 -0.0073413991 -390.34852 0 439800 -390.34852 -390.34852 -0.00010288395 -0.00057022272 0.00067988424 -0.00041831337 -390.34852 0 439900 -390.34852 -390.34852 2.3252526e-08 -5.2492196e-07 -9.6080172e-07 1.5554813e-06 -390.34852 0 440000 -390.34852 -390.34852 -1.1341728e-08 -2.1421087e-08 -1.0651657e-08 -1.9524398e-09 -390.34852 0 Loop time of 1.2852 on 1 procs for 1191 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338949517 -390.348519477 -390.348519477 Force two-norm initial, final = 1.02409 2.89065e-11 Force max component initial, final = 0.947617 2.5501e-11 Final line search alpha, max atom move = 1 2.5501e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 86.93 Neigh | 0.041324 | 0.041324 | 0.041324 | 0.0 | 3.22 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 2.47 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.10 Other | | 0.09343 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 95 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 : 440000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440000 -390.31544 -390.31544 324.27789 200.53703 97.497936 674.7987 -390.31544 0 440100 -390.32177 -390.32177 -37.22929 -37.342242 -30.453499 -43.892128 -390.32177 0 440200 -390.32181 -390.32181 0.40738211 -0.81877344 0.76392845 1.2769913 -390.32181 0 440300 -390.32181 -390.32181 -0.11886441 0.32603154 -0.24411868 -0.4385061 -390.32181 0 440400 -390.32181 -390.32181 0.0046368832 -0.0057209292 0.013766763 0.0058648164 -390.32181 0 440500 -390.32181 -390.32181 0.0065433403 -0.0028020428 0.013245713 0.0091863506 -390.32181 0 440600 -390.32181 -390.32181 0.00097543528 0.00036648695 0.0013367023 0.0012231166 -390.32181 0 440700 -390.32181 -390.32181 2.6505215e-05 2.0351942e-05 3.4631967e-05 2.4531737e-05 -390.32181 0 440800 -390.32181 -390.32181 -6.7829531e-09 1.7890278e-08 -4.829827e-09 -3.3409311e-08 -390.32181 0 440900 -390.32181 -390.32181 -4.3402351e-09 4.70827e-10 -1.0231123e-08 -3.2604098e-09 -390.32181 0 440971 -390.32181 -390.32181 -1.2794895e-09 -1.3145317e-09 -1.6533698e-09 -8.7056698e-10 -390.32181 0 Loop time of 1.38587 on 1 procs for 971 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.315438132 -390.321814078 -390.321814078 Force two-norm initial, final = 0.882862 3.34961e-12 Force max component initial, final = 0.80334 1.96923e-12 Final line search alpha, max atom move = 1 1.96923e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 85.47 Neigh | 0.037228 | 0.037228 | 0.037228 | 0.0 | 2.69 Comm | 0.041116 | 0.041116 | 0.041116 | 0.0 | 2.97 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.07 Other | | 0.1218 | | | 8.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 93 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440971 -390.29185 -390.29185 184.41336 71.949796 76.38512 404.90516 -390.29185 0 441000 -390.29397 -390.29397 13.086348 12.513595 12.479925 14.265524 -390.29397 0 441100 -390.29409 -390.29409 -1.8545809 1.4081934 -5.0893257 -1.8826104 -390.29409 0 441200 -390.29409 -390.29409 0.52534017 0.63164074 0.24650937 0.6978704 -390.29409 0 441300 -390.29409 -390.29409 0.15008689 0.074644857 0.32598268 0.049633119 -390.29409 0 441400 -390.29409 -390.29409 0.0041089247 0.003150998 -0.0042080658 0.013383842 -390.29409 0 441500 -390.29409 -390.29409 0.0033450021 0.0028236077 -0.0010873423 0.0082987407 -390.29409 0 441600 -390.29409 -390.29409 0.0023597117 0.0025509894 0.0023645196 0.0021636262 -390.29409 0 441700 -390.29409 -390.29409 -2.5558754e-06 -1.7666853e-05 1.3719993e-05 -3.7207665e-06 -390.29409 0 441800 -390.29409 -390.29409 6.4789469e-10 8.7296027e-10 1.580445e-09 -5.0972117e-10 -390.29409 0 441900 -390.29409 -390.29409 -4.5074646e-09 -6.7271418e-09 1.8203718e-09 -8.6156239e-09 -390.29409 0 Loop time of 1.48403 on 1 procs for 929 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291853747 -390.294087765 -390.294087765 Force two-norm initial, final = 0.521288 1.32638e-11 Force max component initial, final = 0.48226 1.02617e-11 Final line search alpha, max atom move = 1 1.02617e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 88.67 Neigh | 0.048539 | 0.048539 | 0.048539 | 0.0 | 3.27 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 1.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.07 Other | | 0.09242 | | | 6.23 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 66 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 : 441900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441900 -390.25955 -390.25955 152.60275 30.649561 75.685935 351.47275 -390.25955 0 442000 -390.26107 -390.26107 2.6563364 1.4558616 3.4765819 3.0365658 -390.26107 0 442100 -390.26108 -390.26108 -0.21242063 -0.037658917 0.37420243 -0.9738054 -390.26108 0 442200 -390.26108 -390.26108 -0.13903304 -0.094745525 -0.021722564 -0.30063103 -390.26108 0 442300 -390.26108 -390.26108 -0.063433365 0.034307196 -0.16446009 -0.060147203 -390.26108 0 442400 -390.26108 -390.26108 -0.019843619 -0.026783817 -0.026319601 -0.0064274368 -390.26108 0 442500 -390.26108 -390.26108 -0.007087639 -0.0085325334 -0.0093705319 -0.0033598517 -390.26108 0 442600 -390.26108 -390.26108 -0.019279756 -0.021060937 -0.024733306 -0.012045026 -390.26108 0 442700 -390.26108 -390.26108 -0.0029656926 -0.0047929281 -0.0015169391 -0.0025872107 -390.26108 0 442800 -390.26108 -390.26108 -1.2105422e-05 -6.8826178e-05 5.6732837e-05 -2.4222924e-05 -390.26108 0 442837 -390.26108 -390.26108 6.6808995e-07 2.1025199e-06 -7.4635382e-06 7.3652882e-06 -390.26108 0 Loop time of 1.11411 on 1 procs for 937 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.259553895 -390.261079159 -390.261079159 Force two-norm initial, final = 0.447209 1.28268e-08 Force max component initial, final = 0.418724 8.89311e-09 Final line search alpha, max atom move = 1 8.89311e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93109 | 0.93109 | 0.93109 | 0.0 | 83.57 Neigh | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.64 Comm | 0.027206 | 0.027206 | 0.027206 | 0.0 | 2.44 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.09 Other | | 0.114 | | | 10.23 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 77 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 : 442837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442837 -390.22405 -390.22405 156.31083 43.829445 76.209292 348.89375 -390.22405 0 442900 -390.2254 -390.2254 11.649102 16.78309 2.8287049 15.335512 -390.2254 0 443000 -390.22544 -390.22544 0.32015822 0.17055326 0.44114041 0.34878101 -390.22544 0 443100 -390.22544 -390.22544 -0.031170019 -0.0730736 -0.068659412 0.048222955 -390.22544 0 443200 -390.22544 -390.22544 0.018760288 0.016127126 0.06088083 -0.020727092 -390.22544 0 443272 -390.22544 -390.22544 4.5943054e-06 -0.00012758193 -2.8176382e-05 0.00016954123 -390.22544 0 Loop time of 0.496488 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.224050622 -390.225441396 -390.225441396 Force two-norm initial, final = 0.443016 1.11112e-06 Force max component initial, final = 0.415739 2.52807e-07 Final line search alpha, max atom move = 1 2.52807e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4011 | 0.4011 | 0.4011 | 0.0 | 80.79 Neigh | 0.040274 | 0.040274 | 0.040274 | 0.0 | 8.11 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 2.92 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04002 | | | 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: 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 = 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 : 443272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443272 -390.19087 -390.19087 159.1265 75.285111 68.200278 333.89411 -390.19087 0 443300 -390.192 -390.192 1.7611344 -19.13356 8.3770784 16.039884 -390.192 0 443400 -390.19211 -390.19211 1.216001 2.7930349 1.271068 -0.41610003 -390.19211 0 443500 -390.19211 -390.19211 -0.15282845 -0.14305285 -0.14121792 -0.17421458 -390.19211 0 443600 -390.19211 -390.19211 -0.14257688 -0.32143143 -0.031753226 -0.074545988 -390.19211 0 443700 -390.19211 -390.19211 0.0046377607 0.02938888 0.0057801846 -0.021255783 -390.19211 0 443800 -390.19211 -390.19211 0.00063213922 0.0014865532 0.0011111796 -0.0007013152 -390.19211 0 443900 -390.19211 -390.19211 0.00055562144 0.00055984449 0.00073295282 0.00037406699 -390.19211 0 443967 -390.19211 -390.19211 -0.00060580631 0.0012783459 0.0006978812 -0.0037936461 -390.19211 0 Loop time of 0.855011 on 1 procs for 695 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.190866483 -390.192114933 -390.192114933 Force two-norm initial, final = 0.427528 4.97947e-06 Force max component initial, final = 0.397956 4.52163e-06 Final line search alpha, max atom move = 1 4.52163e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72137 | 0.72137 | 0.72137 | 0.0 | 84.37 Neigh | 0.048994 | 0.048994 | 0.048994 | 0.0 | 5.73 Comm | 0.02058 | 0.02058 | 0.02058 | 0.0 | 2.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.06313 | | | 7.38 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: 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 = 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 : 443967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443967 -390.1653 -390.1653 154.49742 108.64098 52.485237 302.36604 -390.1653 0 444000 -390.16619 -390.16619 -25.756223 0.65109875 -31.544304 -46.375463 -390.16619 0 444100 -390.16627 -390.16627 -0.41155146 -0.5821738 -0.15549084 -0.49698975 -390.16627 0 444200 -390.16627 -390.16627 -0.11779397 -0.25306186 -0.13779125 0.037471211 -390.16627 0 444300 -390.16627 -390.16627 -0.21584939 -0.12080442 -0.45892476 -0.067819004 -390.16627 0 444400 -390.16627 -390.16627 0.24374529 0.11047049 0.31046898 0.31029639 -390.16627 0 444500 -390.16627 -390.16627 0.039297743 0.043921904 0.010628306 0.063343019 -390.16627 0 444600 -390.16627 -390.16627 0.048408277 -0.0056829158 0.064671728 0.08623602 -390.16627 0 444700 -390.16627 -390.16627 -0.0013624186 0.0024953164 -0.0046723451 -0.0019102273 -390.16627 0 444800 -390.16627 -390.16627 -0.015423747 -0.01126199 -0.015859294 -0.019149958 -390.16627 0 444900 -390.16627 -390.16627 -0.0034360217 -0.0027259863 -0.0071011583 -0.00048092055 -390.16627 0 445000 -390.16627 -390.16627 -0.00015503479 0.0012617525 -0.00016495587 -0.001561901 -390.16627 0 445100 -390.16627 -390.16627 0.0020528189 0.0015808873 0.0025957074 0.001981862 -390.16627 0 445200 -390.16627 -390.16627 2.0308963e-06 4.6070088e-06 -5.0651139e-06 6.550794e-06 -390.16627 0 445300 -390.16627 -390.16627 5.8452338e-08 -1.0703958e-09 3.1888996e-08 1.4453841e-07 -390.16627 0 445334 -390.16627 -390.16627 7.7186026e-09 4.5658919e-09 8.216153e-09 1.0373763e-08 -390.16627 0 Loop time of 1.47111 on 1 procs for 1367 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.165304362 -390.166265855 -390.166265855 Force two-norm initial, final = 0.395971 2.07329e-11 Force max component initial, final = 0.36047 1.23678e-11 Final line search alpha, max atom move = 1 1.23678e-11 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 86.11 Neigh | 0.022414 | 0.022414 | 0.022414 | 0.0 | 1.52 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 2.63 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0016625 | 0.0016625 | 0.0016625 | 0.0 | 0.11 Other | | 0.1414 | | | 9.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 445334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445334 -390.15093 -390.15093 123.68321 108.25118 26.535667 236.26279 -390.15093 0 445400 -390.15139 -390.15139 -4.4154094 -6.8674841 -1.5970389 -4.7817052 -390.15139 0 445500 -390.15141 -390.15141 1.137342 0.78996205 1.4288922 1.1931716 -390.15141 0 445600 -390.15141 -390.15141 0.23170572 0.68207305 -0.3201492 0.33319331 -390.15141 0 445700 -390.15141 -390.15141 -0.20070776 -0.18204267 -0.20165842 -0.21842218 -390.15141 0 445800 -390.15141 -390.15141 -0.038290161 -0.18323518 0.057646925 0.010717778 -390.15141 0 445900 -390.15141 -390.15141 -0.0047150004 -0.0062965009 -0.004175917 -0.0036725832 -390.15141 0 446000 -390.15141 -390.15141 -0.021001231 -0.035199662 -0.011289577 -0.016514452 -390.15141 0 446100 -390.15141 -390.15141 -0.0072061422 -0.0073520873 -0.007746554 -0.0065197855 -390.15141 0 446200 -390.15141 -390.15141 9.440039e-05 8.1263353e-05 9.3578863e-05 0.00010835896 -390.15141 0 446300 -390.15141 -390.15141 3.323376e-08 5.6673467e-08 7.0364973e-08 -2.7337159e-08 -390.15141 0 446400 -390.15141 -390.15141 1.7976972e-09 1.4017804e-09 2.7185122e-09 1.2727989e-09 -390.15141 0 446489 -390.15141 -390.15141 -2.7125983e-09 -5.1736088e-09 -1.0812596e-09 -1.8829266e-09 -390.15141 0 Loop time of 1.19206 on 1 procs for 1155 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.150927638 -390.151412172 -390.151412172 Force two-norm initial, final = 0.315195 8.96577e-12 Force max component initial, final = 0.281737 6.16995e-12 Final line search alpha, max atom move = 1 6.16995e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 85.56 Neigh | 0.02396 | 0.02396 | 0.02396 | 0.0 | 2.01 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 2.66 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.11 Other | | 0.115 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 446489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446489 -390.1483 -390.1483 56.481969 54.682541 -4.6418229 119.40519 -390.1483 0 446500 -390.14834 -390.14834 -37.924324 -15.569049 -62.628404 -35.575519 -390.14834 0 446600 -390.14837 -390.14837 2.110801 -0.24420862 1.9739073 4.6027044 -390.14837 0 446700 -390.14837 -390.14837 0.97756299 1.5355468 1.3177977 0.079344412 -390.14837 0 446800 -390.14837 -390.14837 1.2128478 2.0736838 0.2228661 1.3419934 -390.14837 0 446900 -390.14837 -390.14837 -0.29394131 -0.74657209 -0.13542791 0.00017606047 -390.14837 0 447000 -390.14837 -390.14837 -0.058720149 0.027271385 -0.096725853 -0.10670598 -390.14837 0 447100 -390.14837 -390.14837 -0.10874225 0.092775043 -0.25603251 -0.16296929 -390.14837 0 447200 -390.14837 -390.14837 0.0064886131 -0.0030472309 0.0033337739 0.019179296 -390.14837 0 447300 -390.14837 -390.14837 -0.00096655722 0.00063649591 -0.0027566164 -0.00077955121 -390.14837 0 447383 -390.14837 -390.14837 0.0010148964 0.00093586861 0.0007163375 0.0013924829 -390.14837 0 Loop time of 1.16685 on 1 procs for 894 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.148301552 -390.148370021 -390.148370021 Force two-norm initial, final = 0.157289 2.68179e-06 Force max component initial, final = 0.142418 1.66083e-06 Final line search alpha, max atom move = 1 1.66083e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0519 | 1.0519 | 1.0519 | 0.0 | 90.15 Neigh | 0.0052786 | 0.0052786 | 0.0052786 | 0.0 | 0.45 Comm | 0.02207 | 0.02207 | 0.02207 | 0.0 | 1.89 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.08 Other | | 0.08652 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 447383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447383 -390.15629 -390.15629 -16.652441 -11.551804 -30.315612 -8.0899065 -390.15629 0 447400 -390.1564 -390.1564 -2.3296597 11.070611 -17.891304 -0.16828567 -390.1564 0 447500 -390.1564 -390.1564 -0.013737779 -0.0022498422 0.010570148 -0.049533643 -390.1564 0 447600 -390.1564 -390.1564 -0.11130417 -0.11778299 -0.21435975 -0.0017697554 -390.1564 0 447700 -390.1564 -390.1564 -0.039657721 0.011843367 -0.053378047 -0.077438482 -390.1564 0 447800 -390.1564 -390.1564 -0.035124208 -0.043663861 -0.02427452 -0.037434242 -390.1564 0 447900 -390.1564 -390.1564 -0.00017437291 -0.00028736911 -0.00060970383 0.00037395423 -390.1564 0 448000 -390.1564 -390.1564 2.8856734e-05 5.5988223e-05 0.00021152758 -0.0001809456 -390.1564 0 448100 -390.1564 -390.1564 1.5380413e-05 1.5084734e-05 1.5649015e-05 1.5407492e-05 -390.1564 0 448200 -390.1564 -390.1564 7.916359e-09 -2.2289558e-08 9.4305373e-09 3.6608098e-08 -390.1564 0 448300 -390.1564 -390.1564 3.9997779e-09 9.0872869e-09 -1.065023e-09 3.9770698e-09 -390.1564 0 448400 -390.1564 -390.1564 1.5672391e-08 8.9694697e-09 2.6616011e-08 1.1431691e-08 -390.1564 0 448500 -390.1564 -390.1564 2.7443614e-09 -3.8934921e-09 7.9294906e-09 4.1970856e-09 -390.1564 0 448577 -390.1564 -390.1564 -1.9689636e-09 -1.7467186e-09 -1.5575113e-09 -2.6026609e-09 -390.1564 0 Loop time of 1.51991 on 1 procs for 1194 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.15629028 -390.156404889 -390.156404889 Force two-norm initial, final = 0.0537523 5.36465e-12 Force max component initial, final = 0.0361613 3.10435e-12 Final line search alpha, max atom move = 1 3.10435e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 88.50 Neigh | 0.0038147 | 0.0038147 | 0.0038147 | 0.0 | 0.25 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 2.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.08 Other | | 0.1374 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 448577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448577 -390.17359 -390.17359 -68.037691 -48.038186 -43.683274 -112.39161 -390.17359 0 448600 -390.17406 -390.17406 17.133954 45.950362 12.392774 -6.9412739 -390.17406 0 448700 -390.1741 -390.1741 -0.17103 -0.37015407 -0.23290117 0.089965237 -390.1741 0 448800 -390.1741 -390.1741 -0.26254812 -0.30096952 -0.17762511 -0.30904973 -390.1741 0 448858 -390.1741 -390.1741 -0.00603998 -0.028008324 -0.0052775816 0.015165966 -390.1741 0 Loop time of 0.281026 on 1 procs for 281 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.173593801 -390.17409521 -390.17409521 Force two-norm initial, final = 0.168804 6.37299e-05 Force max component initial, final = 0.134057 3.34045e-05 Final line search alpha, max atom move = 1 3.34045e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23485 | 0.23485 | 0.23485 | 0.0 | 83.57 Neigh | 0.014347 | 0.014347 | 0.014347 | 0.0 | 5.11 Comm | 0.0079811 | 0.0079811 | 0.0079811 | 0.0 | 2.84 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.11 Other | | 0.02347 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 448858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448858 -390.1979 -390.1979 -93.178886 -48.811471 -46.207614 -184.51757 -390.1979 0 448900 -390.19875 -390.19875 11.058993 24.20963 -7.2872288 16.254578 -390.19875 0 449000 -390.19878 -390.19878 4.1476746 6.1883455 2.8000047 3.4546736 -390.19878 0 449100 -390.19878 -390.19878 0.156043 0.48417136 0.22325328 -0.23929563 -390.19878 0 449200 -390.19878 -390.19878 0.19956555 0.25000236 0.17936657 0.16932771 -390.19878 0 449300 -390.19878 -390.19878 0.0007704603 -0.00090665242 0.0012359561 0.0019820773 -390.19878 0 449400 -390.19878 -390.19878 0.00036171899 0.00091203354 -0.0011216887 0.0012948121 -390.19878 0 449500 -390.19878 -390.19878 4.8761235e-05 4.1458828e-05 4.4922177e-05 5.9902699e-05 -390.19878 0 449600 -390.19878 -390.19878 1.881528e-07 4.1184028e-06 3.5176965e-06 -7.071641e-06 -390.19878 0 449700 -390.19878 -390.19878 -6.3540592e-10 6.7846093e-10 -1.5402287e-09 -1.04445e-09 -390.19878 0 449738 -390.19878 -390.19878 -1.7540933e-09 -7.0418158e-09 9.8747698e-10 7.9205883e-10 -390.19878 0 Loop time of 0.851462 on 1 procs for 880 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.197901971 -390.198780283 -390.198780283 Force two-norm initial, final = 0.249957 8.96799e-12 Force max component initial, final = 0.220054 8.39679e-12 Final line search alpha, max atom move = 1 8.39679e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73905 | 0.73905 | 0.73905 | 0.0 | 86.80 Neigh | 0.019657 | 0.019657 | 0.019657 | 0.0 | 2.31 Comm | 0.023569 | 0.023569 | 0.023569 | 0.0 | 2.77 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.06813 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 449738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449738 -390.22571 -390.22571 -103.94368 -36.241959 -44.387782 -231.2013 -390.22571 0 449800 -390.2268 -390.2268 -3.1175467 -0.48967874 -2.7048923 -6.158069 -390.2268 0 449900 -390.22682 -390.22682 3.3942238 3.4411943 4.8806988 1.8607782 -390.22682 0 450000 -390.22682 -390.22682 -0.036786596 0.27211714 -0.17737039 -0.20510654 -390.22682 0 450100 -390.22682 -390.22682 0.022287864 0.0088065115 0.019123639 0.038933443 -390.22682 0 450177 -390.22682 -390.22682 0.0019560079 -0.0017576163 -0.0025848697 0.01021051 -390.22682 0 Loop time of 0.439137 on 1 procs for 439 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.225706999 -390.226823966 -390.226823966 Force two-norm initial, final = 0.300424 2.63781e-05 Force max component initial, final = 0.275677 1.21745e-05 Final line search alpha, max atom move = 1 1.21745e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36431 | 0.36431 | 0.36431 | 0.0 | 82.96 Neigh | 0.027358 | 0.027358 | 0.027358 | 0.0 | 6.23 Comm | 0.012818 | 0.012818 | 0.012818 | 0.0 | 2.92 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.10 Other | | 0.03415 | | | 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 58 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 : 450177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450177 -390.25347 -390.25347 -119.91194 -41.247809 -43.214902 -275.27312 -390.25347 0 450200 -390.25473 -390.25473 -8.3543973 -7.6513964 -9.459417 -7.9523784 -390.25473 0 450300 -390.25485 -390.25485 -0.90738067 -4.5057111 -8.2158645 9.9994335 -390.25485 0 450400 -390.25485 -390.25485 -0.32484429 -0.21561609 -0.39200211 -0.36691467 -390.25485 0 450500 -390.25485 -390.25485 -0.20218025 -0.20860923 -0.21017174 -0.18775979 -390.25485 0 450600 -390.25485 -390.25485 -0.19224139 -0.082632951 -0.18396882 -0.31012239 -390.25485 0 450700 -390.25485 -390.25485 0.0034657476 0.00088504244 0.0017095723 0.0078026279 -390.25485 0 450795 -390.25485 -390.25485 0.00055849004 0.0005901788 0.00053278075 0.00055251058 -390.25485 0 Loop time of 0.608008 on 1 procs for 618 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 = -390.253468439 -390.254853706 -390.254853706 Force two-norm initial, final = 0.35233 1.19258e-06 Force max component initial, final = 0.328162 7.03402e-07 Final line search alpha, max atom move = 1 7.03402e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 83.41 Neigh | 0.032831 | 0.032831 | 0.032831 | 0.0 | 5.40 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.88 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.05 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.11 Other | | 0.04955 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 84 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 : 450795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450795 -390.27959 -390.27959 -167.56325 -93.349027 -48.627679 -360.71304 -390.27959 0 450800 -390.28092 -390.28092 -97.014875 -165.15538 -368.24805 242.35881 -390.28092 0 450900 -390.28187 -390.28187 -4.3931729 1.5365989 -4.8301585 -9.885959 -390.28187 0 451000 -390.28188 -390.28188 0.050125931 0.048620851 -0.22975446 0.3315114 -390.28188 0 451100 -390.28188 -390.28188 -0.036876004 0.25978358 -0.15062106 -0.21979054 -390.28188 0 451200 -390.28188 -390.28188 0.036712985 0.047946934 0.043770968 0.018421053 -390.28188 0 451300 -390.28188 -390.28188 0.0019040771 0.0044787384 -0.0041778093 0.0054113023 -390.28188 0 451400 -390.28188 -390.28188 2.94869e-05 -0.00021980263 0.00067905717 -0.00037079384 -390.28188 0 451500 -390.28188 -390.28188 1.0076331e-05 1.1464519e-05 5.2304832e-06 1.3533991e-05 -390.28188 0 451600 -390.28188 -390.28188 -1.3818653e-06 -4.1682191e-07 -2.6224227e-06 -1.1063514e-06 -390.28188 0 451700 -390.28188 -390.28188 -3.1437222e-08 -2.497809e-08 -3.6223402e-08 -3.3110174e-08 -390.28188 0 451789 -390.28188 -390.28188 2.3753023e-09 1.1729154e-08 -4.672692e-09 6.9444627e-11 -390.28188 0 Loop time of 1.05339 on 1 procs for 994 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279593187 -390.281879102 -390.281879102 Force two-norm initial, final = 0.4659 1.51278e-11 Force max component initial, final = 0.429921 1.39752e-11 Final line search alpha, max atom move = 1 1.39752e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91132 | 0.91132 | 0.91132 | 0.0 | 86.51 Neigh | 0.021805 | 0.021805 | 0.021805 | 0.0 | 2.07 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 2.41 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.09 Other | | 0.09365 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 56 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 : 451789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451789 -390.30829 -390.30829 -272.67548 -185.19416 -65.542802 -567.28947 -390.30829 0 451800 -390.31329 -390.31329 -344.65426 -262.60764 -531.8086 -239.54653 -390.31329 0 451900 -390.31499 -390.31499 -6.4338943 -10.051367 -4.7919846 -4.4583317 -390.31499 0 452000 -390.31504 -390.31504 0.1660951 0.69883972 -0.84541244 0.64485803 -390.31504 0 452100 -390.31504 -390.31504 0.3447495 0.741419 0.34209441 -0.04926491 -390.31504 0 452200 -390.31504 -390.31504 0.013449693 -0.32633361 0.0012281948 0.36545449 -390.31504 0 452300 -390.31504 -390.31504 0.10023585 0.085885088 0.023252959 0.19156949 -390.31504 0 452400 -390.31504 -390.31504 0.22339213 0.047933831 0.19299944 0.42924313 -390.31504 0 452500 -390.31504 -390.31504 0.0087491842 0.066887451 -0.044903402 0.0042635027 -390.31504 0 452600 -390.31504 -390.31504 -0.0086501368 -0.0015315864 -0.015161931 -0.0092568935 -390.31504 0 452700 -390.31504 -390.31504 0.00044356245 0.00023268863 0.00056128001 0.00053671871 -390.31504 0 452800 -390.31504 -390.31504 7.9168049e-05 -0.00029479393 0.00032808811 0.00020420996 -390.31504 0 452900 -390.31504 -390.31504 -5.2541626e-07 -6.1472346e-07 -8.7805817e-07 -8.3467146e-08 -390.31504 0 452909 -390.31504 -390.31504 -7.9061078e-07 -1.2490388e-06 -1.0238368e-08 -1.1125551e-06 -390.31504 0 Loop time of 1.70014 on 1 procs for 1120 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30829343 -390.315039778 -390.315039778 Force two-norm initial, final = 0.740162 7.62407e-09 Force max component initial, final = 0.675906 1.79957e-09 Final line search alpha, max atom move = 1 1.79957e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4333 | 1.4333 | 1.4333 | 0.0 | 84.31 Neigh | 0.046742 | 0.046742 | 0.046742 | 0.0 | 2.75 Comm | 0.059472 | 0.059472 | 0.059472 | 0.0 | 3.50 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.07 Other | | 0.1592 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 107 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 : 452909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452909 -390.35903 -390.35903 -360.4447 -207.10852 -82.930492 -791.29509 -390.35903 0 453000 -390.36999 -390.36999 -19.492638 -39.409051 -12.483086 -6.5857789 -390.36999 0 453100 -390.37014 -390.37014 -8.7944841 -7.3040133 -12.152829 -6.9266099 -390.37014 0 453200 -390.37015 -390.37015 0.30858874 -0.045882905 0.42522625 0.54642288 -390.37015 0 453300 -390.37015 -390.37015 -0.49891806 -0.72531345 -0.57530407 -0.19613666 -390.37015 0 453400 -390.37015 -390.37015 -0.11159222 -0.1071819 -0.11093719 -0.11665756 -390.37015 0 453500 -390.37015 -390.37015 -0.12820328 -0.13322962 -0.15197791 -0.099402313 -390.37015 0 453600 -390.37015 -390.37015 -0.057336921 -0.084759416 -0.047187899 -0.040063449 -390.37015 0 453700 -390.37015 -390.37015 0.00064462122 0.00051264382 -0.00042212352 0.0018433434 -390.37015 0 453800 -390.37015 -390.37015 0.00029315338 -0.00022490524 0.0014414479 -0.00033708258 -390.37015 0 453870 -390.37015 -390.37015 5.5854169e-05 8.270603e-05 -3.0379367e-05 0.00011523584 -390.37015 0 Loop time of 1.37324 on 1 procs for 961 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359025094 -390.370146503 -390.370146503 Force two-norm initial, final = 1.0137 1.75705e-07 Force max component initial, final = 0.942157 1.37214e-07 Final line search alpha, max atom move = 1 1.37214e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0977 | 1.0977 | 1.0977 | 0.0 | 79.94 Neigh | 0.10558 | 0.10558 | 0.10558 | 0.0 | 7.69 Comm | 0.043589 | 0.043589 | 0.043589 | 0.0 | 3.17 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.07 Other | | 0.1252 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453870 -390.42905 -390.42905 -239.22662 -34.17091 -59.218071 -624.29089 -390.42905 0 453900 -390.43401 -390.43401 -7.1980031 -8.2883314 -9.0530307 -4.2526473 -390.43401 0 454000 -390.43441 -390.43441 6.640073 4.1774959 8.6884061 7.054317 -390.43441 0 454100 -390.43441 -390.43441 -0.44587098 0.90507638 -2.1592526 -0.083436745 -390.43441 0 454200 -390.43441 -390.43441 0.97616017 1.8774198 1.768257 -0.71719632 -390.43441 0 454300 -390.43441 -390.43441 -0.30544089 -0.00022829809 -0.55673093 -0.35936345 -390.43441 0 454400 -390.43441 -390.43441 -0.025045339 -0.02276778 -0.028430478 -0.023937758 -390.43441 0 454500 -390.43441 -390.43441 -0.040216934 0.011050924 -0.076989975 -0.054711751 -390.43441 0 454600 -390.43441 -390.43441 -0.022151386 -0.10475077 0.037343197 0.00095340981 -390.43441 0 454700 -390.43441 -390.43441 -0.0081917291 -0.00045524807 -0.011902976 -0.012216964 -390.43441 0 454800 -390.43441 -390.43441 -0.0015026566 -0.0023043346 -0.00027282903 -0.001930806 -390.43441 0 454900 -390.43441 -390.43441 -2.2237977e-05 2.0305507e-05 -3.6803628e-05 -5.021581e-05 -390.43441 0 455000 -390.43441 -390.43441 3.3972884e-08 3.1993698e-08 2.5828255e-08 4.4096698e-08 -390.43441 0 455100 -390.43441 -390.43441 -1.8099044e-09 -3.7483925e-08 8.22528e-09 2.3828932e-08 -390.43441 0 455125 -390.43441 -390.43441 -1.5925474e-09 -3.12434e-09 -3.1307396e-10 -1.3402282e-09 -390.43441 0 Loop time of 1.23685 on 1 procs for 1255 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429054349 -390.434412424 -390.434412424 Force two-norm initial, final = 0.776925 6.86218e-12 Force max component initial, final = 0.74276 3.71525e-12 Final line search alpha, max atom move = 1 3.71525e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0706 | 1.0706 | 1.0706 | 0.0 | 86.56 Neigh | 0.033389 | 0.033389 | 0.033389 | 0.0 | 2.70 Comm | 0.032741 | 0.032741 | 0.032741 | 0.0 | 2.65 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.10 Other | | 0.0986 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 74 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 : 455125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455125 -390.48951 -390.48951 -154.3309 -8.4447162 -21.785362 -432.76261 -390.48951 0 455200 -390.49187 -390.49187 -5.5551424 1.378767 -11.279037 -6.7651572 -390.49187 0 455300 -390.49189 -390.49189 0.1212968 0.16087474 0.1658202 0.03719545 -390.49189 0 455400 -390.49189 -390.49189 0.82376686 1.7096068 -0.19875668 0.9604505 -390.49189 0 455500 -390.49189 -390.49189 0.40935452 0.79809534 0.3758238 0.054144416 -390.49189 0 455600 -390.49189 -390.49189 0.14728521 0.083147988 0.093677488 0.26503015 -390.49189 0 455700 -390.49189 -390.49189 0.026051638 0.01632498 0.0048938701 0.056936066 -390.49189 0 455800 -390.49189 -390.49189 0.00010644494 0.00037136754 -0.00011311809 6.1085369e-05 -390.49189 0 455900 -390.49189 -390.49189 1.1258634e-06 1.5198667e-06 4.3806228e-07 1.4196613e-06 -390.49189 0 456000 -390.49189 -390.49189 -4.7068453e-11 8.7319806e-09 -2.0907565e-08 1.2034379e-08 -390.49189 0 456082 -390.49189 -390.49189 5.8193745e-10 1.6188061e-09 9.153525e-10 -7.8834631e-10 -390.49189 0 Loop time of 0.958371 on 1 procs for 957 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489514895 -390.491893735 -390.491893735 Force two-norm initial, final = 0.536984 2.99274e-12 Force max component initial, final = 0.514691 1.92463e-12 Final line search alpha, max atom move = 1 1.92463e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82899 | 0.82899 | 0.82899 | 0.0 | 86.50 Neigh | 0.026958 | 0.026958 | 0.026958 | 0.0 | 2.81 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 2.61 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.0763 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 456082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456082 -390.53499 -390.53499 -92.883542 -30.389142 15.999782 -264.26127 -390.53499 0 456100 -390.53576 -390.53576 -7.7116701 -10.194704 -7.9627062 -4.9775995 -390.53576 0 456200 -390.53585 -390.53585 -1.8660257 -2.1078395 -2.2789897 -1.2112478 -390.53585 0 456300 -390.53585 -390.53585 0.023421467 0.30537008 0.064606057 -0.29971174 -390.53585 0 456400 -390.53585 -390.53585 -0.036674562 0.0068659774 0.081492423 -0.19838209 -390.53585 0 456500 -390.53585 -390.53585 0.039990387 0.063226326 9.2566175e-05 0.056652268 -390.53585 0 456600 -390.53585 -390.53585 -0.064127694 -0.11837807 0.15170099 -0.225706 -390.53585 0 456700 -390.53585 -390.53585 -0.0059423406 -0.0039084193 -0.003173863 -0.01074474 -390.53585 0 456733 -390.53585 -390.53585 -0.0060949663 -0.0030938052 -0.021437123 0.0062460295 -390.53585 0 Loop time of 0.853325 on 1 procs for 651 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53498811 -390.535853347 -390.535853347 Force two-norm initial, final = 0.32989 3.06599e-05 Force max component initial, final = 0.314222 2.5485e-05 Final line search alpha, max atom move = 1 2.5485e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73829 | 0.73829 | 0.73829 | 0.0 | 86.52 Neigh | 0.034589 | 0.034589 | 0.034589 | 0.0 | 4.05 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.24 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.09 Other | | 0.0604 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 456733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456733 -390.56374 -390.56374 -11.61939 3.1774359 57.0446 -95.080207 -390.56374 0 456800 -390.56383 -390.56383 2.000947 1.9999205 1.8907407 2.1121799 -390.56383 0 456900 -390.56384 -390.56384 -0.084088854 -0.086540996 -0.063884026 -0.10184154 -390.56384 0 457000 -390.56384 -390.56384 -0.094731597 -0.10554608 -0.082432985 -0.096215722 -390.56384 0 457085 -390.56384 -390.56384 -0.0013144816 -0.003722988 -0.0021644837 0.0019440269 -390.56384 0 Loop time of 0.679323 on 1 procs for 352 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.563739652 -390.563835869 -390.563835869 Force two-norm initial, final = 0.134899 1.63268e-05 Force max component initial, final = 0.113041 4.42618e-06 Final line search alpha, max atom move = 1 4.42618e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58649 | 0.58649 | 0.58649 | 0.0 | 86.33 Neigh | 0.0062745 | 0.0062745 | 0.0062745 | 0.0 | 0.92 Comm | 0.0092733 | 0.0092733 | 0.0092733 | 0.0 | 1.37 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.06 Other | | 0.07683 | | | 11.31 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 457085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457085 -390.57542 -390.57542 56.857276 30.698222 88.940444 50.933162 -390.57542 0 457100 -390.57549 -390.57549 -1.3429633 0.32918344 -2.9889451 -1.3691284 -390.57549 0 457200 -390.5755 -390.5755 -0.064570016 -0.1243132 -0.042226602 -0.027170243 -390.5755 0 457300 -390.5755 -390.5755 -0.039791471 -0.059662808 -0.042106186 -0.017605419 -390.5755 0 457400 -390.5755 -390.5755 -0.0035827717 -0.0050106095 -0.0029228072 -0.0028148984 -390.5755 0 457500 -390.5755 -390.5755 0.0028103928 0.0023114692 0.0037164984 0.0024032107 -390.5755 0 457600 -390.5755 -390.5755 3.2812033e-06 1.1757288e-05 -2.1656348e-05 1.974267e-05 -390.5755 0 457683 -390.5755 -390.5755 -7.9141259e-07 -8.1040469e-06 5.0737781e-06 6.5603108e-07 -390.5755 0 Loop time of 1.16916 on 1 procs for 598 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575419477 -390.575495859 -390.575495859 Force two-norm initial, final = 0.130696 1.16129e-08 Force max component initial, final = 0.10574 9.63567e-09 Final line search alpha, max atom move = 1 9.63567e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030387 | 0.030387 | 0.030387 | 0.0 | 2.60 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.05021 | | | 4.29 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 457683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457683 -390.56964 -390.56964 96.902177 11.187955 111.59924 167.91933 -390.56964 0 457700 -390.57012 -390.57012 -68.18289 -87.305424 -48.773181 -68.470066 -390.57012 0 457800 -390.57017 -390.57017 -0.11519069 -0.16860809 0.11479065 -0.29175463 -390.57017 0 457900 -390.57017 -390.57017 0.07751973 -0.046959006 -0.10292264 0.38244084 -390.57017 0 458000 -390.57017 -390.57017 0.0071911514 0.0081547155 0.0088442639 0.004574475 -390.57017 0 458024 -390.57017 -390.57017 0.019525529 0.033282193 0.026325678 -0.0010312838 -390.57017 0 Loop time of 0.726276 on 1 procs for 341 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.569636053 -390.570168512 -390.570168512 Force two-norm initial, final = 0.2523 5.07414e-05 Force max component initial, final = 0.199652 3.95803e-05 Final line search alpha, max atom move = 1 3.95803e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61119 | 0.61119 | 0.61119 | 0.0 | 84.15 Neigh | 0.031208 | 0.031208 | 0.031208 | 0.0 | 4.30 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 1.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.06 Other | | 0.07329 | | | 10.09 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 38 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 : 458024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458024 -390.54565 -390.54565 134.54525 -6.442308 122.1649 287.91316 -390.54565 0 458100 -390.54699 -390.54699 4.2438292 5.1561194 2.6960979 4.8792702 -390.54699 0 458200 -390.54701 -390.54701 -1.8693034 -1.4359746 -1.165814 -3.0061216 -390.54701 0 458300 -390.54701 -390.54701 -0.62179461 -0.49906231 -1.1211917 -0.2451298 -390.54701 0 458400 -390.54701 -390.54701 -0.40536416 -0.66401292 0.4548047 -1.0068843 -390.54701 0 458500 -390.54701 -390.54701 0.13869109 0.057295702 0.21438063 0.14439694 -390.54701 0 458600 -390.54701 -390.54701 -0.10012999 -0.093460194 -0.15894225 -0.047987533 -390.54701 0 458700 -390.54701 -390.54701 -0.0071853561 0.0019547484 -0.022065836 -0.0014449803 -390.54701 0 458800 -390.54701 -390.54701 -0.01196512 0.030365718 -0.055246998 -0.011014081 -390.54701 0 458900 -390.54701 -390.54701 -0.0015785263 -0.0027396726 -0.0035134599 0.0015175536 -390.54701 0 459000 -390.54701 -390.54701 -2.0168335e-05 -2.3511577e-05 -2.2275861e-05 -1.4717567e-05 -390.54701 0 459100 -390.54701 -390.54701 -1.3240447e-05 -1.4498141e-05 -1.4218957e-05 -1.1004243e-05 -390.54701 0 459200 -390.54701 -390.54701 2.2863339e-08 2.5125095e-08 2.6125288e-08 1.7339635e-08 -390.54701 0 459300 -390.54701 -390.54701 -1.6888032e-09 -1.2859057e-09 -3.0457272e-09 -7.3477662e-10 -390.54701 0 459314 -390.54701 -390.54701 8.0405249e-10 4.4888119e-09 9.7022088e-10 -3.0468753e-09 -390.54701 0 Loop time of 2.07096 on 1 procs for 1290 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545651078 -390.547006947 -390.547006947 Force two-norm initial, final = 0.390892 6.6213e-12 Force max component initial, final = 0.342365 5.33954e-12 Final line search alpha, max atom move = 1 5.33954e-12 Iterations, force evaluations = 1290 2579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7945 | 1.7945 | 1.7945 | 0.0 | 86.65 Neigh | 0.042861 | 0.042861 | 0.042861 | 0.0 | 2.07 Comm | 0.059145 | 0.059145 | 0.059145 | 0.0 | 2.86 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.07 Other | | 0.1727 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 65 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 : 459314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459314 -390.50693 -390.50693 199.68616 50.42049 112.66426 435.97374 -390.50693 0 459400 -390.50987 -390.50987 -2.4463329 1.0861528 -6.3777777 -2.0473739 -390.50987 0 459500 -390.50991 -390.50991 0.88952021 0.24354107 1.9733231 0.45169648 -390.50991 0 459600 -390.50991 -390.50991 0.58382873 -0.23968504 0.67404101 1.3171302 -390.50991 0 459700 -390.50991 -390.50991 -0.6492576 -0.49514351 -0.67122552 -0.78140377 -390.50991 0 459800 -390.50991 -390.50991 0.013309529 0.018061669 0.0099567295 0.011910188 -390.50991 0 459900 -390.50991 -390.50991 0.00038748327 0.0003494306 0.00029754326 0.00051547597 -390.50991 0 460000 -390.50991 -390.50991 0.00068001365 0.00039834065 0.0013511791 0.00029052124 -390.50991 0 460100 -390.50991 -390.50991 -8.0308141e-08 4.7375631e-08 -1.7170485e-07 -1.165952e-07 -390.50991 0 460200 -390.50991 -390.50991 2.0462712e-08 2.4683212e-08 3.1770399e-08 4.9345267e-09 -390.50991 0 460268 -390.50991 -390.50991 4.0826655e-09 2.1343298e-09 1.118605e-08 -1.0723836e-09 -390.50991 0 Loop time of 1.24515 on 1 procs for 954 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506930471 -390.50990586 -390.50990586 Force two-norm initial, final = 0.564608 1.37772e-11 Force max component initial, final = 0.518519 1.33072e-11 Final line search alpha, max atom move = 1 1.33072e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98062 | 0.98062 | 0.98062 | 0.0 | 78.76 Neigh | 0.075699 | 0.075699 | 0.075699 | 0.0 | 6.08 Comm | 0.049842 | 0.049842 | 0.049842 | 0.0 | 4.00 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.08 Other | | 0.1378 | | | 11.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 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 : 460268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460268 -390.47826 -390.47826 42.990577 21.922252 -64.830488 171.87997 -390.47826 0 460300 -390.47856 -390.47856 -3.6707717 -0.4206231 0.96602994 -11.557722 -390.47856 0 460400 -390.47858 -390.47858 0.16693517 0.58022865 0.051282319 -0.13070545 -390.47858 0 460500 -390.47858 -390.47858 0.32601543 0.06517312 0.36336928 0.54950388 -390.47858 0 460600 -390.47858 -390.47858 0.31679441 0.054844236 0.59375505 0.30178394 -390.47858 0 460700 -390.47858 -390.47858 -0.085788222 -0.13776436 -0.00046579036 -0.11913452 -390.47858 0 460800 -390.47858 -390.47858 -0.0068283806 -0.0030172021 -0.0082200367 -0.0092479028 -390.47858 0 460900 -390.47858 -390.47858 -0.0020311787 0.0017579372 -0.0065490711 -0.0013024024 -390.47858 0 461000 -390.47858 -390.47858 -0.00030109293 0.0010582893 -0.00068787205 -0.001273696 -390.47858 0 461041 -390.47858 -390.47858 0.00044874615 0.0005491621 0.00051084964 0.00028622671 -390.47858 0 Loop time of 0.820909 on 1 procs for 773 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478255745 -390.4785845 -390.4785845 Force two-norm initial, final = 0.225815 1.38329e-06 Force max component initial, final = 0.204482 6.53365e-07 Final line search alpha, max atom move = 1 6.53365e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71466 | 0.71466 | 0.71466 | 0.0 | 87.06 Neigh | 0.026393 | 0.026393 | 0.026393 | 0.0 | 3.22 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 2.40 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.05915 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 461041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461041 -390.4338 -390.4338 314.94408 154.12461 109.45465 681.25298 -390.4338 0 461100 -390.44081 -390.44081 -4.9685086 -2.9389783 -9.8539858 -2.1125618 -390.44081 0 461200 -390.44101 -390.44101 -4.6481775 2.9403839 -12.504151 -4.3807654 -390.44101 0 461300 -390.44102 -390.44102 -0.90952376 -0.19852837 -0.48769326 -2.0423497 -390.44102 0 461400 -390.44102 -390.44102 0.07300486 -0.023108007 -0.11131666 0.35343924 -390.44102 0 461500 -390.44102 -390.44102 -0.25347433 -0.3730962 -0.16065295 -0.22667385 -390.44102 0 461600 -390.44102 -390.44102 0.010442774 0.0122132 0.013267185 0.0058479369 -390.44102 0 461700 -390.44102 -390.44102 0.0015372318 0.0013206803 0.0015294979 0.0017615171 -390.44102 0 461800 -390.44102 -390.44102 0.00020339396 0.00039133721 3.8206429e-05 0.00018063825 -390.44102 0 461900 -390.44102 -390.44102 4.3232354e-09 5.465386e-08 -1.9066117e-09 -3.9777542e-08 -390.44102 0 461994 -390.44102 -390.44102 1.4415902e-08 1.9670406e-08 1.3108776e-09 2.2266422e-08 -390.44102 0 Loop time of 0.926232 on 1 procs for 953 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 = -390.433798324 -390.4410232 -390.4410232 Force two-norm initial, final = 0.877267 3.63814e-11 Force max component initial, final = 0.810527 2.64907e-11 Final line search alpha, max atom move = 1 2.64907e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78489 | 0.78489 | 0.78489 | 0.0 | 84.74 Neigh | 0.038628 | 0.038628 | 0.038628 | 0.0 | 4.17 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 2.79 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.11 Other | | 0.07565 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 90 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 : 461994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461994 -390.40955 -390.40955 306.55155 182.4069 72.162882 665.08487 -390.40955 0 462000 -390.41414 -390.41414 88.945749 88.413086 61.848449 116.57571 -390.41414 0 462100 -390.4159 -390.4159 -3.1732144 -9.0292159 -3.1376836 2.6472565 -390.4159 0 462200 -390.41591 -390.41591 -0.0060928669 0.21780943 -0.2142578 -0.021830232 -390.41591 0 462300 -390.41591 -390.41591 0.48979539 1.2368487 0.1779874 0.054550019 -390.41591 0 462400 -390.41591 -390.41591 -0.092995751 -0.093774393 -0.097661929 -0.087550931 -390.41591 0 462497 -390.41591 -390.41591 -0.0035811408 -0.00068987075 -0.0067558625 -0.0032976891 -390.41591 0 Loop time of 0.494565 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409548279 -390.415914809 -390.415914809 Force two-norm initial, final = 0.8586 9.04826e-06 Force max component initial, final = 0.791697 8.04671e-06 Final line search alpha, max atom move = 1 8.04671e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40588 | 0.40588 | 0.40588 | 0.0 | 82.07 Neigh | 0.035226 | 0.035226 | 0.035226 | 0.0 | 7.12 Comm | 0.014479 | 0.014479 | 0.014479 | 0.0 | 2.93 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.11 Other | | 0.03836 | | | 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: 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 = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462497 -390.3909 -390.3909 122.36748 29.902795 22.218861 314.98077 -390.3909 0 462500 -390.39101 -390.39101 141.44029 121.85393 123.46585 179.00109 -390.39101 0 462600 -390.39213 -390.39213 -5.5595353 -18.230161 5.8419778 -4.2904225 -390.39213 0 462700 -390.39213 -390.39213 -0.43672407 0.13212976 -0.65904232 -0.78325963 -390.39213 0 462800 -390.39213 -390.39213 -0.015607327 -0.01239422 -0.018800624 -0.015627137 -390.39213 0 462900 -390.39213 -390.39213 0.0011536019 0.010209333 0.0084537887 -0.015202315 -390.39213 0 462951 -390.39213 -390.39213 -0.0062360886 0.0002152161 -0.0083501685 -0.010573313 -390.39213 0 Loop time of 0.435845 on 1 procs for 454 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39090429 -390.392132382 -390.392132382 Force two-norm initial, final = 0.393548 1.63734e-05 Force max component initial, final = 0.375114 1.2591e-05 Final line search alpha, max atom move = 1 1.2591e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3693 | 0.3693 | 0.3693 | 0.0 | 84.73 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 4.66 Comm | 0.011897 | 0.011897 | 0.011897 | 0.0 | 2.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.11 Other | | 0.03378 | | | 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: 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 = 52 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 : 462951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462951 -390.36151 -390.36151 44.086284 -47.06237 12.86613 166.45509 -390.36151 0 463000 -390.36182 -390.36182 2.9430296 2.6118962 3.0577084 3.1594841 -390.36182 0 463100 -390.36182 -390.36182 0.68583882 1.2324824 0.057698117 0.767336 -390.36182 0 463200 -390.36182 -390.36182 0.021673035 0.13416913 0.24767012 -0.31682015 -390.36182 0 463300 -390.36182 -390.36182 0.0012760144 0.0025288609 0.0096118649 -0.0083126826 -390.36182 0 463400 -390.36182 -390.36182 0.0017197698 -0.0025711988 0.0050987967 0.0026317115 -390.36182 0 463500 -390.36182 -390.36182 0.00025840986 0.00020064771 0.0002734559 0.00030112598 -390.36182 0 463600 -390.36182 -390.36182 9.9997536e-06 1.3023365e-05 7.3788559e-06 9.5970397e-06 -390.36182 0 463700 -390.36182 -390.36182 -1.7544995e-08 1.9230447e-09 1.1084354e-08 -6.5642384e-08 -390.36182 0 463762 -390.36182 -390.36182 -7.5755049e-09 -1.1703797e-08 -3.2308707e-09 -7.7918473e-09 -390.36182 0 Loop time of 0.779957 on 1 procs for 811 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361510945 -390.361824451 -390.361824451 Force two-norm initial, final = 0.213818 1.81197e-11 Force max component initial, final = 0.198264 1.39422e-11 Final line search alpha, max atom move = 1 1.39422e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68017 | 0.68017 | 0.68017 | 0.0 | 87.21 Neigh | 0.014729 | 0.014729 | 0.014729 | 0.0 | 1.89 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 2.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.11 Other | | 0.06367 | | | 8.16 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 463762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463762 -390.32671 -390.32671 35.303253 -58.185781 29.834855 134.26069 -390.32671 0 463800 -390.32687 -390.32687 -7.8262012 -13.152192 2.7954178 -13.121829 -390.32687 0 463900 -390.32688 -390.32688 -0.82989727 -0.74453396 -0.99161237 -0.75354548 -390.32688 0 464000 -390.32688 -390.32688 -0.75908856 -0.3971732 -1.1308777 -0.74921478 -390.32688 0 464100 -390.32688 -390.32688 -0.00069439935 -0.0024615878 -0.0029344409 0.0033128307 -390.32688 0 464200 -390.32688 -390.32688 2.2708829e-05 5.2833409e-05 5.9858726e-06 9.3072052e-06 -390.32688 0 464300 -390.32688 -390.32688 1.440505e-07 1.2572307e-06 7.9226211e-08 -9.0430536e-07 -390.32688 0 464400 -390.32688 -390.32688 4.0129995e-09 2.9320615e-09 2.8693753e-09 6.2375618e-09 -390.32688 0 464419 -390.32688 -390.32688 -2.4760902e-09 -2.409649e-09 -2.9770234e-09 -2.0415983e-09 -390.32688 0 Loop time of 0.63704 on 1 procs for 657 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326710338 -390.326878833 -390.326878833 Force two-norm initial, final = 0.181766 7.44368e-12 Force max component initial, final = 0.159926 3.54618e-12 Final line search alpha, max atom move = 1 3.54618e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55526 | 0.55526 | 0.55526 | 0.0 | 87.16 Neigh | 0.011831 | 0.011831 | 0.011831 | 0.0 | 1.86 Comm | 0.016802 | 0.016802 | 0.016802 | 0.0 | 2.64 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.05229 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 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 : 464419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464419 -390.29256 -390.29256 53.91276 -31.66044 42.039679 151.35904 -390.29256 0 464500 -390.29272 -390.29272 0.81115035 3.2304453 -1.7588234 0.96182913 -390.29272 0 464600 -390.29272 -390.29272 0.18139266 0.30157354 0.88795088 -0.64534644 -390.29272 0 464700 -390.29272 -390.29272 -0.16246023 -0.13362403 -0.17814309 -0.17561357 -390.29272 0 464800 -390.29272 -390.29272 0.010381617 0.0091399726 0.0080666679 0.013938211 -390.29272 0 464900 -390.29272 -390.29272 0.0009785409 0.00096981339 -0.0030515032 0.0050173125 -390.29272 0 465000 -390.29272 -390.29272 0.00013621735 0.00014687665 0.00018680995 7.4965452e-05 -390.29272 0 465100 -390.29272 -390.29272 -5.3777468e-06 -2.4518732e-06 -2.7657917e-07 -1.3404788e-05 -390.29272 0 465200 -390.29272 -390.29272 9.9479827e-09 -1.3681134e-07 1.848506e-08 1.4817023e-07 -390.29272 0 465300 -390.29272 -390.29272 -3.0110905e-09 -2.3366703e-09 -4.208349e-09 -2.4882521e-09 -390.29272 0 465353 -390.29272 -390.29272 7.791285e-10 2.5663664e-09 9.7339307e-10 -1.2023739e-09 -390.29272 0 Loop time of 0.869548 on 1 procs for 934 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292562791 -390.292724583 -390.292724583 Force two-norm initial, final = 0.19358 3.74346e-12 Force max component initial, final = 0.180301 3.0575e-12 Final line search alpha, max atom move = 1 3.0575e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74869 | 0.74869 | 0.74869 | 0.0 | 86.10 Neigh | 0.012249 | 0.012249 | 0.012249 | 0.0 | 1.41 Comm | 0.022482 | 0.022482 | 0.022482 | 0.0 | 2.59 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.10 Other | | 0.0851 | | | 9.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 465353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465353 -390.26511 -390.26511 74.06915 6.942301 37.24258 178.02257 -390.26511 0 465400 -390.26528 -390.26528 4.0900589 -6.7552868 3.2151407 15.810323 -390.26528 0 465500 -390.26529 -390.26529 0.51162946 0.29590522 0.44602451 0.79295866 -390.26529 0 465600 -390.26529 -390.26529 0.46279362 0.97423661 0.36888522 0.045259043 -390.26529 0 465700 -390.26529 -390.26529 0.25208634 0.48036461 -0.19586687 0.47176129 -390.26529 0 465800 -390.26529 -390.26529 -0.19008574 -0.23760014 -0.26278488 -0.069872216 -390.26529 0 465900 -390.26529 -390.26529 -0.061873027 -0.28292936 0.19561588 -0.098305605 -390.26529 0 466000 -390.26529 -390.26529 -9.1962455e-05 0.0021226376 -0.0043443428 0.0019458178 -390.26529 0 466100 -390.26529 -390.26529 -1.0629401e-05 3.5646204e-05 2.7413772e-05 -9.494818e-05 -390.26529 0 466200 -390.26529 -390.26529 -2.3217754e-07 -2.3244876e-07 -2.1385363e-07 -2.5023022e-07 -390.26529 0 466293 -390.26529 -390.26529 1.9308903e-09 4.6680369e-09 1.3295199e-09 -2.0488596e-10 -390.26529 0 Loop time of 0.928749 on 1 procs for 940 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265107395 -390.265288289 -390.265288289 Force two-norm initial, final = 0.218765 6.16046e-12 Force max component initial, final = 0.212078 5.56167e-12 Final line search alpha, max atom move = 1 5.56167e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80718 | 0.80718 | 0.80718 | 0.0 | 86.91 Neigh | 0.018485 | 0.018485 | 0.018485 | 0.0 | 1.99 Comm | 0.024414 | 0.024414 | 0.024414 | 0.0 | 2.63 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.10 Other | | 0.07757 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 466293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466293 -390.24896 -390.24896 91.483062 52.387569 25.694526 196.36709 -390.24896 0 466300 -390.24907 -390.24907 -11.892794 14.982866 -5.8367849 -44.824462 -390.24907 0 466400 -390.24915 -390.24915 -0.16738749 -0.63170949 0.12469043 0.0048565723 -390.24915 0 466500 -390.24915 -390.24915 -0.135458 0.019588627 -0.32779329 -0.098169339 -390.24915 0 466600 -390.24915 -390.24915 0.30749168 0.21133604 0.32132869 0.38981031 -390.24915 0 466700 -390.24915 -390.24915 0.070733219 0.18433382 0.064866363 -0.03700053 -390.24915 0 466800 -390.24915 -390.24915 0.030127559 0.0056192584 0.067171662 0.017591757 -390.24915 0 466900 -390.24915 -390.24915 0.002946191 0.0030212549 0.0040228373 0.0017944807 -390.24915 0 466982 -390.24915 -390.24915 0.002302629 0.0033570007 -0.0012650632 0.0048159493 -390.24915 0 Loop time of 0.666569 on 1 procs for 689 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.248960169 -390.249152956 -390.249152956 Force two-norm initial, final = 0.245401 1.67473e-05 Force max component initial, final = 0.233955 5.73767e-06 Final line search alpha, max atom move = 1 5.73767e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55448 | 0.55448 | 0.55448 | 0.0 | 83.18 Neigh | 0.0133 | 0.0133 | 0.0133 | 0.0 | 2.00 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 4.43 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.11 Other | | 0.06842 | | | 10.26 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 466982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466982 -390.24617 -390.24617 94.335619 83.051646 13.517642 186.43757 -390.24617 0 467000 -390.24628 -390.24628 -9.4538208 -11.869047 -6.2126492 -10.279766 -390.24628 0 467100 -390.24632 -390.24632 1.4063484 1.897501 1.1670263 1.154518 -390.24632 0 467200 -390.24633 -390.24633 -0.54768761 -1.0123609 -0.2699889 -0.36071303 -390.24633 0 467300 -390.24633 -390.24633 -0.13226446 -0.12561251 -0.077046411 -0.19413445 -390.24633 0 467400 -390.24633 -390.24633 -0.034967853 -0.034913519 -0.010950571 -0.059039468 -390.24633 0 467500 -390.24633 -390.24633 -0.023601027 -0.038311788 0.016837142 -0.049328435 -390.24633 0 467600 -390.24633 -390.24633 -0.0063716619 -0.0044485157 -0.0058501593 -0.0088163106 -390.24633 0 467700 -390.24633 -390.24633 0.010843902 0.026128862 -0.0010104823 0.0074133275 -390.24633 0 467800 -390.24633 -390.24633 0.00049657061 0.0003480376 0.0006627415 0.00047893274 -390.24633 0 467900 -390.24633 -390.24633 6.8544724e-08 2.8319661e-07 7.5988472e-07 -8.3744715e-07 -390.24633 0 468000 -390.24633 -390.24633 -2.2138825e-08 1.0866591e-08 4.0935536e-08 -1.182186e-07 -390.24633 0 468100 -390.24633 -390.24633 -1.4523678e-08 1.9287994e-09 -1.2885207e-08 -3.2614627e-08 -390.24633 0 468136 -390.24633 -390.24633 -6.0544845e-09 -9.8984218e-09 -6.671426e-09 -1.5936057e-09 -390.24633 0 Loop time of 1.08129 on 1 procs for 1154 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.246170104 -390.246326241 -390.246326241 Force two-norm initial, final = 0.24461 1.4518e-11 Force max component initial, final = 0.222154 1.17954e-11 Final line search alpha, max atom move = 1 1.17954e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94262 | 0.94262 | 0.94262 | 0.0 | 87.17 Neigh | 0.02395 | 0.02395 | 0.02395 | 0.0 | 2.21 Comm | 0.028349 | 0.028349 | 0.028349 | 0.0 | 2.62 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.11 Other | | 0.08497 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 60 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 : 468136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468136 -390.2554 -390.2554 76.519107 82.690606 4.6482159 142.2185 -390.2554 0 468200 -390.25548 -390.25548 -3.0825755 -1.560476 -2.166857 -5.5203934 -390.25548 0 468300 -390.25549 -390.25549 0.251543 0.16267379 0.21381802 0.37813719 -390.25549 0 468400 -390.25549 -390.25549 0.19070408 0.18012753 0.035105951 0.35687877 -390.25549 0 468500 -390.25549 -390.25549 -1.0444201 -1.2666795 -1.2682191 -0.59836177 -390.25549 0 468600 -390.25549 -390.25549 -0.051731759 -0.096152581 0.021018442 -0.080061138 -390.25549 0 468700 -390.25549 -390.25549 -0.015672006 0.0053425354 -0.030186173 -0.02217238 -390.25549 0 468785 -390.25549 -390.25549 0.01094959 -0.0010146936 0.01737795 0.016485514 -390.25549 0 Loop time of 0.667355 on 1 procs for 649 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.255402987 -390.255488537 -390.255488537 Force two-norm initial, final = 0.19694 3.20847e-05 Force max component initial, final = 0.169485 2.07134e-05 Final line search alpha, max atom move = 1 2.07134e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59019 | 0.59019 | 0.59019 | 0.0 | 88.44 Neigh | 0.012246 | 0.012246 | 0.012246 | 0.0 | 1.83 Comm | 0.015804 | 0.015804 | 0.015804 | 0.0 | 2.37 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.10 Other | | 0.04836 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 468785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468785 -390.27273 -390.27273 56.790546 72.109403 4.2875435 93.97469 -390.27273 0 468800 -390.27277 -390.27277 9.8806723 5.1397058 14.152856 10.349455 -390.27277 0 468900 -390.27279 -390.27279 1.1873178 2.4757851 0.85538603 0.23078227 -390.27279 0 469000 -390.27279 -390.27279 0.60703605 -0.25658741 1.2095365 0.86815901 -390.27279 0 469100 -390.27279 -390.27279 0.13931203 0.0095796442 0.26934247 0.13901399 -390.27279 0 469200 -390.27279 -390.27279 0.0080180246 -0.031388452 -0.001344977 0.056787503 -390.27279 0 469300 -390.27279 -390.27279 0.0054152496 0.0071188628 0.005337404 0.0037894821 -390.27279 0 469400 -390.27279 -390.27279 -2.0638098e-05 -1.7687855e-05 -2.0502902e-05 -2.3723538e-05 -390.27279 0 469500 -390.27279 -390.27279 -9.2948651e-09 8.9791849e-09 -3.1408908e-08 -5.4548723e-09 -390.27279 0 469600 -390.27279 -390.27279 1.6231945e-09 1.7010491e-09 -5.3766655e-10 3.706201e-09 -390.27279 0 469666 -390.27279 -390.27279 4.4292059e-10 -5.3909247e-10 2.4346783e-09 -5.6682406e-10 -390.27279 0 Loop time of 0.932131 on 1 procs for 881 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272734155 -390.272787183 -390.272787183 Force two-norm initial, final = 0.142944 4.14898e-12 Force max component initial, final = 0.112003 2.90212e-12 Final line search alpha, max atom move = 1 2.90212e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 87.93 Neigh | 0.0084527 | 0.0084527 | 0.0084527 | 0.0 | 0.91 Comm | 0.022768 | 0.022768 | 0.022768 | 0.0 | 2.44 Output | 0.011963 | 0.011963 | 0.011963 | 0.0 | 1.28 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.06849 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 469666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469666 -390.29298 -390.29298 42.567082 63.602604 18.97059 45.128052 -390.29298 0 469700 -390.29303 -390.29303 -0.4634132 -1.1594265 0.083455855 -0.31426892 -390.29303 0 469800 -390.29303 -390.29303 -0.077225468 -0.074442513 -0.081233266 -0.076000625 -390.29303 0 469900 -390.29304 -390.29304 -0.041169598 -0.0514002 -0.025836212 -0.046272381 -390.29304 0 470000 -390.29304 -390.29304 -0.099639286 -0.20146479 -0.059595024 -0.037858041 -390.29304 0 470100 -390.29304 -390.29304 0.045617696 0.05680938 0.0327931 0.047250608 -390.29304 0 470200 -390.29304 -390.29304 0.0023944681 0.0025009022 0.0025826989 0.0020998032 -390.29304 0 470300 -390.29304 -390.29304 0.0009931249 -0.00079883018 0.0017632549 0.00201495 -390.29304 0 470400 -390.29304 -390.29304 2.5255905e-05 5.2445575e-05 -0.00019834305 0.00022166519 -390.29304 0 470500 -390.29304 -390.29304 1.2855299e-05 4.5192241e-05 -1.968762e-06 -4.6575818e-06 -390.29304 0 470588 -390.29304 -390.29304 -1.9065699e-09 4.6403101e-09 -1.877619e-08 8.4161703e-09 -390.29304 0 Loop time of 0.907231 on 1 procs for 922 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292977789 -390.293035131 -390.293035131 Force two-norm initial, final = 0.0998121 2.47183e-10 Force max component initial, final = 0.0758098 6.07122e-11 Final line search alpha, max atom move = 1 6.07122e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80908 | 0.80908 | 0.80908 | 0.0 | 89.18 Neigh | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.10 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 2.68 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.03 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.10 Other | | 0.07173 | | | 7.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 470588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470588 -390.31117 -390.31117 17.158906 40.433988 37.391158 -26.348427 -390.31117 0 470600 -390.31131 -390.31131 0.21971633 -6.9243861 4.8513295 2.7322056 -390.31131 0 470700 -390.31131 -390.31131 -0.31106848 -0.28255456 -0.27038554 -0.38026534 -390.31131 0 470800 -390.31131 -390.31131 -0.33582198 -0.34670403 -0.2328202 -0.4279417 -390.31131 0 470900 -390.31131 -390.31131 -0.24033876 -0.096458111 -0.18386667 -0.44069149 -390.31131 0 471000 -390.31131 -390.31131 -0.10850242 -0.033240463 -0.22078725 -0.071479549 -390.31131 0 471100 -390.31131 -390.31131 -0.016718424 -0.025486934 -0.0084986148 -0.016169725 -390.31131 0 471200 -390.31131 -390.31131 -0.0050541507 0.0056682321 -0.01381489 -0.0070157942 -390.31131 0 471300 -390.31131 -390.31131 -0.00041752665 -0.00043042278 -0.00041422242 -0.00040793477 -390.31131 0 471400 -390.31131 -390.31131 -1.3832734e-07 -1.58426e-07 -1.5952861e-07 -9.7027413e-08 -390.31131 0 471500 -390.31131 -390.31131 2.6639086e-09 -8.0152822e-10 7.8161363e-09 9.7711773e-10 -390.31131 0 471596 -390.31131 -390.31131 -7.899898e-11 -2.4698393e-10 -1.3703776e-10 1.4702475e-10 -390.31131 0 Loop time of 0.974261 on 1 procs for 1008 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311168407 -390.311313161 -390.311313161 Force two-norm initial, final = 0.0840498 8.58097e-13 Force max component initial, final = 0.0481966 2.94393e-13 Final line search alpha, max atom move = 1 2.94393e-13 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86153 | 0.86153 | 0.86153 | 0.0 | 88.43 Neigh | 0.008388 | 0.008388 | 0.008388 | 0.0 | 0.86 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 2.70 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.11 Other | | 0.07676 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 471596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471596 -390.32494 -390.32494 -54.867843 -24.618951 31.000562 -170.98514 -390.32494 0 471600 -390.32516 -390.32516 -313.3386 -335.38649 -479.18277 -125.44656 -390.32516 0 471700 -390.32572 -390.32572 -4.5432885 -3.5444493 -5.4739156 -4.6115006 -390.32572 0 471800 -390.32572 -390.32572 -0.79441597 -1.5383825 -0.99429207 0.14942666 -390.32572 0 471900 -390.32572 -390.32572 -0.17930291 -0.37523624 -0.065487771 -0.097184726 -390.32572 0 472000 -390.32572 -390.32572 0.28571424 0.12532781 0.41374363 0.31807129 -390.32572 0 472100 -390.32572 -390.32572 0.056363787 0.081067126 0.11382866 -0.025804427 -390.32572 0 472200 -390.32572 -390.32572 0.024810964 0.034167098 0.010689867 0.029575929 -390.32572 0 472215 -390.32572 -390.32572 -0.024993576 -0.023630004 -0.011347243 -0.040003482 -390.32572 0 Loop time of 0.578656 on 1 procs for 619 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324936626 -390.325724605 -390.325724605 Force two-norm initial, final = 0.223586 8.6606e-05 Force max component initial, final = 0.203811 4.76864e-05 Final line search alpha, max atom move = 1 4.76864e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49242 | 0.49242 | 0.49242 | 0.0 | 85.10 Neigh | 0.022128 | 0.022128 | 0.022128 | 0.0 | 3.82 Comm | 0.016294 | 0.016294 | 0.016294 | 0.0 | 2.82 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.11 Other | | 0.04704 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 47 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 : 472215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472215 -390.33866 -390.33866 -217.18377 -165.09298 -14.517772 -471.94056 -390.33866 0 472300 -390.34421 -390.34421 3.3376624 7.3227378 -1.55752 4.2477695 -390.34421 0 472400 -390.34438 -390.34438 -0.60504445 -1.3687462 0.54437504 -0.99076222 -390.34438 0 472500 -390.34438 -390.34438 -0.58818676 -0.76029453 -1.2416681 0.23740238 -390.34438 0 472600 -390.34438 -390.34438 2.0067444 1.3888971 2.9367948 1.6945413 -390.34438 0 472700 -390.34438 -390.34438 -0.0003430158 -0.012974813 0.010591039 0.0013547269 -390.34438 0 472800 -390.34438 -390.34438 0.010587932 0.015134579 0.008700034 0.0079291829 -390.34438 0 472900 -390.34438 -390.34438 0.0012739507 0.001280456 0.0036998671 -0.0011584709 -390.34438 0 473000 -390.34438 -390.34438 -6.5311927e-08 4.60629e-07 2.6857903e-07 -9.2514381e-07 -390.34438 0 473100 -390.34438 -390.34438 -7.7776234e-09 -7.0032864e-09 1.1687622e-08 -2.8017205e-08 -390.34438 0 473200 -390.34438 -390.34438 5.694161e-09 1.2099542e-08 1.8395186e-10 4.7989893e-09 -390.34438 0 473276 -390.34438 -390.34438 -1.6889075e-09 -1.6419086e-09 -1.3096873e-09 -2.1151265e-09 -390.34438 0 Loop time of 1.07224 on 1 procs for 1061 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338664641 -390.344384375 -390.344384375 Force two-norm initial, final = 0.619238 3.69745e-12 Force max component initial, final = 0.562462 2.52095e-12 Final line search alpha, max atom move = 1 2.52095e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9295 | 0.9295 | 0.9295 | 0.0 | 86.69 Neigh | 0.030439 | 0.030439 | 0.030439 | 0.0 | 2.84 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.55 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.11 Other | | 0.08359 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 77 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 : 473276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473276 -390.37377 -390.37377 -337.66204 -223.48833 -87.943187 -701.5546 -390.37377 0 473300 -390.38231 -390.38231 63.265519 80.267925 78.412236 31.116397 -390.38231 0 473400 -390.38369 -390.38369 6.2600303 7.0417318 5.1486341 6.5897249 -390.38369 0 473500 -390.38376 -390.38376 0.0013060456 0.12395265 -0.47212769 0.35209317 -390.38376 0 473600 -390.38377 -390.38377 2.7633959 4.0975063 3.1758425 1.016839 -390.38377 0 473700 -390.38377 -390.38377 0.1361025 0.17078514 0.10554195 0.13198042 -390.38377 0 473800 -390.38377 -390.38377 0.0063019447 -0.005666109 0.023511052 0.0010608912 -390.38377 0 473859 -390.38377 -390.38377 -0.0021322669 -0.0027868089 -0.0016768566 -0.0019331353 -390.38377 0 Loop time of 0.664732 on 1 procs for 583 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373773586 -390.383765659 -390.383765659 Force two-norm initial, final = 0.914527 5.28338e-06 Force max component initial, final = 0.835576 3.31676e-06 Final line search alpha, max atom move = 1 3.31676e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55776 | 0.55776 | 0.55776 | 0.0 | 83.91 Neigh | 0.040384 | 0.040384 | 0.040384 | 0.0 | 6.08 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 2.64 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.09 Other | | 0.04832 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 94 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 : 473859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473859 -390.42718 -390.42718 -264.67423 -90.230262 -130.89985 -572.89257 -390.42718 0 473900 -390.43173 -390.43173 -37.032834 -29.794821 -5.6986332 -75.605046 -390.43173 0 474000 -390.43211 -390.43211 0.51473807 1.3616102 -1.1210413 1.3036454 -390.43211 0 474100 -390.43211 -390.43211 0.56527033 0.75211476 0.79321681 0.15047943 -390.43211 0 474200 -390.43211 -390.43211 -0.093876123 -0.12757157 -0.097170572 -0.056886227 -390.43211 0 474300 -390.43211 -390.43211 0.048635312 0.05364188 0.044750397 0.047513658 -390.43211 0 474369 -390.43211 -390.43211 0.00043098552 0.00030383165 -0.00014419644 0.0011333214 -390.43211 0 Loop time of 0.564909 on 1 procs for 510 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42718046 -390.432113546 -390.432113546 Force two-norm initial, final = 0.733233 3.20497e-06 Force max component initial, final = 0.681791 1.34885e-06 Final line search alpha, max atom move = 1 1.34885e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48236 | 0.48236 | 0.48236 | 0.0 | 85.39 Neigh | 0.027793 | 0.027793 | 0.027793 | 0.0 | 4.92 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 2.53 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.03984 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 474369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474369 -390.47101 -390.47101 -184.30862 -12.235766 -133.00566 -407.68444 -390.47101 0 474400 -390.47301 -390.47301 -13.979889 -14.852198 -0.53079574 -26.556673 -390.47301 0 474500 -390.47322 -390.47322 -0.91375601 -0.0012825963 -1.3882716 -1.3517138 -390.47322 0 474600 -390.47323 -390.47323 -0.093645557 0.21422338 0.0083224957 -0.50348255 -390.47323 0 474700 -390.47323 -390.47323 -0.013480565 0.016579944 0.068850343 -0.12587198 -390.47323 0 474800 -390.47323 -390.47323 -0.00048340401 -0.0013022079 -0.0015662862 0.0014182821 -390.47323 0 474818 -390.47323 -390.47323 -0.00087167447 -0.00049621938 -0.0014387372 -0.00068006686 -390.47323 0 Loop time of 0.445912 on 1 procs for 449 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471013947 -390.47322691 -390.47322691 Force two-norm initial, final = 0.528216 2.04024e-06 Force max component initial, final = 0.484948 1.7111e-06 Final line search alpha, max atom move = 1 1.7111e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36669 | 0.36669 | 0.36669 | 0.0 | 82.23 Neigh | 0.031035 | 0.031035 | 0.031035 | 0.0 | 6.96 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 2.90 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.10 Other | | 0.03472 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 79 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 : 474818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474818 -390.5002 -390.5002 -132.87651 -29.036817 -102.45142 -267.14129 -390.5002 0 474900 -390.50108 -390.50108 2.4583457 3.0878922 1.592018 2.6951269 -390.50108 0 475000 -390.50109 -390.50109 -0.43605149 0.3973223 -1.1424189 -0.56305782 -390.50109 0 475100 -390.50109 -390.50109 -0.07202608 -0.10598154 -0.043289148 -0.066807549 -390.50109 0 475200 -390.50109 -390.50109 0.1875313 0.14539937 0.17283847 0.24435606 -390.50109 0 475300 -390.50109 -390.50109 -0.0069785767 -0.0094007494 -0.0051788916 -0.006356089 -390.50109 0 475386 -390.50109 -390.50109 0.00078510855 0.004862692 0.00081492044 -0.0033222868 -390.50109 0 Loop time of 0.599197 on 1 procs for 568 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500201326 -390.501092914 -390.501092914 Force two-norm initial, final = 0.353257 7.23641e-06 Force max component initial, final = 0.317675 5.78088e-06 Final line search alpha, max atom move = 1 5.78088e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50502 | 0.50502 | 0.50502 | 0.0 | 84.28 Neigh | 0.019039 | 0.019039 | 0.019039 | 0.0 | 3.18 Comm | 0.01457 | 0.01457 | 0.01457 | 0.0 | 2.43 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.09 Other | | 0.05993 | | | 10.00 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 475386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475386 -390.51438 -390.51438 -63.21258 -22.46306 -55.657389 -111.51729 -390.51438 0 475400 -390.51448 -390.51448 -1.8823932 6.4216714 -7.3711391 -4.6977118 -390.51448 0 475500 -390.51451 -390.51451 0.20756692 0.19232544 0.05415191 0.37622343 -390.51451 0 475600 -390.51451 -390.51451 -0.097704492 -0.18179783 -0.30126285 0.1899472 -390.51451 0 475700 -390.51451 -390.51451 -0.013978277 -0.07511334 0.078506291 -0.045327781 -390.51451 0 475800 -390.51451 -390.51451 -0.0054168324 -0.011681333 0.0036056024 -0.0081747668 -390.51451 0 475900 -390.51451 -390.51451 -0.0032233649 -0.0047560897 -0.0044208617 -0.00049314323 -390.51451 0 476000 -390.51451 -390.51451 -0.013582556 -0.022324361 0.007934129 -0.026357434 -390.51451 0 476100 -390.51451 -390.51451 0.0068936435 0.018005528 0.008869281 -0.0061938784 -390.51451 0 476200 -390.51451 -390.51451 7.9640985e-05 0.00016829151 -0.00016828049 0.00023891193 -390.51451 0 476300 -390.51451 -390.51451 8.1995287e-07 1.3598355e-06 8.0143879e-07 2.9858428e-07 -390.51451 0 476313 -390.51451 -390.51451 -1.2880885e-08 2.9704737e-08 -3.1451153e-08 -3.6896239e-08 -390.51451 0 Loop time of 0.862212 on 1 procs for 927 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514377422 -390.514506264 -390.514506264 Force two-norm initial, final = 0.154141 1.35855e-10 Force max component initial, final = 0.132586 4.38664e-11 Final line search alpha, max atom move = 1 4.38664e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75995 | 0.75995 | 0.75995 | 0.0 | 88.14 Neigh | 0.0098557 | 0.0098557 | 0.0098557 | 0.0 | 1.14 Comm | 0.021963 | 0.021963 | 0.021963 | 0.0 | 2.55 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.11 Other | | 0.06933 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 476313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476313 -390.51261 -390.51261 28.107977 21.24704 -2.8481037 65.924993 -390.51261 0 476400 -390.5127 -390.5127 -0.48979033 0.77262832 -1.6153282 -0.6266711 -390.5127 0 476500 -390.5127 -390.5127 -0.38863946 0.20751884 -0.57371733 -0.79971988 -390.5127 0 476600 -390.5127 -390.5127 -0.30648782 -0.40024098 -0.60763334 0.088410857 -390.5127 0 476700 -390.5127 -390.5127 0.12453862 0.08848787 0.15514956 0.12997844 -390.5127 0 476800 -390.5127 -390.5127 0.00088337654 0.0022133379 0.0022910601 -0.0018542683 -390.5127 0 476833 -390.5127 -390.5127 -0.013073879 -0.014045103 -0.015028746 -0.010147787 -390.5127 0 Loop time of 0.479896 on 1 procs for 520 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512610465 -390.512702438 -390.512702438 Force two-norm initial, final = 0.0890263 2.79341e-05 Force max component initial, final = 0.0783731 1.78675e-05 Final line search alpha, max atom move = 1 1.78675e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42239 | 0.42239 | 0.42239 | 0.0 | 88.02 Neigh | 0.0064769 | 0.0064769 | 0.0064769 | 0.0 | 1.35 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 2.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.03807 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 476833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476833 -390.49402 -390.49402 114.234 48.316127 48.638513 245.74736 -390.49402 0 476900 -390.49489 -390.49489 -5.2154392 -12.998113 1.7757219 -4.423927 -390.49489 0 477000 -390.49491 -390.49491 0.19952089 0.25722502 0.24206699 0.099270657 -390.49491 0 477100 -390.49491 -390.49491 0.2323557 0.1631852 0.15795539 0.37592652 -390.49491 0 477200 -390.49491 -390.49491 0.0061328674 0.037588758 0.040698842 -0.059888998 -390.49491 0 477300 -390.49491 -390.49491 0.073870701 0.064553933 0.057186485 0.099871685 -390.49491 0 477400 -390.49491 -390.49491 0.00032601398 0.010005148 -0.030983116 0.02195601 -390.49491 0 477500 -390.49491 -390.49491 -0.011007907 -0.012272427 -0.015417404 -0.00533389 -390.49491 0 477600 -390.49491 -390.49491 -0.011659424 -0.0098510607 -0.015114165 -0.010013046 -390.49491 0 477700 -390.49491 -390.49491 -0.0017203032 -0.00056206163 -0.0042971851 -0.0003016629 -390.49491 0 477800 -390.49491 -390.49491 -0.0037042783 -0.001746401 -0.0048071644 -0.0045592693 -390.49491 0 477900 -390.49491 -390.49491 0.0001107856 -9.7358273e-06 5.2286961e-05 0.00028980566 -390.49491 0 478000 -390.49491 -390.49491 -3.9102891e-07 4.5590458e-06 -1.1224656e-06 -4.6096669e-06 -390.49491 0 478100 -390.49491 -390.49491 4.8721688e-10 -9.951765e-09 3.846438e-09 7.5669776e-09 -390.49491 0 478171 -390.49491 -390.49491 -2.6368782e-09 -1.2986861e-09 -8.5733398e-09 1.9613912e-09 -390.49491 0 Loop time of 1.25233 on 1 procs for 1338 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494018242 -390.494911288 -390.494911288 Force two-norm initial, final = 0.320206 1.09281e-11 Force max component initial, final = 0.292161 1.01939e-11 Final line search alpha, max atom move = 1 1.01939e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 86.96 Neigh | 0.022004 | 0.022004 | 0.022004 | 0.0 | 1.76 Comm | 0.034673 | 0.034673 | 0.034673 | 0.0 | 2.77 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.10 Other | | 0.1051 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 56 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 : 478171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478171 -390.45977 -390.45977 168.66149 17.355766 78.984139 409.64456 -390.45977 0 478200 -390.46193 -390.46193 17.064989 45.32664 -4.8326484 10.700977 -390.46193 0 478300 -390.46204 -390.46204 -0.883163 -0.2482983 0.99049109 -3.3916818 -390.46204 0 478400 -390.46204 -390.46204 0.15543768 0.17052604 0.21819504 0.077591945 -390.46204 0 478500 -390.46204 -390.46204 0.079774566 0.01101704 0.28886378 -0.060557121 -390.46204 0 478600 -390.46204 -390.46204 0.0059876477 -0.012797454 0.013348392 0.017412006 -390.46204 0 478700 -390.46204 -390.46204 0.0069451145 0.010032605 0.0057745401 0.0050281979 -390.46204 0 478800 -390.46204 -390.46204 0.0017893275 -0.00012511965 0.0059054818 -0.00041237957 -390.46204 0 478900 -390.46204 -390.46204 -0.00016921508 -1.4714239e-05 -0.0009943301 0.0005013991 -390.46204 0 479000 -390.46204 -390.46204 -2.4989004e-06 -2.2247995e-06 -2.4031785e-06 -2.8687231e-06 -390.46204 0 479100 -390.46204 -390.46204 -3.9213585e-09 -7.4117803e-09 -8.0260863e-10 -3.5496865e-09 -390.46204 0 479200 -390.46204 -390.46204 1.1536119e-08 1.0339343e-08 1.2956041e-08 1.1312973e-08 -390.46204 0 479268 -390.46204 -390.46204 3.8390216e-09 -3.5516164e-09 1.1016325e-08 4.0523561e-09 -390.46204 0 Loop time of 1.06287 on 1 procs for 1097 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459766389 -390.462041231 -390.462041231 Force two-norm initial, final = 0.522336 1.51095e-11 Force max component initial, final = 0.487084 1.31009e-11 Final line search alpha, max atom move = 1 1.31009e-11 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91924 | 0.91924 | 0.91924 | 0.0 | 86.49 Neigh | 0.025993 | 0.025993 | 0.025993 | 0.0 | 2.45 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 2.69 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.11 Other | | 0.08774 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 61 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 : 479268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479268 -390.41416 -390.41416 239.23379 30.326524 100.80128 586.57356 -390.41416 0 479300 -390.4185 -390.4185 -86.67124 -121.4537 -44.990727 -93.569295 -390.4185 0 479400 -390.4188 -390.4188 1.1384359 1.6257464 0.94047243 0.84908877 -390.4188 0 479500 -390.4188 -390.4188 -0.44740783 -0.81566398 0.015936143 -0.54249566 -390.4188 0 479600 -390.4188 -390.4188 -0.24233983 -0.10948789 -0.41488905 -0.20264255 -390.4188 0 479700 -390.4188 -390.4188 -0.072359784 -0.1004364 -0.13140978 0.014766826 -390.4188 0 479800 -390.4188 -390.4188 -0.0032865723 -0.0076003412 -0.0018600537 -0.00039932217 -390.4188 0 479900 -390.4188 -390.4188 -0.0049093967 -0.008304289 -0.0077762626 0.0013523615 -390.4188 0 480000 -390.4188 -390.4188 -7.986542e-06 -1.8208775e-05 5.2344193e-06 -1.0985271e-05 -390.4188 0 480100 -390.4188 -390.4188 -8.5296495e-06 -5.2389442e-06 -1.1519085e-05 -8.8309196e-06 -390.4188 0 480200 -390.4188 -390.4188 1.3341291e-07 1.5811103e-07 1.2046226e-07 1.2166545e-07 -390.4188 0 480298 -390.4188 -390.4188 3.3371223e-09 1.4870617e-09 3.6015954e-09 4.9227098e-09 -390.4188 0 Loop time of 1.26675 on 1 procs for 1030 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414158337 -390.41880413 -390.41880413 Force two-norm initial, final = 0.743112 9.35357e-12 Force max component initial, final = 0.697606 5.85387e-12 Final line search alpha, max atom move = 1 5.85387e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 88.07 Neigh | 0.029628 | 0.029628 | 0.029628 | 0.0 | 2.34 Comm | 0.029325 | 0.029325 | 0.029325 | 0.0 | 2.32 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.09 Other | | 0.09076 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 72 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 : 480298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480298 -390.36975 -390.36975 351.1034 167.62842 113.8219 771.85988 -390.36975 0 480300 -390.37022 -390.37022 -32.418719 20.008634 32.544092 -149.80888 -390.37022 0 480400 -390.37841 -390.37841 2.4401149 2.7461361 4.2771771 0.29703148 -390.37841 0 480500 -390.37845 -390.37845 -0.88677804 0.032048715 -1.7026053 -0.98977753 -390.37845 0 480600 -390.37845 -390.37845 -0.87390523 -0.81425197 -1.2545132 -0.55295058 -390.37845 0 480700 -390.37846 -390.37846 0.89286166 0.44343003 1.3715021 0.86365287 -390.37846 0 480800 -390.37846 -390.37846 0.32110779 0.55982457 0.12046181 0.28303699 -390.37846 0 480900 -390.37846 -390.37846 0.28717975 0.38527164 0.043164359 0.43310325 -390.37846 0 481000 -390.37846 -390.37846 0.14696961 0.15523162 0.20537807 0.080299147 -390.37846 0 481100 -390.37846 -390.37846 0.020549934 0.035538364 0.0018292502 0.024282188 -390.37846 0 481200 -390.37846 -390.37846 0.062742314 -0.024375958 0.12560216 0.087000743 -390.37846 0 481300 -390.37846 -390.37846 0.0030280156 0.0021075349 0.0032955661 0.0036809456 -390.37846 0 481400 -390.37846 -390.37846 -8.7058771e-06 0.00069342565 -0.00052309271 -0.00019645057 -390.37846 0 481500 -390.37846 -390.37846 2.9508244e-08 -1.2810256e-07 2.4319668e-07 -2.6569391e-08 -390.37846 0 481600 -390.37846 -390.37846 -1.9966227e-09 1.0275062e-07 -2.7478056e-08 -8.1262432e-08 -390.37846 0 481700 -390.37846 -390.37846 2.7672104e-09 2.6617124e-09 1.7876061e-09 3.8523127e-09 -390.37846 0 481760 -390.37846 -390.37846 -5.2690073e-09 -5.7021437e-09 -2.5482102e-09 -7.5566679e-09 -390.37846 0 Loop time of 2.03093 on 1 procs for 1462 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369751731 -390.378456272 -390.378456272 Force two-norm initial, final = 0.991405 1.18767e-11 Force max component initial, final = 0.918259 8.98971e-12 Final line search alpha, max atom move = 1 8.98971e-12 Iterations, force evaluations = 1462 2924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7564 | 1.7564 | 1.7564 | 0.0 | 86.48 Neigh | 0.052555 | 0.052555 | 0.052555 | 0.0 | 2.59 Comm | 0.045008 | 0.045008 | 0.045008 | 0.0 | 2.22 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.09 Other | | 0.1748 | | | 8.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481760 -390.34411 -390.34411 350.41692 215.12062 96.285128 739.84502 -390.34411 0 481800 -390.35148 -390.35148 92.41589 16.15596 153.66613 107.42558 -390.35148 0 481900 -390.35171 -390.35171 -2.0182127 4.911012 2.1761059 -13.141756 -390.35171 0 482000 -390.35172 -390.35172 -0.19135807 -0.43420065 0.14042063 -0.2802942 -390.35172 0 482100 -390.35172 -390.35172 -0.045776716 -0.015917762 -0.10924053 -0.012171859 -390.35172 0 482200 -390.35172 -390.35172 0.0099680204 0.0033885019 0.016452408 0.010063151 -390.35172 0 482300 -390.35172 -390.35172 0.0018816618 -0.001392777 0.0042197124 0.00281805 -390.35172 0 482400 -390.35172 -390.35172 0.0032756087 0.0047399962 0.0019486939 0.0031381359 -390.35172 0 482500 -390.35172 -390.35172 -7.5432756e-06 1.3231205e-06 -4.4807605e-06 -1.9472187e-05 -390.35172 0 482600 -390.35172 -390.35172 6.9003164e-07 4.6654676e-07 1.0283104e-06 5.7523779e-07 -390.35172 0 482700 -390.35172 -390.35172 -8.9569339e-10 -2.4642555e-08 4.0852962e-08 -1.8897487e-08 -390.35172 0 482800 -390.35172 -390.35172 -3.1282604e-09 -2.1693636e-09 -3.8095615e-09 -3.4058562e-09 -390.35172 0 482822 -390.35172 -390.35172 1.954757e-09 2.9909385e-09 2.6344588e-09 2.3887388e-10 -390.35172 0 Loop time of 1.15031 on 1 procs for 1062 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344112137 -390.351724371 -390.351724371 Force two-norm initial, final = 0.963099 6.91271e-12 Force max component initial, final = 0.880657 3.56171e-12 Final line search alpha, max atom move = 1 3.56171e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99067 | 0.99067 | 0.99067 | 0.0 | 86.12 Neigh | 0.043463 | 0.043463 | 0.043463 | 0.0 | 3.78 Comm | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.53 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.09 Other | | 0.0858 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 106 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 : 482822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482822 -390.32417 -390.32417 181.59799 67.063938 66.170611 411.55943 -390.32417 0 482900 -390.32635 -390.32635 -3.7442968 -9.7173933 -0.57281594 -0.94268124 -390.32635 0 483000 -390.32637 -390.32637 -0.16323654 -0.54198554 0.17723323 -0.12495729 -390.32637 0 483100 -390.32637 -390.32637 -0.55053927 -0.64181201 -0.79538665 -0.21441914 -390.32637 0 483200 -390.32637 -390.32637 -0.082289985 0.055605847 -0.27496434 -0.027511458 -390.32637 0 483300 -390.32637 -390.32637 -0.1259393 -0.11397997 -0.0092817253 -0.25455621 -390.32637 0 483400 -390.32637 -390.32637 -0.041154595 -0.028850877 -0.040292178 -0.054320729 -390.32637 0 483500 -390.32637 -390.32637 -0.0072902745 0.004993147 -0.034074157 0.0072101866 -390.32637 0 483600 -390.32637 -390.32637 -0.00014979306 -9.9614747e-05 0.00058324173 -0.00093300617 -390.32637 0 483700 -390.32637 -390.32637 -2.1194487e-06 3.9713585e-07 -1.3872099e-06 -5.3682721e-06 -390.32637 0 483800 -390.32637 -390.32637 -9.3856648e-07 -7.1028732e-07 -1.1295405e-06 -9.7587159e-07 -390.32637 0 483900 -390.32637 -390.32637 -8.1538416e-09 -4.728221e-09 -1.0142794e-08 -9.5905101e-09 -390.32637 0 483975 -390.32637 -390.32637 3.2569746e-09 3.6777824e-09 3.1709016e-09 2.9222399e-09 -390.32637 0 Loop time of 1.17874 on 1 procs for 1153 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.324171722 -390.326374843 -390.326374843 Force two-norm initial, final = 0.525404 9.79457e-12 Force max component initial, final = 0.490137 4.38112e-12 Final line search alpha, max atom move = 1 4.38112e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0283 | 1.0283 | 1.0283 | 0.0 | 87.24 Neigh | 0.030766 | 0.030766 | 0.030766 | 0.0 | 2.61 Comm | 0.02923 | 0.02923 | 0.02923 | 0.0 | 2.48 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.10 Other | | 0.08904 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 483975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483975 -390.29413 -390.29413 131.73077 11.431033 68.659397 315.10188 -390.29413 0 484000 -390.29521 -390.29521 -58.484849 -47.302339 -35.088401 -93.063807 -390.29521 0 484100 -390.2953 -390.2953 2.8381737 5.9997114 0.72522329 1.7895863 -390.2953 0 484200 -390.2953 -390.2953 1.6723335 1.3042742 2.9138599 0.79886656 -390.2953 0 484300 -390.2953 -390.2953 0.83326444 0.617381 0.24177934 1.640633 -390.2953 0 484400 -390.2953 -390.2953 -0.31064681 -0.5220822 -0.26241951 -0.14743873 -390.2953 0 484500 -390.2953 -390.2953 0.084316454 0.063176129 0.091498385 0.098274846 -390.2953 0 484600 -390.2953 -390.2953 0.01331418 0.037030858 -0.012098647 0.01501033 -390.2953 0 484700 -390.2953 -390.2953 -0.01259727 -0.0099864365 -0.012089934 -0.015715439 -390.2953 0 484800 -390.2953 -390.2953 0.00031364438 0.0010673126 -0.00095072145 0.00082434196 -390.2953 0 484900 -390.2953 -390.2953 0.0016823432 0.0015097424 0.0014855786 0.0020517087 -390.2953 0 485000 -390.2953 -390.2953 4.3304189e-05 -3.7468617e-05 3.2544717e-05 0.00013483647 -390.2953 0 485100 -390.2953 -390.2953 2.4646126e-07 -2.7175816e-07 6.8113478e-07 3.3000717e-07 -390.2953 0 485200 -390.2953 -390.2953 3.9192083e-09 -3.2341157e-08 3.2668657e-09 4.0831916e-08 -390.2953 0 485284 -390.2953 -390.2953 -2.7641388e-09 -3.6797391e-09 -2.1268887e-09 -2.4857884e-09 -390.2953 0 Loop time of 2.14607 on 1 procs for 1309 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294127352 -390.29530149 -390.29530149 Force two-norm initial, final = 0.399663 6.04714e-12 Force max component initial, final = 0.375352 4.38436e-12 Final line search alpha, max atom move = 1 4.38436e-12 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8499 | 1.8499 | 1.8499 | 0.0 | 86.20 Neigh | 0.024077 | 0.024077 | 0.024077 | 0.0 | 1.12 Comm | 0.081481 | 0.081481 | 0.081481 | 0.0 | 3.80 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0014083 | 0.0014083 | 0.0014083 | 0.0 | 0.07 Other | | 0.1889 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 58 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 : 485284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485284 -390.25925 -390.25925 126.12855 12.779014 73.197618 292.40902 -390.25925 0 485300 -390.26008 -390.26008 -98.244973 -63.272029 -169.31213 -62.15076 -390.26008 0 485400 -390.26019 -390.26019 0.19349189 0.84302493 1.4408662 -1.7034155 -390.26019 0 485500 -390.26019 -390.26019 -0.12826225 -0.059062806 0.068593688 -0.39431762 -390.26019 0 485600 -390.26019 -390.26019 -0.62007237 -0.70837528 -0.7754317 -0.37641013 -390.26019 0 485700 -390.26019 -390.26019 -0.028386887 -0.054971393 -0.019924938 -0.01026433 -390.26019 0 485800 -390.26019 -390.26019 -0.048180084 -0.017454831 -0.032692711 -0.094392709 -390.26019 0 485900 -390.26019 -390.26019 -0.058838786 -0.050297212 -0.16331214 0.037092992 -390.26019 0 486000 -390.26019 -390.26019 -0.00020340978 -0.00090066247 -0.0010836592 0.0013740923 -390.26019 0 486100 -390.26019 -390.26019 -6.3647935e-08 4.3134455e-07 -5.8329358e-07 -3.8994775e-08 -390.26019 0 486200 -390.26019 -390.26019 5.2383388e-09 2.8132164e-08 5.8182819e-09 -1.8235429e-08 -390.26019 0 486300 -390.26019 -390.26019 -1.0301583e-08 -2.9081967e-09 -1.3722875e-08 -1.4273677e-08 -390.26019 0 486322 -390.26019 -390.26019 6.4209869e-10 3.6963511e-10 1.978038e-10 1.3588572e-09 -390.26019 0 Loop time of 1.71766 on 1 procs for 1038 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.259254313 -390.260187914 -390.260187914 Force two-norm initial, final = 0.371393 2.86353e-12 Force max component initial, final = 0.348379 1.61893e-12 Final line search alpha, max atom move = 1 1.61893e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4782 | 1.4782 | 1.4782 | 0.0 | 86.06 Neigh | 0.059757 | 0.059757 | 0.059757 | 0.0 | 3.48 Comm | 0.029518 | 0.029518 | 0.029518 | 0.0 | 1.72 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.1488 | | | 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: 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 = 66 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 : 486322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486322 -390.2251 -390.2251 129.68222 39.6065 70.221949 279.2182 -390.2251 0 486400 -390.22589 -390.22589 2.2880103 1.7702188 -2.5586573 7.6524694 -390.22589 0 486500 -390.22591 -390.22591 0.1804455 0.21466866 0.44914806 -0.12248021 -390.22591 0 486600 -390.22591 -390.22591 0.18153843 0.28259377 0.23054406 0.03147746 -390.22591 0 486700 -390.22591 -390.22591 -0.14487915 -0.12928255 -0.088562361 -0.21679255 -390.22591 0 486800 -390.22591 -390.22591 -0.079573224 -0.065869496 -0.13638629 -0.036463889 -390.22591 0 486900 -390.22591 -390.22591 -0.040146634 -0.070473502 -0.016110064 -0.033856337 -390.22591 0 487000 -390.22591 -390.22591 -0.072763751 -0.059513032 -0.036963223 -0.121815 -390.22591 0 487100 -390.22591 -390.22591 -0.025745358 -0.13394094 0.10414642 -0.047441554 -390.22591 0 487200 -390.22591 -390.22591 -0.0032026525 0.0029854213 -0.012079729 -0.0005136499 -390.22591 0 487300 -390.22591 -390.22591 -0.0039793093 -0.0086255776 0.0021319333 -0.0054442834 -390.22591 0 487400 -390.22591 -390.22591 -0.00033049416 -0.00035679351 -0.00051024123 -0.00012444773 -390.22591 0 487500 -390.22591 -390.22591 2.9431026e-07 2.5495553e-07 2.5186894e-07 3.7610631e-07 -390.22591 0 487600 -390.22591 -390.22591 -3.6398364e-09 -1.4554298e-09 -3.2184623e-09 -6.245617e-09 -390.22591 0 487614 -390.22591 -390.22591 -4.0963505e-09 -6.0654498e-09 -4.679562e-09 -1.5440395e-09 -390.22591 0 Loop time of 1.74527 on 1 procs for 1292 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.22509707 -390.225905286 -390.225905286 Force two-norm initial, final = 0.355838 1.07651e-11 Force max component initial, final = 0.332721 7.22895e-12 Final line search alpha, max atom move = 1 7.22895e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4998 | 1.4998 | 1.4998 | 0.0 | 85.93 Neigh | 0.06374 | 0.06374 | 0.06374 | 0.0 | 3.65 Comm | 0.037385 | 0.037385 | 0.037385 | 0.0 | 2.14 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.08 Other | | 0.1427 | | | 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: 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 = 64 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 : 487614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487614 -390.19747 -390.19747 134.17641 76.986958 58.533673 267.00859 -390.19747 0 487700 -390.19811 -390.19811 3.9546981 -0.57293679 6.3182735 6.1187576 -390.19811 0 487800 -390.19812 -390.19812 0.31747805 0.35415919 0.30920867 0.28906629 -390.19812 0 487900 -390.19812 -390.19812 0.09727387 -0.39778362 0.25426318 0.43534206 -390.19812 0 488000 -390.19812 -390.19812 -0.0095151117 -0.0020061157 -0.0095051593 -0.01703406 -390.19812 0 488100 -390.19812 -390.19812 -0.023703463 -0.041293529 -0.0050879322 -0.024728927 -390.19812 0 488200 -390.19812 -390.19812 -0.0082420622 -0.021728507 -0.0093151591 0.0063174796 -390.19812 0 488300 -390.19812 -390.19812 -0.0014054047 -0.003752924 -0.0023181616 0.0018548713 -390.19812 0 488400 -390.19812 -390.19812 -0.00012222457 -0.00012916722 -0.0001238569 -0.00011364959 -390.19812 0 488500 -390.19812 -390.19812 -6.7019974e-06 -9.0686444e-06 -4.1825191e-06 -6.8548287e-06 -390.19812 0 488507 -390.19812 -390.19812 1.0846307e-08 -9.1187902e-09 1.7060264e-08 2.4597446e-08 -390.19812 0 Loop time of 1.03416 on 1 procs for 893 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.19746538 -390.198119855 -390.198119855 Force two-norm initial, final = 0.344912 4.51975e-10 Force max component initial, final = 0.318232 9.26379e-11 Final line search alpha, max atom move = 1 9.26379e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82925 | 0.82925 | 0.82925 | 0.0 | 80.19 Neigh | 0.090865 | 0.090865 | 0.090865 | 0.0 | 8.79 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 2.41 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.10 Other | | 0.08785 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 70 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 : 488507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488507 -390.18076 -390.18076 116.92677 88.475745 33.11204 229.19253 -390.18076 0 488600 -390.18114 -390.18114 -0.98407909 -4.3149835 1.7078992 -0.34515304 -390.18114 0 488700 -390.18114 -390.18114 0.11632583 0.043161633 0.2047949 0.10102096 -390.18114 0 488800 -390.18114 -390.18114 -0.071962369 -0.067898901 -0.065220464 -0.082767742 -390.18114 0 488900 -390.18114 -390.18114 0.0058018883 0.012849062 0.021592621 -0.017036019 -390.18114 0 489000 -390.18114 -390.18114 0.0025655282 0.009465792 0.0010820339 -0.0028512413 -390.18114 0 489100 -390.18114 -390.18114 0.00025083379 0.00056524787 5.9112696e-05 0.0001281408 -390.18114 0 489200 -390.18114 -390.18114 0.00040266201 8.9819252e-05 0.00057216876 0.00054599803 -390.18114 0 489300 -390.18114 -390.18114 -9.9472219e-06 -9.9563379e-06 -9.4788849e-06 -1.0406443e-05 -390.18114 0 489400 -390.18114 -390.18114 -5.737108e-08 -8.0521997e-08 -1.5550223e-08 -7.604102e-08 -390.18114 0 489480 -390.18114 -390.18114 -8.7664345e-10 -1.3449926e-09 4.4651245e-10 -1.7314502e-09 -390.18114 0 Loop time of 1.03667 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.180761419 -390.181144212 -390.181144212 Force two-norm initial, final = 0.298616 6.13135e-12 Force max component initial, final = 0.273217 2.06408e-12 Final line search alpha, max atom move = 1 2.06408e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88706 | 0.88706 | 0.88706 | 0.0 | 85.57 Neigh | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.72 Comm | 0.02896 | 0.02896 | 0.02896 | 0.0 | 2.79 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.11 Other | | 0.0911 | | | 8.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 61 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 : 489480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489480 -390.17658 -390.17658 71.14043 61.609364 3.7078906 148.10404 -390.17658 0 489500 -390.17666 -390.17666 -1.8743516 -5.5459518 -0.72263027 0.64552737 -390.17666 0 489600 -390.17668 -390.17668 -0.38854302 -0.48355681 -0.37646951 -0.30560273 -390.17668 0 489700 -390.17668 -390.17668 -0.15608912 -0.19811375 -0.055412792 -0.21474083 -390.17668 0 489800 -390.17668 -390.17668 -0.30880381 -0.19903716 -0.54541652 -0.18195773 -390.17668 0 489900 -390.17668 -390.17668 -0.021118434 -0.018213648 -0.059609097 0.014467443 -390.17668 0 490000 -390.17668 -390.17668 0.0017364803 -0.0010731888 0.0031135628 0.0031690669 -390.17668 0 490100 -390.17668 -390.17668 -0.0045926808 -0.0025041303 -0.0025255645 -0.0087483477 -390.17668 0 490200 -390.17668 -390.17668 -0.0034835241 -0.0039795349 -0.0026923654 -0.0037786721 -390.17668 0 490300 -390.17668 -390.17668 -7.6216783e-05 0.0003488365 -0.00033313876 -0.00024434808 -390.17668 0 490400 -390.17668 -390.17668 -2.1257292e-05 -2.5130914e-05 -1.7250239e-05 -2.1390722e-05 -390.17668 0 490500 -390.17668 -390.17668 -6.2853354e-07 -5.7981098e-07 -7.2292505e-07 -5.8286458e-07 -390.17668 0 490600 -390.17668 -390.17668 1.8397487e-08 -5.5929892e-08 7.1242062e-08 3.988029e-08 -390.17668 0 490700 -390.17668 -390.17668 1.3497918e-08 1.3456293e-08 1.4964222e-08 1.2073239e-08 -390.17668 0 490763 -390.17668 -390.17668 2.9887679e-10 2.7913449e-09 2.7774269e-09 -4.6721414e-09 -390.17668 0 Loop time of 1.30246 on 1 procs for 1283 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.176582762 -390.176684177 -390.176684177 Force two-norm initial, final = 0.192018 1.07767e-11 Force max component initial, final = 0.176585 5.57054e-12 Final line search alpha, max atom move = 1 5.57054e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1331 | 1.1331 | 1.1331 | 0.0 | 87.00 Neigh | 0.016111 | 0.016111 | 0.016111 | 0.0 | 1.24 Comm | 0.035668 | 0.035668 | 0.035668 | 0.0 | 2.74 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.03 Modify | 0.0013711 | 0.0013711 | 0.0013711 | 0.0 | 0.11 Other | | 0.1158 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 490763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490763 -390.18407 -390.18407 11.193454 13.177699 -21.790007 42.192669 -390.18407 0 490800 -390.18413 -390.18413 -0.29206843 -0.35941264 0.83220765 -1.3490003 -390.18413 0 490900 -390.18413 -390.18413 0.016955919 0.014426939 0.015076586 0.021364232 -390.18413 0 491000 -390.18413 -390.18413 0.0069350891 -0.042924075 0.033118899 0.030610443 -390.18413 0 491018 -390.18413 -390.18413 0.002906336 0.0096445571 0.0016427559 -0.002568305 -390.18413 0 Loop time of 0.26264 on 1 procs for 255 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.184065969 -390.184126562 -390.184126562 Force two-norm initial, final = 0.0654236 1.51013e-05 Force max component initial, final = 0.0503116 1.15004e-05 Final line search alpha, max atom move = 1 1.15004e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2286 | 0.2286 | 0.2286 | 0.0 | 87.04 Neigh | 0.0028462 | 0.0028462 | 0.0028462 | 0.0 | 1.08 Comm | 0.0070133 | 0.0070133 | 0.0070133 | 0.0 | 2.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.11 Other | | 0.02385 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 491018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491018 -390.20112 -390.20112 -33.949417 -17.032965 -36.56203 -48.253256 -390.20112 0 491100 -390.20138 -390.20138 0.09531673 0.10249824 0.14376333 0.039688615 -390.20138 0 491200 -390.20138 -390.20138 -0.26071224 -0.068868006 -0.42176277 -0.29150593 -390.20138 0 491300 -390.20138 -390.20138 -0.033802511 0.038422753 -0.10853807 -0.031292214 -390.20138 0 491400 -390.20138 -390.20138 -0.018326068 -0.020518418 -0.012905403 -0.021554382 -390.20138 0 491500 -390.20138 -390.20138 0.00039477056 0.0004438398 0.00036514018 0.00037533168 -390.20138 0 491600 -390.20138 -390.20138 -1.5215655e-06 -1.8473453e-05 9.824994e-06 4.0837629e-06 -390.20138 0 491700 -390.20138 -390.20138 -1.5844246e-06 -1.1439599e-06 -1.9915019e-06 -1.6178119e-06 -390.20138 0 491781 -390.20138 -390.20138 -2.410686e-07 -7.0185322e-07 -1.0354185e-07 8.2189276e-08 -390.20138 0 Loop time of 0.733815 on 1 procs for 763 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.201116432 -390.201376573 -390.201376573 Force two-norm initial, final = 0.0924256 8.5475e-10 Force max component initial, final = 0.0575383 8.36865e-10 Final line search alpha, max atom move = 1 8.36865e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6383 | 0.6383 | 0.6383 | 0.0 | 86.98 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 1.52 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.73 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.11 Other | | 0.06338 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 491781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491781 -390.22441 -390.22441 -55.483865 -16.946919 -37.374116 -112.13056 -390.22441 0 491800 -390.22485 -390.22485 7.8431018 16.440711 10.003681 -2.9150863 -390.22485 0 491900 -390.22488 -390.22488 2.6916876 6.7903801 0.97326753 0.3114151 -390.22488 0 492000 -390.22489 -390.22489 1.8276491 2.9213235 0.10326922 2.4583545 -390.22489 0 492100 -390.22489 -390.22489 2.1344563 3.4338363 1.1011472 1.8683854 -390.22489 0 492200 -390.22489 -390.22489 -0.4038885 -0.12767546 -0.54022925 -0.5437608 -390.22489 0 492224 -390.22489 -390.22489 -0.026263796 -0.062691398 -0.014315689 -0.0017843024 -390.22489 0 Loop time of 0.467693 on 1 procs for 443 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 = -390.22440536 -390.224890332 -390.224890332 Force two-norm initial, final = 0.15878 9.24545e-05 Force max component initial, final = 0.133696 7.47413e-05 Final line search alpha, max atom move = 1 7.47413e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38406 | 0.38406 | 0.38406 | 0.0 | 82.12 Neigh | 0.03147 | 0.03147 | 0.03147 | 0.0 | 6.73 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 3.02 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.11 Other | | 0.03744 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 492224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492224 -390.24971 -390.24971 -66.060135 -8.111539 -31.206405 -158.86246 -390.24971 0 492300 -390.25037 -390.25037 2.259707 2.1993162 2.5295054 2.0502993 -390.25037 0 492400 -390.25038 -390.25038 -0.16380882 -0.070534856 -0.21594279 -0.20494882 -390.25038 0 492500 -390.25038 -390.25038 -0.45411044 -0.30601545 -0.56771058 -0.48860529 -390.25038 0 492600 -390.25038 -390.25038 -0.0038415645 -0.0086917729 0.0049476669 -0.0077805874 -390.25038 0 492700 -390.25038 -390.25038 1.5167906e-06 -2.3243021e-05 3.3164164e-05 -5.3707713e-06 -390.25038 0 492800 -390.25038 -390.25038 -1.1854957e-06 -4.2212638e-07 -2.7141387e-07 -2.8629469e-06 -390.25038 0 492900 -390.25038 -390.25038 4.638744e-07 5.292218e-07 3.8539701e-07 4.770044e-07 -390.25038 0 493000 -390.25038 -390.25038 -6.8449353e-10 1.5863795e-09 3.1826555e-10 -3.9581256e-09 -390.25038 0 493100 -390.25038 -390.25038 -1.7459775e-11 -7.1597369e-10 -2.6575219e-09 3.3211163e-09 -390.25038 0 493133 -390.25038 -390.25038 -9.0074498e-10 1.437636e-09 -3.8511229e-09 -2.8874798e-10 -390.25038 0 Loop time of 0.993019 on 1 procs for 909 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.249712814 -390.250376534 -390.250376534 Force two-norm initial, final = 0.209074 5.81314e-12 Force max component initial, final = 0.189395 4.59076e-12 Final line search alpha, max atom move = 1 4.59076e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8604 | 0.8604 | 0.8604 | 0.0 | 86.65 Neigh | 0.015205 | 0.015205 | 0.015205 | 0.0 | 1.53 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 2.56 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.10 Other | | 0.09074 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 493133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493133 -390.27343 -390.27343 -86.224492 -19.004634 -24.626363 -215.04248 -390.27343 0 493200 -390.27437 -390.27437 0.63287435 0.45692731 0.99565574 0.44603999 -390.27437 0 493300 -390.2744 -390.2744 -0.014955527 0.030385872 -0.36821976 0.29296731 -390.2744 0 493400 -390.2744 -390.2744 0.048616766 -0.092808678 0.05968451 0.17897447 -390.2744 0 493500 -390.2744 -390.2744 0.032692737 -0.17335619 -0.1566201 0.4280545 -390.2744 0 493600 -390.2744 -390.2744 -0.066461758 -0.084111615 -0.050468943 -0.064804717 -390.2744 0 493659 -390.2744 -390.2744 -0.003218154 -0.0030588241 -0.0032262018 -0.0033694362 -390.2744 0 Loop time of 0.551297 on 1 procs for 526 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273433399 -390.274399533 -390.274399533 Force two-norm initial, final = 0.274662 7.66183e-06 Force max component initial, final = 0.256339 4.01658e-06 Final line search alpha, max atom move = 1 4.01658e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46362 | 0.46362 | 0.46362 | 0.0 | 84.10 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 4.43 Comm | 0.015596 | 0.015596 | 0.015596 | 0.0 | 2.83 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.11 Other | | 0.04697 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 493659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493659 -390.2947 -390.2947 -147.06653 -83.037801 -26.441899 -331.7199 -390.2947 0 493700 -390.29673 -390.29673 -7.2762482 24.705175 4.4115469 -50.945467 -390.29673 0 493800 -390.29682 -390.29682 2.1525113 2.1755211 2.5825841 1.6994287 -390.29682 0 493900 -390.29682 -390.29682 0.11133941 0.25587656 0.12418937 -0.046047709 -390.29682 0 494000 -390.29682 -390.29682 -0.36132173 -0.092807878 -0.16925927 -0.82189806 -390.29682 0 494100 -390.29682 -390.29682 -0.011129789 -0.13458993 0.068540515 0.032660049 -390.29682 0 494200 -390.29682 -390.29682 -0.059036006 -0.063897676 -0.062075423 -0.051134918 -390.29682 0 494300 -390.29682 -390.29682 0.0024265295 0.0021133958 0.0039786379 0.0011875549 -390.29682 0 494400 -390.29682 -390.29682 -0.00023256942 -0.00019386985 -0.00020124207 -0.00030259635 -390.29682 0 494500 -390.29682 -390.29682 -5.3311307e-06 5.5344403e-07 -3.735686e-06 -1.281115e-05 -390.29682 0 494600 -390.29682 -390.29682 -1.2094436e-08 -9.7306387e-08 1.2329575e-07 -6.2272669e-08 -390.29682 0 494695 -390.29682 -390.29682 2.2891912e-09 3.4599038e-09 2.9401414e-09 4.6752845e-10 -390.29682 0 Loop time of 1.14766 on 1 procs for 1036 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294695667 -390.296818941 -390.296818941 Force two-norm initial, final = 0.426674 6.34316e-12 Force max component initial, final = 0.395355 4.12244e-12 Final line search alpha, max atom move = 1 4.12244e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9836 | 0.9836 | 0.9836 | 0.0 | 85.70 Neigh | 0.032942 | 0.032942 | 0.032942 | 0.0 | 2.87 Comm | 0.029995 | 0.029995 | 0.029995 | 0.0 | 2.61 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.10 Other | | 0.0998 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 68 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 : 494695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494695 -390.31989 -390.31989 -284.74101 -203.14971 -48.331131 -602.7422 -390.31989 0 494700 -390.32369 -390.32369 -247.3741 -210.06708 -855.81518 323.75997 -390.32369 0 494800 -390.32798 -390.32798 4.2150423 0.80384351 -0.17939594 12.020679 -390.32798 0 494900 -390.32809 -390.32809 -0.015254415 -0.81304738 0.84447126 -0.077187122 -390.32809 0 495000 -390.3281 -390.3281 -0.69015247 -0.67883091 -1.5616955 0.170069 -390.3281 0 495100 -390.32811 -390.32811 -0.76783801 -0.876767 -1.0108857 -0.41586138 -390.32811 0 495171 -390.32811 -390.32811 0.015515185 0.021251394 0.0099048836 0.015389278 -390.32811 0 Loop time of 0.522889 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319894978 -390.328105356 -390.328105356 Force two-norm initial, final = 0.787023 4.25747e-05 Force max component initial, final = 0.71814 2.53046e-05 Final line search alpha, max atom move = 1 2.53046e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42266 | 0.42266 | 0.42266 | 0.0 | 80.83 Neigh | 0.041923 | 0.041923 | 0.041923 | 0.0 | 8.02 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 2.97 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.04214 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 92 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 : 495171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495171 -390.37176 -390.37176 -350.63203 -194.1401 -88.44636 -769.30963 -390.37176 0 495200 -390.38096 -390.38096 -49.346509 -142.8081 38.675352 -43.90678 -390.38096 0 495300 -390.38195 -390.38195 -1.8589074 0.44831667 -5.1031756 -0.9218634 -390.38195 0 495400 -390.38196 -390.38196 1.3499896 1.5559311 1.1501059 1.3439319 -390.38196 0 495500 -390.38196 -390.38196 -0.34172419 -0.49830847 -0.38562759 -0.14123649 -390.38196 0 495600 -390.38196 -390.38196 -0.43626669 -1.0663416 -0.29869845 0.056239973 -390.38196 0 495700 -390.38196 -390.38196 -0.22628894 -0.11890517 -0.10583739 -0.45412424 -390.38196 0 495800 -390.38196 -390.38196 -0.095677519 -0.17160604 -0.12526159 0.0098350816 -390.38196 0 495900 -390.38196 -390.38196 0.054683097 0.06421497 0.047902712 0.051931609 -390.38196 0 496000 -390.38196 -390.38196 0.020180954 0.015907855 -0.0021662829 0.046801291 -390.38196 0 496100 -390.38196 -390.38196 0.010709404 0.013285054 0.012507682 0.0063354751 -390.38196 0 496192 -390.38196 -390.38196 0.002967753 0.0004150637 0.0023209935 0.0061672018 -390.38196 0 Loop time of 1.49419 on 1 procs for 1021 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371760821 -390.381964693 -390.381964693 Force two-norm initial, final = 0.984676 8.52902e-06 Force max component initial, final = 0.915902 7.34287e-06 Final line search alpha, max atom move = 1 7.34287e-06 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 85.74 Neigh | 0.036872 | 0.036872 | 0.036872 | 0.0 | 2.47 Comm | 0.030596 | 0.030596 | 0.030596 | 0.0 | 2.05 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.08 Other | | 0.1443 | | | 9.66 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 79 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 : 496192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496192 -390.43716 -390.43716 -231.6236 -27.759629 -82.465764 -584.6454 -390.43716 0 496200 -390.44034 -390.44034 13.44197 28.684197 23.051059 -11.409345 -390.44034 0 496300 -390.44179 -390.44179 13.276077 28.402736 -9.4097343 20.835228 -390.44179 0 496400 -390.44182 -390.44182 -0.50312046 0.27744931 -0.62823787 -1.1585728 -390.44182 0 496500 -390.44182 -390.44182 -1.3628296 -3.0005857 -0.34710587 -0.74079727 -390.44182 0 496600 -390.44182 -390.44182 0.014300881 -0.0187117 -0.15150354 0.21311788 -390.44182 0 496700 -390.44182 -390.44182 -0.19201841 -0.098509025 -0.1736621 -0.30388411 -390.44182 0 496800 -390.44182 -390.44182 -0.015076738 -0.014017802 -0.012228034 -0.018984378 -390.44182 0 496900 -390.44182 -390.44182 0.016085691 0.012277713 0.0091226978 0.026856663 -390.44182 0 497000 -390.44182 -390.44182 0.0046627852 0.00055216552 0.010455646 0.0029805435 -390.44182 0 497100 -390.44182 -390.44182 0.00021706196 4.843136e-05 0.00018398144 0.00041877309 -390.44182 0 497129 -390.44182 -390.44182 -0.0011772952 0.00066993532 -0.0065593589 0.002357538 -390.44182 0 Loop time of 1.67146 on 1 procs for 937 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437160232 -390.441823199 -390.441823199 Force two-norm initial, final = 0.730945 8.69772e-06 Force max component initial, final = 0.695555 7.80098e-06 Final line search alpha, max atom move = 1 7.80098e-06 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3818 | 1.3818 | 1.3818 | 0.0 | 82.67 Neigh | 0.10022 | 0.10022 | 0.10022 | 0.0 | 6.00 Comm | 0.044454 | 0.044454 | 0.044454 | 0.0 | 2.66 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.013255 | 0.013255 | 0.013255 | 0.0 | 0.79 Other | | 0.1315 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497129 -390.49106 -390.49106 -160.26769 -17.489946 -55.624019 -407.68909 -390.49106 0 497200 -390.49315 -390.49315 -2.4482285 -2.5490837 11.184631 -15.980233 -390.49315 0 497300 -390.49318 -390.49318 0.22747883 -0.64032067 -0.12899345 1.4517506 -390.49318 0 497400 -390.49318 -390.49318 -0.41947944 0.052005915 -0.81505876 -0.49538548 -390.49318 0 497500 -390.49318 -390.49318 -0.59878595 -0.7294829 -0.28398764 -0.78288731 -390.49318 0 497600 -390.49318 -390.49318 0.080064197 0.14819748 -0.024712708 0.11670782 -390.49318 0 497700 -390.49318 -390.49318 0.00246753 -0.00057195574 0.0044991343 0.0034754113 -390.49318 0 497800 -390.49318 -390.49318 -0.00023915892 0.00053424092 -0.0017057402 0.00045402256 -390.49318 0 497900 -390.49318 -390.49318 7.3711342e-07 4.0349646e-07 5.0707027e-07 1.3007735e-06 -390.49318 0 498000 -390.49318 -390.49318 -9.2142093e-09 2.7979095e-08 -4.4043172e-08 -1.157855e-08 -390.49318 0 498100 -390.49318 -390.49318 -2.6026251e-08 -1.5425865e-08 -2.2044368e-08 -4.060852e-08 -390.49318 0 498200 -390.49318 -390.49318 -4.1138396e-10 -1.5699084e-09 -4.886894e-09 5.2226505e-09 -390.49318 0 498251 -390.49318 -390.49318 -2.0818109e-09 -3.0975805e-09 4.3014025e-10 -3.5779923e-09 -390.49318 0 Loop time of 1.09114 on 1 procs for 1122 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491060058 -390.493178942 -390.493178942 Force two-norm initial, final = 0.509851 6.43587e-12 Force max component initial, final = 0.484851 4.25565e-12 Final line search alpha, max atom move = 1 4.25565e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93825 | 0.93825 | 0.93825 | 0.0 | 85.99 Neigh | 0.030338 | 0.030338 | 0.030338 | 0.0 | 2.78 Comm | 0.029993 | 0.029993 | 0.029993 | 0.0 | 2.75 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.11 Other | | 0.09118 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 74 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 : 498251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498251 -390.52972 -390.52972 -98.549541 -35.568094 -16.000928 -244.0796 -390.52972 0 498300 -390.53044 -390.53044 -3.5549703 -3.9396189 -5.705659 -1.0196329 -390.53044 0 498400 -390.53045 -390.53045 1.7741325 1.0075151 0.98870022 3.3261821 -390.53045 0 498500 -390.53045 -390.53045 0.93228697 1.0505667 -0.38265215 2.1289463 -390.53045 0 498600 -390.53045 -390.53045 1.0907924 -0.022914585 0.87096317 2.4243287 -390.53045 0 498700 -390.53046 -390.53046 -0.20528303 -0.52281492 0.096450802 -0.18948498 -390.53046 0 498800 -390.53046 -390.53046 -0.10934437 -0.081149961 -0.14027182 -0.10661134 -390.53046 0 498900 -390.53046 -390.53046 -0.096090361 -0.036622481 -0.14939677 -0.10225183 -390.53046 0 499000 -390.53046 -390.53046 -0.0044652203 0.024429036 -0.0039717861 -0.033852911 -390.53046 0 499100 -390.53046 -390.53046 -0.00034463895 -0.00021745728 0.00035823519 -0.0011746947 -390.53046 0 499200 -390.53046 -390.53046 -0.00013214985 -0.00216372 -0.0016750296 0.0034423001 -390.53046 0 499300 -390.53046 -390.53046 0.0004216082 0.00047255442 0.00055552094 0.00023674923 -390.53046 0 499400 -390.53046 -390.53046 2.9311998e-09 5.1230527e-07 -1.6873043e-07 -3.3478125e-07 -390.53046 0 499500 -390.53046 -390.53046 1.1659473e-08 1.4986458e-08 3.5059587e-08 -1.5067627e-08 -390.53046 0 499600 -390.53046 -390.53046 -8.7285044e-10 -4.2749209e-09 -8.4139996e-10 2.4977695e-09 -390.53046 0 499689 -390.53046 -390.53046 -4.241861e-10 -8.6676826e-10 -6.2738933e-10 2.215993e-10 -390.53046 0 Loop time of 1.34936 on 1 procs for 1438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529723547 -390.530455908 -390.530455908 Force two-norm initial, final = 0.305683 1.59121e-12 Force max component initial, final = 0.290209 1.03041e-12 Final line search alpha, max atom move = 1 1.03041e-12 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 87.22 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 1.56 Comm | 0.036255 | 0.036255 | 0.036255 | 0.0 | 2.69 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.10 Other | | 0.1135 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 499689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499689 -390.5519 -390.5519 -9.6040706 4.5621479 35.352426 -68.726786 -390.5519 0 499700 -390.55194 -390.55194 -2.9662031 12.474937 2.9947797 -24.368326 -390.55194 0 499800 -390.55195 -390.55195 -0.06655456 -0.14329003 0.078745739 -0.13511939 -390.55195 0 499900 -390.55195 -390.55195 -0.0045419415 -0.069199412 0.09018427 -0.034610683 -390.55195 0 500000 -390.55195 -390.55195 -0.059348242 -0.040189567 -0.06364569 -0.074209468 -390.55195 0 500100 -390.55195 -390.55195 -0.011755372 -0.01204278 -0.0096217862 -0.013601549 -390.55195 0 500185 -390.55195 -390.55195 0.00022923806 -0.00028922183 0.00010632472 0.00087061128 -390.55195 0 Loop time of 0.440534 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55190197 -390.551945913 -390.551945913 Force two-norm initial, final = 0.0938943 1.19552e-06 Force max component initial, final = 0.0817045 1.03507e-06 Final line search alpha, max atom move = 1 1.03507e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38701 | 0.38701 | 0.38701 | 0.0 | 87.85 Neigh | 0.0046487 | 0.0046487 | 0.0046487 | 0.0 | 1.06 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 2.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.03655 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 500185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500185 -390.5571 -390.5571 70.518342 37.443181 80.606522 93.505323 -390.5571 0 500200 -390.55726 -390.55726 -8.0931852 -5.4875787 -2.1574735 -16.634504 -390.55726 0 500300 -390.55728 -390.55728 0.34999057 0.23286294 -1.0691391 1.8862479 -390.55728 0 500400 -390.55728 -390.55728 -1.3645587 -0.69706086 -2.486817 -0.90979823 -390.55728 0 500500 -390.55728 -390.55728 0.11168754 0.30133628 0.27047339 -0.23674705 -390.55728 0 500600 -390.55728 -390.55728 0.010632053 0.026426152 0.006784224 -0.0013142159 -390.55728 0 500700 -390.55728 -390.55728 -0.01308622 -0.056720565 0.0014801386 0.015981768 -390.55728 0 500800 -390.55728 -390.55728 -0.003530791 -0.0041554505 0.0013839257 -0.0078208482 -390.55728 0 500900 -390.55728 -390.55728 3.0364492e-05 0.00030197089 0.00029830585 -0.00050918326 -390.55728 0 501000 -390.55728 -390.55728 0.00016884042 0.00017511274 0.0001384658 0.00019294273 -390.55728 0 501100 -390.55728 -390.55728 9.8334246e-08 2.1887635e-07 -7.8244785e-07 8.5857425e-07 -390.55728 0 501128 -390.55728 -390.55728 -2.1303726e-08 -2.8751329e-08 -1.778044e-08 -1.7379408e-08 -390.55728 0 Loop time of 0.837867 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.557102423 -390.557276464 -390.557276464 Force two-norm initial, final = 0.159905 5.50322e-11 Force max component initial, final = 0.11116 3.41837e-11 Final line search alpha, max atom move = 1 3.41837e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73295 | 0.73295 | 0.73295 | 0.0 | 87.48 Neigh | 0.010116 | 0.010116 | 0.010116 | 0.0 | 1.21 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 2.77 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.07051 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 501128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501128 -390.5449 -390.5449 128.55889 31.060323 118.49333 236.12301 -390.5449 0 501200 -390.54579 -390.54579 0.94736538 3.5239918 -0.31758424 -0.3643114 -390.54579 0 501300 -390.54579 -390.54579 -0.063615853 -0.044047023 -0.066990734 -0.079809803 -390.54579 0 501400 -390.54579 -390.54579 -0.074947531 0.084854796 0.029457348 -0.33915474 -390.54579 0 501498 -390.54579 -390.54579 0.014013058 0.020370751 0.031941035 -0.010272612 -390.54579 0 Loop time of 0.350902 on 1 procs for 370 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544903349 -390.54579477 -390.54579477 Force two-norm initial, final = 0.332037 6.5415e-05 Force max component initial, final = 0.280732 3.79775e-05 Final line search alpha, max atom move = 1 3.79775e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29824 | 0.29824 | 0.29824 | 0.0 | 84.99 Neigh | 0.012779 | 0.012779 | 0.012779 | 0.0 | 3.64 Comm | 0.010047 | 0.010047 | 0.010047 | 0.0 | 2.86 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.12 Other | | 0.02937 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 33 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 : 501498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501498 -390.5154 -390.5154 169.64496 5.3106013 132.92816 370.69613 -390.5154 0 501500 -390.51552 -390.51552 -18.593634 25.469622 -2.4440671 -78.806456 -390.51552 0 501600 -390.51739 -390.51739 -7.094994 -17.189906 1.9874115 -6.0824876 -390.51739 0 501700 -390.51741 -390.51741 0.57004384 -1.2854497 2.2159829 0.77959839 -390.51741 0 501800 -390.51741 -390.51741 0.7358688 -0.0040704663 0.95267546 1.2590014 -390.51741 0 501900 -390.51741 -390.51741 0.051743528 0.27499277 -0.082738555 -0.037023629 -390.51741 0 502000 -390.51741 -390.51741 0.086405411 0.12843144 0.13805109 -0.0072663014 -390.51741 0 502100 -390.51741 -390.51741 0.14140053 0.09757762 0.080699297 0.24592467 -390.51741 0 502200 -390.51741 -390.51741 0.042463357 0.047236985 0.038346002 0.041807084 -390.51741 0 502300 -390.51741 -390.51741 -0.0047608218 -0.015740097 0.012974252 -0.011516621 -390.51741 0 502400 -390.51741 -390.51741 -0.0013101469 -0.0038168677 -0.0094074006 0.0092938277 -390.51741 0 502500 -390.51741 -390.51741 -6.9003021e-05 -0.00045375612 6.6238784e-05 0.00018050827 -390.51741 0 502600 -390.51741 -390.51741 -9.7581707e-06 6.4516523e-05 5.5909871e-05 -0.00014970091 -390.51741 0 502665 -390.51741 -390.51741 -5.8879212e-08 -6.875419e-08 -6.5489762e-08 -4.2393684e-08 -390.51741 0 Loop time of 1.10815 on 1 procs for 1167 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 = -390.515399406 -390.517408109 -390.517408109 Force two-norm initial, final = 0.491307 5.57083e-10 Force max component initial, final = 0.440801 1.27551e-10 Final line search alpha, max atom move = 1 1.27551e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95384 | 0.95384 | 0.95384 | 0.0 | 86.07 Neigh | 0.026992 | 0.026992 | 0.026992 | 0.0 | 2.44 Comm | 0.030725 | 0.030725 | 0.030725 | 0.0 | 2.77 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.11 Other | | 0.09511 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 502665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502665 -390.47347 -390.47347 241.18678 63.860227 127.34119 532.35893 -390.47347 0 502700 -390.47737 -390.47737 15.17103 -33.222599 59.490162 19.245528 -390.47737 0 502800 -390.47757 -390.47757 -6.810512 -5.0379171 -6.4344883 -8.9591306 -390.47757 0 502900 -390.47758 -390.47758 0.73184484 0.28392327 1.34254 0.56907122 -390.47758 0 503000 -390.47758 -390.47758 0.25352404 0.14674001 0.482787 0.13104512 -390.47758 0 503100 -390.47758 -390.47758 -0.040507806 -0.091668996 0.015883208 -0.04573763 -390.47758 0 503200 -390.47758 -390.47758 -0.047648863 -0.032815822 -0.058235665 -0.051895103 -390.47758 0 503240 -390.47758 -390.47758 -0.03012096 -0.013536991 -0.037936082 -0.038889807 -390.47758 0 Loop time of 0.542971 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473466047 -390.47757867 -390.47757867 Force two-norm initial, final = 0.685893 0.000118528 Force max component initial, final = 0.633172 4.62516e-05 Final line search alpha, max atom move = 1 4.62516e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45634 | 0.45634 | 0.45634 | 0.0 | 84.04 Neigh | 0.0277 | 0.0277 | 0.0277 | 0.0 | 5.10 Comm | 0.015157 | 0.015157 | 0.015157 | 0.0 | 2.79 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.0431 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 503240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503240 -390.4451 -390.4451 33.788173 17.500622 -83.731243 167.59514 -390.4451 0 503300 -390.44541 -390.44541 11.85895 8.4231317 19.88257 7.2711489 -390.44541 0 503400 -390.44542 -390.44542 -0.80395009 -2.5332978 0.32057082 -0.19912333 -390.44542 0 503500 -390.44542 -390.44542 -0.59657468 0.43468159 -0.91068497 -1.3137207 -390.44542 0 503600 -390.44542 -390.44542 0.013172454 -0.020012184 0.088888218 -0.02935867 -390.44542 0 503700 -390.44542 -390.44542 -0.034869268 0.0062347875 -0.049091331 -0.06175126 -390.44542 0 503800 -390.44542 -390.44542 -0.00015393008 0.00038227623 -0.00032689168 -0.00051717478 -390.44542 0 503900 -390.44542 -390.44542 -2.2179196e-05 -5.2989933e-05 -1.9058951e-05 5.5112949e-06 -390.44542 0 504000 -390.44542 -390.44542 -5.0967059e-09 -4.226271e-08 5.6181737e-08 -2.9209144e-08 -390.44542 0 504100 -390.44542 -390.44542 -9.7956471e-10 -1.0281618e-08 -8.8323421e-10 8.2261577e-09 -390.44542 0 504177 -390.44542 -390.44542 2.5900164e-10 -3.7799164e-10 1.7985903e-09 -6.4359378e-10 -390.44542 0 Loop time of 0.884247 on 1 procs for 937 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 = -390.445104515 -390.445423292 -390.445423292 Force two-norm initial, final = 0.229291 4.13769e-12 Force max component initial, final = 0.1994 2.14032e-12 Final line search alpha, max atom move = 1 2.14032e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76867 | 0.76867 | 0.76867 | 0.0 | 86.93 Neigh | 0.016367 | 0.016367 | 0.016367 | 0.0 | 1.85 Comm | 0.023858 | 0.023858 | 0.023858 | 0.0 | 2.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.11 Other | | 0.07418 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 39 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 : 504177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504177 -390.40111 -390.40111 350.48433 183.52382 115.14746 752.78172 -390.40111 0 504200 -390.40898 -390.40898 29.221115 24.284414 29.741964 33.636968 -390.40898 0 504300 -390.40965 -390.40965 -14.252726 12.114701 -30.498642 -24.374238 -390.40965 0 504400 -390.40966 -390.40966 0.54960999 0.68569715 -0.51473269 1.4778655 -390.40966 0 504500 -390.40966 -390.40966 0.13850003 0.11213334 0.18495367 0.11841309 -390.40966 0 504600 -390.40966 -390.40966 0.0029329714 0.0028123732 0.0026567585 0.0033297826 -390.40966 0 504700 -390.40966 -390.40966 0.0097041871 0.011752254 0.009051894 0.0083084134 -390.40966 0 504758 -390.40966 -390.40966 3.4093969e-05 0.00042724293 -0.00017884072 -0.0001461203 -390.40966 0 Loop time of 0.592055 on 1 procs for 581 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 = -390.401112697 -390.409662137 -390.409662137 Force two-norm initial, final = 0.971702 5.79356e-07 Force max component initial, final = 0.895688 5.08598e-07 Final line search alpha, max atom move = 1 5.08598e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49034 | 0.49034 | 0.49034 | 0.0 | 82.82 Neigh | 0.036141 | 0.036141 | 0.036141 | 0.0 | 6.10 Comm | 0.017069 | 0.017069 | 0.017069 | 0.0 | 2.88 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.10 Other | | 0.04778 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 86 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 : 504758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504758 -390.3807 -390.3807 292.21825 168.23361 72.171561 636.24959 -390.3807 0 504800 -390.38584 -390.38584 -13.23049 -26.332672 -2.8397979 -10.518998 -390.38584 0 504900 -390.3861 -390.3861 10.823598 8.3673993 16.668595 7.4347988 -390.3861 0 505000 -390.38611 -390.38611 1.2883964 0.61735468 5.1853007 -1.9374662 -390.38611 0 505100 -390.38611 -390.38611 0.031732489 0.012479608 0.018333664 0.064384195 -390.38611 0 505200 -390.38611 -390.38611 -0.0016159933 0.0063525933 0.0044754361 -0.015676009 -390.38611 0 505300 -390.38611 -390.38611 -0.00074331944 -0.00065262291 -0.00038776517 -0.0011895702 -390.38611 0 505400 -390.38611 -390.38611 -0.00017229887 -0.00016841611 -0.00024102654 -0.00010745395 -390.38611 0 505500 -390.38611 -390.38611 1.8108792e-06 4.720864e-05 -5.1478067e-05 9.7020639e-06 -390.38611 0 505600 -390.38611 -390.38611 -3.9984971e-09 -9.827241e-10 -3.0633217e-08 1.9620449e-08 -390.38611 0 505614 -390.38611 -390.38611 1.247985e-09 6.6062047e-10 -3.6788539e-10 3.45122e-09 -390.38611 0 Loop time of 0.852304 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38070353 -390.386110259 -390.386110259 Force two-norm initial, final = 0.820588 8.68875e-12 Force max component initial, final = 0.757456 4.10856e-12 Final line search alpha, max atom move = 1 4.10856e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72421 | 0.72421 | 0.72421 | 0.0 | 84.97 Neigh | 0.032829 | 0.032829 | 0.032829 | 0.0 | 3.85 Comm | 0.023627 | 0.023627 | 0.023627 | 0.0 | 2.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.07056 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 505614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505614 -390.35973 -390.35973 123.46916 19.579588 34.311042 316.51686 -390.35973 0 505700 -390.36093 -390.36093 1.3060763 0.40177003 0.33878005 3.1776789 -390.36093 0 505800 -390.36095 -390.36095 0.7296588 0.40591302 1.049728 0.73333534 -390.36095 0 505900 -390.36095 -390.36095 0.47670644 1.0284134 0.36737548 0.034330448 -390.36095 0 506000 -390.36095 -390.36095 1.3646671 0.80885989 2.2353954 1.0497461 -390.36095 0 506100 -390.36095 -390.36095 0.10951369 0.0080167195 0.17422493 0.14629942 -390.36095 0 506200 -390.36095 -390.36095 0.015494049 0.038995894 0.012398339 -0.0049120869 -390.36095 0 506300 -390.36095 -390.36095 0.013254715 0.024740164 0.014109072 0.00091490804 -390.36095 0 506400 -390.36095 -390.36095 2.715699e-05 0.00019393397 -0.00017877221 6.6309216e-05 -390.36095 0 506500 -390.36095 -390.36095 4.6580845e-05 -4.1858651e-05 9.8051563e-05 8.3549622e-05 -390.36095 0 506600 -390.36095 -390.36095 3.5853334e-07 -7.0901651e-07 -2.7765735e-07 2.0622739e-06 -390.36095 0 506700 -390.36095 -390.36095 -8.5159799e-08 -1.0297795e-07 -6.4288559e-08 -8.8212886e-08 -390.36095 0 506800 -390.36095 -390.36095 -3.7252458e-08 -4.6845763e-08 -1.9012857e-08 -4.5898752e-08 -390.36095 0 506855 -390.36095 -390.36095 7.1260791e-10 1.7400429e-10 6.3709897e-11 1.9001095e-09 -390.36095 0 Loop time of 1.141 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359728584 -390.360947092 -390.360947092 Force two-norm initial, final = 0.396133 3.90895e-12 Force max component initial, final = 0.376964 2.26284e-12 Final line search alpha, max atom move = 1 2.26284e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99177 | 0.99177 | 0.99177 | 0.0 | 86.92 Neigh | 0.026455 | 0.026455 | 0.026455 | 0.0 | 2.32 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 2.65 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.11 Other | | 0.0911 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 62 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 : 506855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506855 -390.32873 -390.32873 78.881991 -27.727407 43.455145 220.91824 -390.32873 0 506900 -390.32925 -390.32925 -6.1426044 2.6026906 -14.487421 -6.5430826 -390.32925 0 507000 -390.32927 -390.32927 3.6257475 5.1676742 3.1290731 2.580495 -390.32927 0 507100 -390.32927 -390.32927 0.55119073 0.53812243 0.32648523 0.78896453 -390.32927 0 507200 -390.32927 -390.32927 0.17273085 0.42164188 -0.031511277 0.12806194 -390.32927 0 507300 -390.32927 -390.32927 0.013112222 0.085175349 0.0078838217 -0.053722506 -390.32927 0 507400 -390.32927 -390.32927 -7.8206859e-05 0.00047378211 0.00012307157 -0.00083147426 -390.32927 0 507500 -390.32927 -390.32927 5.7575049e-06 9.1424482e-06 6.3534454e-06 1.7766212e-06 -390.32927 0 507600 -390.32927 -390.32927 7.9030315e-08 1.0932661e-07 9.3113072e-08 3.4651268e-08 -390.32927 0 507700 -390.32927 -390.32927 1.5491841e-09 2.2975614e-09 1.9949151e-09 3.5507576e-10 -390.32927 0 507800 -390.32927 -390.32927 1.9874256e-09 1.9326578e-09 2.328022e-09 1.7015972e-09 -390.32927 0 507802 -390.32927 -390.32927 -3.8570482e-09 -5.8169839e-09 -4.2072426e-09 -1.5469182e-09 -390.32927 0 Loop time of 0.864749 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328731266 -390.329271697 -390.329271697 Force two-norm initial, final = 0.279945 8.93231e-12 Force max component initial, final = 0.263148 6.93015e-12 Final line search alpha, max atom move = 1 6.93015e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76209 | 0.76209 | 0.76209 | 0.0 | 88.13 Neigh | 0.0088987 | 0.0088987 | 0.0088987 | 0.0 | 1.03 Comm | 0.022399 | 0.022399 | 0.022399 | 0.0 | 2.59 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.11 Other | | 0.07023 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 507802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507802 -390.29359 -390.29359 75.023754 -26.262045 55.618582 195.71473 -390.29359 0 507900 -390.29397 -390.29397 5.0326136 3.2165975 6.6894156 5.1918279 -390.29397 0 508000 -390.29398 -390.29398 0.031937715 0.31920094 -0.027944676 -0.19544311 -390.29398 0 508100 -390.29398 -390.29398 -0.057578012 -0.13115909 0.019619906 -0.061194856 -390.29398 0 508200 -390.29398 -390.29398 -0.0042017471 0.023299786 0.10132165 -0.13722668 -390.29398 0 508300 -390.29398 -390.29398 -0.0012130642 -0.038931104 0.022390703 0.012901208 -390.29398 0 508400 -390.29398 -390.29398 0.00060078024 0.0051588286 -0.0035777767 0.00022128878 -390.29398 0 508500 -390.29398 -390.29398 0.0019857673 0.002482693 0.0059656476 -0.0024910386 -390.29398 0 508600 -390.29398 -390.29398 -4.2832375e-05 3.3543211e-05 -8.345749e-06 -0.00015369459 -390.29398 0 508700 -390.29398 -390.29398 -0.00010546293 -0.00011956599 -0.00015939929 -3.7423508e-05 -390.29398 0 508800 -390.29398 -390.29398 6.1694783e-08 -1.3354617e-08 -2.7302483e-08 2.2574145e-07 -390.29398 0 508900 -390.29398 -390.29398 -1.1738464e-10 -3.3886447e-09 -4.4098376e-09 7.4463285e-09 -390.29398 0 509000 -390.29398 -390.29398 7.6872105e-09 9.5375586e-09 4.3361426e-09 9.1879304e-09 -390.29398 0 509100 -390.29398 -390.29398 1.8624472e-09 2.4474675e-09 1.0351535e-09 2.1047204e-09 -390.29398 0 509193 -390.29398 -390.29398 2.5734398e-09 2.0771833e-09 2.7022139e-09 2.9409223e-09 -390.29398 0 Loop time of 1.32728 on 1 procs for 1391 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 = -390.293593813 -390.293975273 -390.293975273 Force two-norm initial, final = 0.251302 5.64428e-12 Force max component initial, final = 0.23315 3.5033e-12 Final line search alpha, max atom move = 1 3.5033e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 88.13 Neigh | 0.010815 | 0.010815 | 0.010815 | 0.0 | 0.81 Comm | 0.034402 | 0.034402 | 0.034402 | 0.0 | 2.59 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.11 Other | | 0.1106 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 509193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509193 -390.26031 -390.26031 90.254531 7.1075721 59.256959 204.39906 -390.26031 0 509200 -390.26054 -390.26054 -34.703551 -45.314573 -38.442683 -20.353398 -390.26054 0 509300 -390.26065 -390.26065 -0.3276621 -1.0168633 -0.58455385 0.61843085 -390.26065 0 509400 -390.26065 -390.26065 0.010618341 0.021093725 0.030005732 -0.019244433 -390.26065 0 509500 -390.26065 -390.26065 -0.0082604854 -0.028148616 0.012194369 -0.0088272087 -390.26065 0 509505 -390.26065 -390.26065 0.0052387031 0.0013719875 0.012957863 0.0013862587 -390.26065 0 Loop time of 0.307038 on 1 procs for 312 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.260309303 -390.260654252 -390.260654252 Force two-norm initial, final = 0.258677 4.78489e-05 Force max component initial, final = 0.243519 1.54397e-05 Final line search alpha, max atom move = 1 1.54397e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25774 | 0.25774 | 0.25774 | 0.0 | 83.94 Neigh | 0.015234 | 0.015234 | 0.015234 | 0.0 | 4.96 Comm | 0.0087364 | 0.0087364 | 0.0087364 | 0.0 | 2.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.10 Other | | 0.02494 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 509505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509505 -390.23478 -390.23478 100.25973 41.847462 46.247388 212.68434 -390.23478 0 509600 -390.23507 -390.23507 -1.1476797 5.821943 -3.4572657 -5.8077163 -390.23507 0 509700 -390.23508 -390.23508 -0.024328298 -0.038600212 0.017121438 -0.051506121 -390.23508 0 509800 -390.23508 -390.23508 -0.077643144 -0.16145169 -0.075339912 0.0038621764 -390.23508 0 509900 -390.23508 -390.23508 0.054277543 0.012619231 0.11487348 0.035339919 -390.23508 0 510000 -390.23508 -390.23508 -0.0052947302 -0.01671809 -0.0096473678 0.010481268 -390.23508 0 510100 -390.23508 -390.23508 0.0025748892 0.0036160053 -0.0036475499 0.0077562124 -390.23508 0 510200 -390.23508 -390.23508 0.00047946514 -0.0044608473 -0.0016830722 0.0075823149 -390.23508 0 510282 -390.23508 -390.23508 -0.0022768618 -0.0020163558 -0.0027775073 -0.0020367222 -390.23508 0 Loop time of 0.735752 on 1 procs for 777 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 = -390.234777559 -390.235077591 -390.235077591 Force two-norm initial, final = 0.267192 5.13631e-06 Force max component initial, final = 0.253422 3.3101e-06 Final line search alpha, max atom move = 1 3.3101e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63642 | 0.63642 | 0.63642 | 0.0 | 86.50 Neigh | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.41 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 2.68 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06093 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 44 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 : 510282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510282 -390.22108 -390.22108 97.106319 65.847573 24.5899 200.88148 -390.22108 0 510300 -390.22124 -390.22124 6.5494458 10.920365 1.344323 7.3836495 -390.22124 0 510400 -390.22129 -390.22129 0.35150693 1.2286104 -0.4386416 0.26455199 -390.22129 0 510500 -390.22129 -390.22129 0.15679973 0.47871869 0.32261233 -0.33093184 -390.22129 0 510600 -390.22129 -390.22129 0.18648611 -0.43647384 0.4965538 0.49937836 -390.22129 0 510700 -390.22129 -390.22129 -0.0033643582 0.097399704 -0.13525213 0.027759348 -390.22129 0 510800 -390.22129 -390.22129 -0.0075768108 -0.038076738 0.012442589 0.0029037173 -390.22129 0 510900 -390.22129 -390.22129 -0.0047601607 -0.0034842872 -0.0038317115 -0.0069644834 -390.22129 0 511000 -390.22129 -390.22129 0.0002051834 0.00011511962 8.0321778e-05 0.00042010881 -390.22129 0 511100 -390.22129 -390.22129 -5.4063579e-06 4.5690455e-06 -1.4640341e-05 -6.1477781e-06 -390.22129 0 511200 -390.22129 -390.22129 1.0915496e-08 2.8809021e-09 1.940648e-08 1.0459107e-08 -390.22129 0 511300 -390.22129 -390.22129 -1.3632191e-08 -1.9221222e-08 -1.7839993e-08 -3.835358e-09 -390.22129 0 511348 -390.22129 -390.22129 -6.4207239e-10 -1.3152635e-09 -6.7631661e-11 -5.4332199e-10 -390.22129 0 Loop time of 0.996858 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.221078921 -390.221289915 -390.221289915 Force two-norm initial, final = 0.255105 2.13464e-12 Force max component initial, final = 0.239392 1.56753e-12 Final line search alpha, max atom move = 1 1.56753e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86922 | 0.86922 | 0.86922 | 0.0 | 87.20 Neigh | 0.016264 | 0.016264 | 0.016264 | 0.0 | 1.63 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 2.69 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.10 Other | | 0.08334 | | | 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: 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 = 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 : 511348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511348 -390.22056 -390.22056 73.804445 65.597417 3.4248043 152.39111 -390.22056 0 511400 -390.22065 -390.22065 -2.9713829 -2.2315075 -7.2351221 0.55248078 -390.22065 0 511500 -390.22066 -390.22066 1.6110649 2.4447703 1.547454 0.84097059 -390.22066 0 511600 -390.22066 -390.22066 0.51517526 0.37215142 0.31068528 0.86268907 -390.22066 0 511700 -390.22066 -390.22066 0.10447644 0.38965045 0.053909672 -0.13013079 -390.22066 0 511800 -390.22066 -390.22066 -0.00067261871 3.2789784e-05 -0.0028288948 0.00077824886 -390.22066 0 511900 -390.22066 -390.22066 -0.0010416242 -0.00079321151 -0.001484562 -0.00084709918 -390.22066 0 512000 -390.22066 -390.22066 -3.0588378e-07 -3.8481838e-06 7.8029188e-06 -4.8723864e-06 -390.22066 0 512100 -390.22066 -390.22066 -2.659347e-07 -2.7370401e-07 -3.4710646e-07 -1.7699363e-07 -390.22066 0 512193 -390.22066 -390.22066 3.033447e-09 1.8937968e-09 4.1231636e-09 3.0833807e-09 -390.22066 0 Loop time of 0.763805 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.220562444 -390.220658265 -390.220658265 Force two-norm initial, final = 0.198521 7.4982e-12 Force max component initial, final = 0.181631 4.91513e-12 Final line search alpha, max atom move = 1 4.91513e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66407 | 0.66407 | 0.66407 | 0.0 | 86.94 Neigh | 0.016398 | 0.016398 | 0.016398 | 0.0 | 2.15 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 2.66 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.06199 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 512193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512193 -390.23157 -390.23157 37.726287 44.686036 -13.499067 81.991892 -390.23157 0 512200 -390.23161 -390.23161 -9.6892113 -4.4024494 -6.4114103 -18.253774 -390.23161 0 512300 -390.23163 -390.23163 0.12562136 -0.55908996 0.74301833 0.19293571 -390.23163 0 512400 -390.23163 -390.23163 -0.063623132 0.047770562 -0.15895671 -0.079683245 -390.23163 0 512500 -390.23163 -390.23163 -0.12491854 -0.22900541 -0.065928859 -0.079821352 -390.23163 0 512600 -390.23163 -390.23163 -0.019309426 -0.019760254 -0.015909856 -0.022258167 -390.23163 0 512700 -390.23163 -390.23163 2.1936785e-05 0.00041289083 -0.0002414469 -0.00010563357 -390.23163 0 512800 -390.23163 -390.23163 1.6751854e-05 1.8551731e-05 1.6182837e-05 1.5520994e-05 -390.23163 0 512900 -390.23163 -390.23163 2.9164994e-08 7.6660164e-08 -2.9362854e-08 4.0197672e-08 -390.23163 0 512977 -390.23163 -390.23163 -2.685506e-09 -1.3192475e-09 -2.5758785e-09 -4.1613919e-09 -390.23163 0 Loop time of 0.697445 on 1 procs for 784 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.231570808 -390.23162635 -390.23162635 Force two-norm initial, final = 0.115247 7.63172e-12 Force max component initial, final = 0.0977335 4.96018e-12 Final line search alpha, max atom move = 1 4.96018e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61437 | 0.61437 | 0.61437 | 0.0 | 88.09 Neigh | 0.0070829 | 0.0070829 | 0.0070829 | 0.0 | 1.02 Comm | 0.018154 | 0.018154 | 0.018154 | 0.0 | 2.60 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.05697 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 512977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512977 -390.25049 -390.25049 12.077308 32.908106 -18.223997 21.547815 -390.25049 0 513000 -390.25059 -390.25059 -0.45996486 -1.2570313 0.044205273 -0.1670686 -390.25059 0 513100 -390.25059 -390.25059 -0.19443159 -0.17272773 0.0023460513 -0.4129131 -390.25059 0 513200 -390.25059 -390.25059 -0.12372415 -0.25111575 -0.12218653 0.0021298339 -390.25059 0 513238 -390.25059 -390.25059 -0.037308863 -0.11117446 0.0061055083 -0.0068576386 -390.25059 0 Loop time of 0.238253 on 1 procs for 261 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 = -390.250488368 -390.250591071 -390.250591071 Force two-norm initial, final = 0.0642177 0.000152343 Force max component initial, final = 0.0392277 0.000132521 Final line search alpha, max atom move = 1 0.000132521 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20848 | 0.20848 | 0.20848 | 0.0 | 87.50 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 1.58 Comm | 0.0065966 | 0.0065966 | 0.0065966 | 0.0 | 2.77 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.11 Other | | 0.0191 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 513238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513238 -390.2725 -390.2725 -1.0337235 32.991186 -8.0964548 -27.995901 -390.2725 0 513300 -390.27268 -390.27268 1.8608065 2.2669326 1.4766561 1.8388307 -390.27268 0 513400 -390.27268 -390.27268 0.39798818 0.17110052 0.42959148 0.59327254 -390.27268 0 513500 -390.27268 -390.27268 -0.16781085 -0.054043149 -0.2307468 -0.2186426 -390.27268 0 513600 -390.27268 -390.27268 -0.1161079 0.13165208 -0.17811058 -0.30186521 -390.27268 0 513625 -390.27268 -390.27268 0.12377606 0.11307868 0.1142995 0.14395 -390.27268 0 Loop time of 0.369034 on 1 procs for 387 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272501328 -390.272679013 -390.272679013 Force two-norm initial, final = 0.0707828 0.000258738 Force max component initial, final = 0.0393267 0.000171595 Final line search alpha, max atom move = 1 0.000171595 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31939 | 0.31939 | 0.31939 | 0.0 | 86.55 Neigh | 0.0084784 | 0.0084784 | 0.0084784 | 0.0 | 2.30 Comm | 0.010285 | 0.010285 | 0.010285 | 0.0 | 2.79 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.10 Other | | 0.03042 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 513625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513625 -390.29298 -390.29298 -18.773967 22.974184 8.1048377 -87.400921 -390.29298 0 513700 -390.29331 -390.29331 1.727873 -0.72372455 3.6742136 2.23313 -390.29331 0 513800 -390.29331 -390.29331 -0.44533481 -0.091722237 -1.1382028 -0.1060794 -390.29331 0 513900 -390.29331 -390.29331 -0.01713184 -0.026025617 -0.0008612861 -0.024508616 -390.29331 0 514000 -390.29331 -390.29331 -0.0011415143 -0.00020078429 -0.0056931089 0.0024693503 -390.29331 0 514100 -390.29331 -390.29331 -1.0366652e-05 6.1710336e-05 -1.136317e-05 -8.1447121e-05 -390.29331 0 514134 -390.29331 -390.29331 -1.0057595e-05 -7.0179475e-06 -1.0652576e-05 -1.2502263e-05 -390.29331 0 Loop time of 0.490547 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292982204 -390.293310469 -390.293310469 Force two-norm initial, final = 0.123233 2.1455e-08 Force max component initial, final = 0.104183 1.49034e-08 Final line search alpha, max atom move = 1 1.49034e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42502 | 0.42502 | 0.42502 | 0.0 | 86.64 Neigh | 0.011549 | 0.011549 | 0.011549 | 0.0 | 2.35 Comm | 0.013559 | 0.013559 | 0.013559 | 0.0 | 2.76 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.11 Other | | 0.03976 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 514134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514134 -390.30957 -390.30957 -69.747259 -25.714551 16.865425 -200.39265 -390.30957 0 514200 -390.31048 -390.31048 1.4600793 1.6102189 1.3293761 1.4406429 -390.31048 0 514300 -390.31052 -390.31052 -0.066356331 0.17035517 -0.081769651 -0.28765451 -390.31052 0 514400 -390.31052 -390.31052 -0.45188392 -0.60825097 -0.15769537 -0.58970543 -390.31052 0 514500 -390.31052 -390.31052 -0.22658735 -0.18053207 -0.27890553 -0.22032445 -390.31052 0 514600 -390.31052 -390.31052 0.010370158 0.0073718749 0.026842732 -0.0031041324 -390.31052 0 514700 -390.31052 -390.31052 0.00021892846 -9.3286814e-05 0.0003217732 0.000428299 -390.31052 0 514800 -390.31052 -390.31052 0.00011373661 -0.00061603829 0.00013052927 0.00082671887 -390.31052 0 514900 -390.31052 -390.31052 -2.2054206e-06 -2.1517167e-06 -2.1679113e-06 -2.2966337e-06 -390.31052 0 515000 -390.31052 -390.31052 2.2788332e-09 2.8067691e-08 -4.1659745e-09 -1.7065217e-08 -390.31052 0 515100 -390.31052 -390.31052 -4.8069291e-10 -1.3507509e-08 -3.5406921e-09 1.5606122e-08 -390.31052 0 515164 -390.31052 -390.31052 2.8223491e-10 -5.3289064e-10 4.4433548e-10 9.3525988e-10 -390.31052 0 Loop time of 0.97553 on 1 procs for 1030 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309568412 -390.310515258 -390.310515258 Force two-norm initial, final = 0.256866 2.42076e-12 Force max component initial, final = 0.238856 1.11484e-12 Final line search alpha, max atom move = 1 1.11484e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84456 | 0.84456 | 0.84456 | 0.0 | 86.57 Neigh | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.33 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 2.70 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.11 Other | | 0.08075 | | | 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: 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 = 52 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 : 515164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515164 -390.32565 -390.32565 -207.77137 -152.04107 -12.832764 -458.44028 -390.32565 0 515200 -390.33009 -390.33009 5.6180575 27.615974 -1.954143 -8.807658 -390.33009 0 515300 -390.33073 -390.33073 -0.86004458 -0.12028406 -1.2905425 -1.1693072 -390.33073 0 515400 -390.33074 -390.33074 0.74818525 1.0774063 0.82219984 0.34494959 -390.33074 0 515500 -390.33074 -390.33074 -0.009138611 0.032904203 0.085161849 -0.14548189 -390.33074 0 515600 -390.33074 -390.33074 -0.0043800244 -0.0021514709 -0.0051667671 -0.0058218352 -390.33074 0 515700 -390.33074 -390.33074 -0.0066795984 -0.011897444 -0.014796977 0.0066556264 -390.33074 0 515800 -390.33074 -390.33074 -0.00031011786 -0.00078658913 -0.00033465844 0.00019089399 -390.33074 0 515900 -390.33074 -390.33074 0.00047980886 0.00049194259 0.00053348075 0.00041400325 -390.33074 0 516000 -390.33074 -390.33074 8.5208762e-08 9.602919e-08 7.3124726e-08 8.647237e-08 -390.33074 0 516011 -390.33074 -390.33074 -5.0321874e-08 -9.8584704e-08 -7.8077908e-08 2.5696991e-08 -390.33074 0 Loop time of 0.843474 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325653608 -390.330744583 -390.330744583 Force two-norm initial, final = 0.598294 1.56186e-10 Force max component initial, final = 0.546343 1.17433e-10 Final line search alpha, max atom move = 1 1.17433e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71027 | 0.71027 | 0.71027 | 0.0 | 84.21 Neigh | 0.039505 | 0.039505 | 0.039505 | 0.0 | 4.68 Comm | 0.023537 | 0.023537 | 0.023537 | 0.0 | 2.79 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.10 Other | | 0.06911 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516011 -390.36105 -390.36105 -348.82099 -232.15598 -79.84005 -734.46694 -390.36105 0 516100 -390.37182 -390.37182 -13.248032 -15.794189 -14.105565 -9.8443417 -390.37182 0 516200 -390.372 -390.372 -8.0958273 1.3183455 -7.2263338 -18.379494 -390.372 0 516300 -390.37201 -390.37201 -1.5865088 -3.2096077 -1.1310913 -0.41882737 -390.37201 0 516400 -390.37202 -390.37202 -0.86866317 0.058076344 -1.4895874 -1.1744784 -390.37202 0 516500 -390.37202 -390.37202 -1.2066543 -1.0791411 -0.47770436 -2.0631174 -390.37202 0 516600 -390.37202 -390.37202 -0.12180122 -0.42513465 -0.050809954 0.11054093 -390.37202 0 516700 -390.37202 -390.37202 -0.081549416 0.088834165 -0.3174193 -0.016063115 -390.37202 0 516800 -390.37202 -390.37202 0.019478336 0.020967797 0.052967873 -0.015500663 -390.37202 0 516900 -390.37202 -390.37202 0.00078054913 0.0005144311 0.00034863723 0.001478579 -390.37202 0 517000 -390.37202 -390.37202 5.175429e-05 8.9455317e-05 -2.8574642e-05 9.4382193e-05 -390.37202 0 517100 -390.37202 -390.37202 4.4517161e-08 1.5170758e-07 7.6027668e-08 -9.4183763e-08 -390.37202 0 517200 -390.37202 -390.37202 6.9726279e-11 -4.2346761e-09 1.5574715e-08 -1.113086e-08 -390.37202 0 517218 -390.37202 -390.37202 4.5079755e-09 5.2117585e-09 3.4705032e-09 4.8416648e-09 -390.37202 0 Loop time of 1.18259 on 1 procs for 1207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361045739 -390.372015976 -390.372015976 Force two-norm initial, final = 0.955014 1.05083e-11 Force max component initial, final = 0.874775 6.2028e-12 Final line search alpha, max atom move = 1 6.2028e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0102 | 1.0102 | 1.0102 | 0.0 | 85.42 Neigh | 0.04205 | 0.04205 | 0.04205 | 0.0 | 3.56 Comm | 0.032198 | 0.032198 | 0.032198 | 0.0 | 2.72 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.10 Other | | 0.09677 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517218 -390.41948 -390.41948 -277.47833 -90.175283 -119.29159 -622.96811 -390.41948 0 517300 -390.42514 -390.42514 5.239267 -39.999582 81.883267 -26.165884 -390.42514 0 517400 -390.42522 -390.42522 -1.4135829 0.36007278 -3.1976026 -1.403219 -390.42522 0 517500 -390.42522 -390.42522 -1.0346528 -0.38091455 -2.5360161 -0.18702772 -390.42522 0 517600 -390.42522 -390.42522 0.43281323 0.80145811 -0.069411084 0.56639266 -390.42522 0 517700 -390.42522 -390.42522 0.053225008 -0.019870599 0.12190518 0.057640445 -390.42522 0 517800 -390.42522 -390.42522 0.011551536 0.0058501971 0.027311587 0.001492825 -390.42522 0 517900 -390.42522 -390.42522 0.00065217998 0.0013753611 0.00062366394 -4.2485147e-05 -390.42522 0 518000 -390.42522 -390.42522 -3.434829e-06 -2.5388831e-06 -3.887591e-06 -3.8780129e-06 -390.42522 0 518100 -390.42522 -390.42522 1.2500542e-08 5.6826694e-09 1.2475448e-08 1.9343509e-08 -390.42522 0 518138 -390.42522 -390.42522 8.4170541e-09 1.7769284e-08 7.9767249e-09 -4.9484617e-10 -390.42522 0 Loop time of 0.914886 on 1 procs for 920 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 = -390.419484801 -390.425219883 -390.425219883 Force two-norm initial, final = 0.790695 2.7454e-11 Force max component initial, final = 0.741362 2.1133e-11 Final line search alpha, max atom move = 1 2.1133e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77721 | 0.77721 | 0.77721 | 0.0 | 84.95 Neigh | 0.03642 | 0.03642 | 0.03642 | 0.0 | 3.98 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 2.75 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.0749 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518138 -390.47009 -390.47009 -191.96573 -14.790673 -115.53977 -445.56674 -390.47009 0 518200 -390.47263 -390.47263 -1.5772599 11.990943 -21.732401 5.0096784 -390.47263 0 518300 -390.4727 -390.4727 -0.98830812 0.090816924 -3.015241 -0.040500332 -390.4727 0 518400 -390.4727 -390.4727 0.0019472674 0.05211044 0.29171356 -0.3379822 -390.4727 0 518500 -390.4727 -390.4727 0.036189871 -0.022634079 0.14881735 -0.017613659 -390.4727 0 518600 -390.4727 -390.4727 -0.0046637056 -0.012105864 -0.0082647415 0.0063794884 -390.4727 0 518700 -390.4727 -390.4727 -0.0089419793 -0.011513482 0.0032824989 -0.018594955 -390.4727 0 518800 -390.4727 -390.4727 -0.0016129584 -0.0035560457 0.00058850298 -0.0018713324 -390.4727 0 518900 -390.4727 -390.4727 -2.7542628e-05 -1.7787765e-05 -1.6257036e-05 -4.8583083e-05 -390.4727 0 519000 -390.4727 -390.4727 1.0797322e-08 -1.1398283e-08 2.0957715e-08 2.2832534e-08 -390.4727 0 519100 -390.4727 -390.4727 -4.8469025e-10 -2.6856752e-10 -2.9874306e-09 1.8019274e-09 -390.4727 0 519112 -390.4727 -390.4727 -3.4527219e-09 8.7548986e-10 -4.5080929e-09 -6.7255626e-09 -390.4727 0 Loop time of 0.960128 on 1 procs for 974 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 = -390.470094497 -390.472702093 -390.472702093 Force two-norm initial, final = 0.568313 1.02814e-11 Force max component initial, final = 0.529986 8.00048e-12 Final line search alpha, max atom move = 1 8.00048e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82038 | 0.82038 | 0.82038 | 0.0 | 85.45 Neigh | 0.032662 | 0.032662 | 0.032662 | 0.0 | 3.40 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 2.76 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.11 Other | | 0.07933 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 519112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519112 -390.50616 -390.50616 -138.47167 -36.776781 -83.335358 -295.30286 -390.50616 0 519200 -390.50723 -390.50723 2.292193 -7.7639988 13.549186 1.0913914 -390.50723 0 519300 -390.50725 -390.50725 -0.40659789 -1.3231669 0.28285771 -0.17948448 -390.50725 0 519400 -390.50725 -390.50725 -0.43876638 -0.37897681 0.026506344 -0.96382867 -390.50725 0 519500 -390.50725 -390.50725 0.99214456 0.3156422 1.4689587 1.1918328 -390.50725 0 519600 -390.50725 -390.50725 -0.014100346 0.055087071 -0.12576966 0.028381552 -390.50725 0 519700 -390.50725 -390.50725 0.0018134744 -0.00085203465 0.003319172 0.002973286 -390.50725 0 519800 -390.50725 -390.50725 -1.885663e-05 -0.0001633963 -0.0004610495 0.00056787592 -390.50725 0 519900 -390.50725 -390.50725 -5.0719298e-06 -3.9835663e-06 -6.5773717e-06 -4.6548515e-06 -390.50725 0 520000 -390.50725 -390.50725 -6.7322476e-09 1.7762515e-08 -4.0444525e-08 2.4852672e-09 -390.50725 0 520100 -390.50725 -390.50725 4.842798e-09 5.914355e-09 7.9702676e-09 6.4377151e-10 -390.50725 0 520134 -390.50725 -390.50725 8.55998e-09 1.1123092e-08 9.6774737e-09 4.8793746e-09 -390.50725 0 Loop time of 0.995962 on 1 procs for 1022 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 = -390.506164492 -390.507254638 -390.507254638 Force two-norm initial, final = 0.380916 2.52889e-11 Force max component initial, final = 0.351148 1.32229e-11 Final line search alpha, max atom move = 1 1.32229e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86456 | 0.86456 | 0.86456 | 0.0 | 86.81 Neigh | 0.022955 | 0.022955 | 0.022955 | 0.0 | 2.30 Comm | 0.026404 | 0.026404 | 0.026404 | 0.0 | 2.65 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.10 Other | | 0.08087 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 56 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 : 520134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520134 -390.52677 -390.52677 -59.224153 -20.097871 -29.914636 -127.65995 -390.52677 0 520200 -390.52694 -390.52694 -4.6366901 -0.52208425 -6.577116 -6.81087 -390.52694 0 520300 -390.52694 -390.52694 -0.64826842 -0.091093459 -1.4752969 -0.37841493 -390.52694 0 520400 -390.52694 -390.52694 -0.30386531 -0.35454753 0.046145782 -0.60319419 -390.52694 0 520500 -390.52694 -390.52694 0.46369094 0.75116252 0.24204104 0.39786925 -390.52694 0 520600 -390.52694 -390.52694 0.12682205 0.28092671 0.072941633 0.026597797 -390.52694 0 520700 -390.52694 -390.52694 0.19096915 0.068471832 0.31194968 0.19248592 -390.52694 0 520800 -390.52694 -390.52694 0.059825074 0.097561102 0.050474947 0.031439172 -390.52694 0 520898 -390.52694 -390.52694 -0.00065409261 -0.0011158309 -0.0011301002 0.00028365322 -390.52694 0 Loop time of 0.733461 on 1 procs for 764 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526766805 -390.526944193 -390.526944193 Force two-norm initial, final = 0.162698 7.39792e-06 Force max component initial, final = 0.151771 1.51324e-06 Final line search alpha, max atom move = 1 1.51324e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 87.61 Neigh | 0.011009 | 0.011009 | 0.011009 | 0.0 | 1.50 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 2.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.05971 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 520898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520898 -390.53102 -390.53102 33.941378 24.349686 25.91236 51.562087 -390.53102 0 520900 -390.53102 -390.53102 -7.1179003 7.6246753 6.1918239 -35.1702 -390.53102 0 521000 -390.53108 -390.53108 0.13761717 -0.50914258 0.48536917 0.43662493 -390.53108 0 521100 -390.53108 -390.53108 -0.2200274 -0.073648607 -0.33312104 -0.25331254 -390.53108 0 521200 -390.53108 -390.53108 0.11658772 0.27222819 -0.070093332 0.14762829 -390.53108 0 521300 -390.53108 -390.53108 0.004071619 -0.014770371 0.025902644 0.0010825833 -390.53108 0 521400 -390.53108 -390.53108 0.0094680395 -0.013766499 0.016931874 0.025238743 -390.53108 0 521500 -390.53108 -390.53108 -0.00013780599 -0.00072930276 -0.0011948012 0.001510686 -390.53108 0 521600 -390.53108 -390.53108 -0.00011421212 -6.4335858e-06 -0.00031127165 -2.4931124e-05 -390.53108 0 521700 -390.53108 -390.53108 2.7150497e-08 2.5022744e-07 1.1154973e-07 -2.8032567e-07 -390.53108 0 521800 -390.53108 -390.53108 8.6254373e-10 -4.6622713e-09 5.4616868e-09 1.7882157e-09 -390.53108 0 521829 -390.53108 -390.53108 -3.1410018e-10 5.522845e-10 1.6819844e-10 -1.6627835e-09 -390.53108 0 Loop time of 0.882845 on 1 procs for 931 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 = -390.531016301 -390.531078133 -390.531078133 Force two-norm initial, final = 0.0794961 2.50901e-12 Force max component initial, final = 0.0612957 1.97672e-12 Final line search alpha, max atom move = 1 1.97672e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7801 | 0.7801 | 0.7801 | 0.0 | 88.36 Neigh | 0.0060112 | 0.0060112 | 0.0060112 | 0.0 | 0.68 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 2.56 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.11 Other | | 0.07302 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 521829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521829 -390.51819 -390.51819 119.23696 51.661396 79.703957 226.34552 -390.51819 0 521900 -390.51896 -390.51896 12.017383 20.781284 -5.7380609 21.008927 -390.51896 0 522000 -390.51897 -390.51897 -1.284484 -2.4828747 -1.2254857 -0.14509177 -390.51897 0 522100 -390.51897 -390.51897 -0.12757128 -0.10371079 -0.086209971 -0.19279308 -390.51897 0 522200 -390.51897 -390.51897 0.054679236 0.062979458 0.059593061 0.041465189 -390.51897 0 522300 -390.51897 -390.51897 0.00038729672 0.011250332 0.017746598 -0.02783504 -390.51897 0 522400 -390.51897 -390.51897 0.00028338991 0.0012305478 0.0027356293 -0.0031160073 -390.51897 0 522500 -390.51897 -390.51897 0.00025650397 0.0012591751 0.00076555497 -0.0012552182 -390.51897 0 522600 -390.51897 -390.51897 -3.6265914e-06 5.3531836e-06 -1.2434656e-05 -3.7983019e-06 -390.51897 0 522700 -390.51897 -390.51897 1.3937551e-08 5.1127806e-08 4.7093714e-09 -1.4024524e-08 -390.51897 0 522761 -390.51897 -390.51897 -3.0364899e-08 -3.186537e-08 -2.7932112e-08 -3.1297216e-08 -390.51897 0 Loop time of 0.881515 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518191143 -390.518965918 -390.518965918 Force two-norm initial, final = 0.307036 6.26845e-11 Force max component initial, final = 0.269086 3.78897e-11 Final line search alpha, max atom move = 1 3.78897e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75919 | 0.75919 | 0.75919 | 0.0 | 86.12 Neigh | 0.025821 | 0.025821 | 0.025821 | 0.0 | 2.93 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 2.70 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.11 Other | | 0.07152 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 522761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522761 -390.48876 -390.48876 171.04437 22.052509 109.83155 381.24906 -390.48876 0 522800 -390.49066 -390.49066 -6.9679415 -11.108295 -19.159507 9.3639772 -390.49066 0 522900 -390.49076 -390.49076 2.3707108 -0.42330997 5.3700105 2.1654318 -390.49076 0 523000 -390.49076 -390.49076 0.24076297 -0.0053006096 0.23517939 0.49241013 -390.49076 0 523100 -390.49076 -390.49076 0.039703595 0.071823914 0.0047472954 0.042539575 -390.49076 0 523189 -390.49076 -390.49076 -0.00014729999 -0.00026539589 0.0015317863 -0.0017082903 -390.49076 0 Loop time of 0.410031 on 1 procs for 428 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488759829 -390.49076399 -390.49076399 Force two-norm initial, final = 0.496363 4.18691e-06 Force max component initial, final = 0.453307 2.03107e-06 Final line search alpha, max atom move = 1 2.03107e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33608 | 0.33608 | 0.33608 | 0.0 | 81.96 Neigh | 0.030834 | 0.030834 | 0.030834 | 0.0 | 7.52 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.88 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03084 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 523189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523189 -390.44617 -390.44617 230.23045 26.142254 120.50171 544.04738 -390.44617 0 523200 -390.4496 -390.4496 12.870608 -55.235648 37.811426 56.036047 -390.4496 0 523300 -390.45017 -390.45017 0.41817702 0.97869651 -0.26244744 0.53828199 -390.45017 0 523400 -390.45018 -390.45018 -3.7495679 -3.2976836 -2.9918127 -4.9592074 -390.45018 0 523500 -390.45018 -390.45018 0.02841163 0.028427883 0.00211659 0.054690417 -390.45018 0 523600 -390.45018 -390.45018 -0.036965415 0.14996795 -0.25330184 -0.0075623564 -390.45018 0 523700 -390.45018 -390.45018 -0.00054790584 -0.0011605113 0.0011912849 -0.0016744911 -390.45018 0 523800 -390.45018 -390.45018 -1.773831e-05 -5.649969e-05 -4.1461242e-06 7.4308835e-06 -390.45018 0 523900 -390.45018 -390.45018 -2.5197938e-06 1.0166434e-06 -2.430296e-06 -6.1457287e-06 -390.45018 0 524000 -390.45018 -390.45018 -1.7714697e-08 -5.5030673e-08 3.7374102e-09 -1.8508282e-09 -390.45018 0 524073 -390.45018 -390.45018 2.8933516e-09 4.7174877e-09 1.6188478e-09 2.3437192e-09 -390.45018 0 Loop time of 0.888832 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446169764 -390.450179319 -390.450179319 Force two-norm initial, final = 0.695226 8.50397e-12 Force max component initial, final = 0.647011 5.6129e-12 Final line search alpha, max atom move = 1 5.6129e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7555 | 0.7555 | 0.7555 | 0.0 | 85.00 Neigh | 0.033569 | 0.033569 | 0.033569 | 0.0 | 3.78 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 2.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.11 Other | | 0.07405 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 78 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 : 524073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524073 -390.40186 -390.40186 332.2284 148.32181 122.26444 726.09896 -390.40186 0 524100 -390.40881 -390.40881 -138.58936 -117.32526 -56.481559 -241.96127 -390.40881 0 524200 -390.40947 -390.40947 -3.8363846 -2.6030398 -3.784198 -5.1219161 -390.40947 0 524300 -390.40949 -390.40949 0.77723944 -0.046700812 -0.47302851 2.8514476 -390.40949 0 524400 -390.40949 -390.40949 0.25173888 0.18995219 0.18145901 0.38380542 -390.40949 0 524500 -390.40949 -390.40949 -0.0049694076 -0.019142557 0.023116274 -0.01888194 -390.40949 0 524600 -390.40949 -390.40949 -0.020597611 -0.0099828254 -0.020187098 -0.03162291 -390.40949 0 524700 -390.40949 -390.40949 -0.00017676759 -0.00013340469 -0.00012573314 -0.00027116496 -390.40949 0 524800 -390.40949 -390.40949 -7.0878721e-08 -5.8823894e-06 6.0079136e-06 -3.3816038e-07 -390.40949 0 524900 -390.40949 -390.40949 3.904593e-07 3.6576829e-07 3.4018599e-07 4.6542361e-07 -390.40949 0 525000 -390.40949 -390.40949 -6.8342115e-10 9.2019484e-10 -4.1761965e-09 1.2057382e-09 -390.40949 0 525040 -390.40949 -390.40949 -4.5777825e-10 -1.0441296e-09 -3.2322603e-10 -5.9791692e-12 -390.40949 0 Loop time of 0.932405 on 1 procs for 967 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 = -390.401855846 -390.409494976 -390.409494976 Force two-norm initial, final = 0.932954 2.40289e-12 Force max component initial, final = 0.863776 1.24274e-12 Final line search alpha, max atom move = 1 1.24274e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78123 | 0.78123 | 0.78123 | 0.0 | 83.79 Neigh | 0.050291 | 0.050291 | 0.050291 | 0.0 | 5.39 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 2.81 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.07359 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525040 -390.37364 -390.37364 355.69899 211.57431 97.978929 757.54374 -390.37364 0 525100 -390.38172 -390.38172 -39.592906 -113.46265 28.033801 -33.349865 -390.38172 0 525200 -390.3819 -390.3819 -2.6731554 -0.71898457 -7.1138869 -0.18659489 -390.3819 0 525300 -390.3819 -390.3819 0.30004367 0.26782721 0.25774866 0.37455514 -390.3819 0 525400 -390.3819 -390.3819 0.024761293 -0.046938665 0.011771395 0.10945115 -390.3819 0 525500 -390.3819 -390.3819 0.31222204 0.73179558 0.39165721 -0.18678666 -390.3819 0 525600 -390.3819 -390.3819 0.025169775 0.0062733585 0.0042828017 0.064953164 -390.3819 0 525698 -390.3819 -390.3819 0.0032492403 -9.079755e-05 0.002951614 0.0068869045 -390.3819 0 Loop time of 0.649029 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373638069 -390.381899376 -390.381899376 Force two-norm initial, final = 0.982411 1.16334e-05 Force max component initial, final = 0.901639 8.19685e-06 Final line search alpha, max atom move = 1 8.19685e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54318 | 0.54318 | 0.54318 | 0.0 | 83.69 Neigh | 0.035266 | 0.035266 | 0.035266 | 0.0 | 5.43 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 2.82 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.0515 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 78 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 : 525698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525698 -390.35613 -390.35613 179.68781 69.491066 49.020745 420.55162 -390.35613 0 525700 -390.35627 -390.35627 -17.467445 7.7205566 14.397188 -74.52008 -390.35627 0 525800 -390.35837 -390.35837 -1.0706646 4.5574782 -1.4856524 -6.2838195 -390.35837 0 525900 -390.35837 -390.35837 0.23728627 0.24072899 0.27581349 0.19531634 -390.35837 0 526000 -390.35837 -390.35837 0.12206126 0.13607915 0.20066827 0.029436356 -390.35837 0 526100 -390.35837 -390.35837 0.059793192 0.16660997 -0.01095555 0.023725158 -390.35837 0 526200 -390.35837 -390.35837 0.0636022 0.0082340185 0.10254649 0.080026095 -390.35837 0 526300 -390.35837 -390.35837 0.064616011 0.097591152 0.025174507 0.071082374 -390.35837 0 526400 -390.35837 -390.35837 0.057842341 0.048570895 0.064014196 0.060941932 -390.35837 0 526500 -390.35837 -390.35837 -0.0023265486 -0.00081747471 -0.0043196576 -0.0018425135 -390.35837 0 526600 -390.35837 -390.35837 5.4076704e-05 6.4208115e-05 0.00045218915 -0.00035416715 -390.35837 0 526700 -390.35837 -390.35837 -1.301953e-06 -1.8385254e-06 -4.1487517e-06 2.0814181e-06 -390.35837 0 526800 -390.35837 -390.35837 6.7613427e-08 6.4874126e-08 6.2088577e-08 7.5877579e-08 -390.35837 0 526900 -390.35837 -390.35837 1.1820701e-09 3.3252812e-09 -3.8008643e-09 4.0217934e-09 -390.35837 0 527000 -390.35837 -390.35837 3.4691056e-12 -4.3825443e-09 3.5707029e-10 4.0358813e-09 -390.35837 0 527036 -390.35837 -390.35837 2.1823482e-09 -3.6880103e-09 3.1405947e-09 7.0944601e-09 -390.35837 0 Loop time of 1.31554 on 1 procs for 1338 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 = -390.356130236 -390.358374229 -390.358374229 Force two-norm initial, final = 0.533242 1.13434e-11 Force max component initial, final = 0.500812 8.44803e-12 Final line search alpha, max atom move = 1 8.44803e-12 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1422 | 1.1422 | 1.1422 | 0.0 | 86.82 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 2.17 Comm | 0.034593 | 0.034593 | 0.034593 | 0.0 | 2.63 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.10 Other | | 0.1085 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 527036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527036 -390.32812 -390.32812 106.43597 -5.5035116 50.220992 274.59044 -390.32812 0 527100 -390.32897 -390.32897 -2.0018999 -1.8367193 -2.8939663 -1.2750142 -390.32897 0 527200 -390.32899 -390.32899 -0.49690505 -0.89112842 -0.53980317 -0.059783561 -390.32899 0 527300 -390.32899 -390.32899 -0.65374962 -1.4674051 -0.46328762 -0.030556165 -390.32899 0 527400 -390.32899 -390.32899 0.12051373 0.18178361 -0.017161838 0.19691943 -390.32899 0 527500 -390.32899 -390.32899 -0.094036262 -0.17922448 -0.084594359 -0.018289946 -390.32899 0 527600 -390.32899 -390.32899 -0.023082078 -0.009097065 -0.050096397 -0.010052773 -390.32899 0 527700 -390.32899 -390.32899 -0.055261404 -0.021825631 -0.10729086 -0.03666772 -390.32899 0 527800 -390.32899 -390.32899 0.00067709565 -0.00041802619 0.0019345164 0.00051479672 -390.32899 0 527880 -390.32899 -390.32899 -8.3337005e-05 -0.003443439 0.0033738376 -0.00018040966 -390.32899 0 Loop time of 0.814833 on 1 procs for 844 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 = -390.328115454 -390.32898831 -390.32898831 Force two-norm initial, final = 0.34573 6.49862e-06 Force max component initial, final = 0.327069 4.10235e-06 Final line search alpha, max atom move = 1 4.10235e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70494 | 0.70494 | 0.70494 | 0.0 | 86.51 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.66 Comm | 0.021444 | 0.021444 | 0.021444 | 0.0 | 2.63 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.06576 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 527880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527880 -390.29393 -390.29393 91.746316 -17.678884 60.67545 232.24238 -390.29393 0 527900 -390.29444 -390.29444 -16.273384 16.842419 -18.871304 -46.791267 -390.29444 0 528000 -390.2945 -390.2945 0.43009652 2.1659509 0.4285281 -1.3041895 -390.2945 0 528100 -390.2945 -390.2945 0.27691723 -0.06936435 0.4910465 0.40906953 -390.2945 0 528200 -390.2945 -390.2945 0.36413779 0.49387551 0.57504303 0.023494821 -390.2945 0 528300 -390.2945 -390.2945 0.1241581 0.23880507 0.32444623 -0.19077702 -390.2945 0 528400 -390.2945 -390.2945 0.17921914 0.092011614 0.14079537 0.30485043 -390.2945 0 528500 -390.2945 -390.2945 0.072103859 0.13408838 -0.018201157 0.10042435 -390.2945 0 528600 -390.2945 -390.2945 -0.002097736 -0.0078085806 -0.0064116946 0.0079270671 -390.2945 0 528700 -390.2945 -390.2945 -0.0012447979 -0.00094596723 -0.0033303311 0.00054190454 -390.2945 0 528800 -390.2945 -390.2945 -0.0071816786 -0.0044506957 -0.01952199 0.0024276504 -390.2945 0 528900 -390.2945 -390.2945 -0.0019847017 -0.0032442774 -0.00084606008 -0.0018637677 -390.2945 0 528952 -390.2945 -390.2945 -2.3984316e-06 1.5782955e-05 -2.1875982e-05 -1.1022678e-06 -390.2945 0 Loop time of 0.995729 on 1 procs for 1072 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 = -390.293927407 -390.294502527 -390.294502527 Force two-norm initial, final = 0.296129 2.23624e-07 Force max component initial, final = 0.276664 4.79299e-08 Final line search alpha, max atom move = 1 4.79299e-08 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87329 | 0.87329 | 0.87329 | 0.0 | 87.70 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 1.55 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.59 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.11 Other | | 0.07994 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 37 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 : 528952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528952 -390.25918 -390.25918 98.699076 5.6614097 65.122061 225.31376 -390.25918 0 529000 -390.25965 -390.25965 21.914106 22.907759 24.25774 18.576819 -390.25965 0 529100 -390.25966 -390.25966 -0.0016853273 -0.72776346 0.63833322 0.08437426 -390.25966 0 529200 -390.25966 -390.25966 0.21854476 0.36390594 0.26524987 0.026478477 -390.25966 0 529300 -390.25966 -390.25966 0.0014898293 -0.0029234234 -0.0052348651 0.012627776 -390.25966 0 529400 -390.25966 -390.25966 -0.013322263 -0.009997892 -0.019134618 -0.01083428 -390.25966 0 529500 -390.25966 -390.25966 -2.8731702e-06 -6.5012672e-05 4.089926e-05 1.5493902e-05 -390.25966 0 529600 -390.25966 -390.25966 8.5871277e-07 8.8741616e-07 2.2428088e-07 1.4644413e-06 -390.25966 0 529700 -390.25966 -390.25966 2.6817678e-07 2.3935253e-07 3.344949e-07 2.3068289e-07 -390.25966 0 529782 -390.25966 -390.25966 1.2315388e-09 2.6780669e-09 2.6574652e-09 -1.6409158e-09 -390.25966 0 Loop time of 0.774731 on 1 procs for 830 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 = -390.259178 -390.259662115 -390.259662115 Force two-norm initial, final = 0.286671 5.14984e-12 Force max component initial, final = 0.268442 3.1912e-12 Final line search alpha, max atom move = 1 3.1912e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66977 | 0.66977 | 0.66977 | 0.0 | 86.45 Neigh | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.57 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 2.67 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.11 Other | | 0.06335 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 529782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529782 -390.22996 -390.22996 110.71086 44.028541 57.947665 230.15637 -390.22996 0 529800 -390.23031 -390.23031 19.351142 6.8626656 25.491081 25.69968 -390.23031 0 529900 -390.23038 -390.23038 2.9638463 1.9448193 3.3839515 3.5627682 -390.23038 0 530000 -390.23039 -390.23039 0.13883367 0.3328113 0.097577002 -0.013887309 -390.23039 0 530100 -390.23039 -390.23039 0.20731521 0.078245733 0.06520407 0.47849584 -390.23039 0 530200 -390.23039 -390.23039 0.0018695209 0.0062660778 -0.0076685457 0.0070110307 -390.23039 0 530300 -390.23039 -390.23039 0.0053933709 0.0051933179 0.0030715598 0.0079152348 -390.23039 0 530400 -390.23039 -390.23039 1.2271054e-05 2.9468623e-05 0.00014834892 -0.00014100438 -390.23039 0 530500 -390.23039 -390.23039 1.6822193e-05 9.9845326e-06 1.0758089e-05 2.9723957e-05 -390.23039 0 530513 -390.23039 -390.23039 -3.1180784e-08 0.00014682381 -0.00017764456 3.0727198e-05 -390.23039 0 Loop time of 0.675157 on 1 procs for 731 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 = -390.229963612 -390.230385338 -390.230385338 Force two-norm initial, final = 0.292479 2.78156e-07 Force max component initial, final = 0.274249 2.11716e-07 Final line search alpha, max atom move = 1 2.11716e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58037 | 0.58037 | 0.58037 | 0.0 | 85.96 Neigh | 0.021103 | 0.021103 | 0.021103 | 0.0 | 3.13 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 2.74 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.11 Other | | 0.0543 | | | 8.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 530513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530513 -390.21121 -390.21121 106.70744 67.084885 35.525776 217.51165 -390.21121 0 530600 -390.2115 -390.2115 -3.0703742 -3.5181545 -0.70169829 -4.9912698 -390.2115 0 530700 -390.21151 -390.21151 -1.2978163 -0.9498587 -1.3410197 -1.6025705 -390.21151 0 530800 -390.21151 -390.21151 -0.76772588 -0.2978664 -1.6930653 -0.31224595 -390.21151 0 530900 -390.21151 -390.21151 -0.06043786 -0.068568217 -0.091266949 -0.021478413 -390.21151 0 531000 -390.21151 -390.21151 -0.037181376 -0.040428396 -0.070406229 -0.00070950218 -390.21151 0 531072 -390.21151 -390.21151 -0.0051644876 -0.0059073027 -0.010699112 0.001112952 -390.21151 0 Loop time of 0.538832 on 1 procs for 559 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 = -390.211210455 -390.211506916 -390.211506916 Force two-norm initial, final = 0.277047 1.48147e-05 Force max component initial, final = 0.259223 1.27536e-05 Final line search alpha, max atom move = 1 1.27536e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46337 | 0.46337 | 0.46337 | 0.0 | 85.99 Neigh | 0.015663 | 0.015663 | 0.015663 | 0.0 | 2.91 Comm | 0.01475 | 0.01475 | 0.01475 | 0.0 | 2.74 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.11 Other | | 0.04438 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 531072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531072 -390.20532 -390.20532 83.127471 67.510948 10.349878 171.52159 -390.20532 0 531100 -390.20544 -390.20544 -11.505206 -10.078039 -10.010502 -14.427077 -390.20544 0 531200 -390.20546 -390.20546 -1.4383172 -1.0990405 -0.99922436 -2.2166869 -390.20546 0 531300 -390.20546 -390.20546 -0.051941702 -0.062813481 -0.15464469 0.061633069 -390.20546 0 531400 -390.20546 -390.20546 -0.058080756 -0.043642274 -0.091681645 -0.03891835 -390.20546 0 531500 -390.20546 -390.20546 -0.0063391336 0.0004950465 -0.0056003841 -0.013912063 -390.20546 0 531600 -390.20546 -390.20546 -0.0032501681 -0.0018563208 -0.0086157372 0.00072155379 -390.20546 0 531700 -390.20546 -390.20546 0.0012069878 0.001030395 0.0011570294 0.001433539 -390.20546 0 531800 -390.20546 -390.20546 -1.7391103e-05 0.0002407016 0.00019183294 -0.00048470785 -390.20546 0 531900 -390.20546 -390.20546 -3.6274687e-09 3.349584e-08 -3.2082492e-08 -1.2295755e-08 -390.20546 0 532000 -390.20546 -390.20546 4.612321e-10 6.92128e-10 4.6886489e-10 2.227034e-10 -390.20546 0 532005 -390.20546 -390.20546 -9.3506042e-10 -1.1968772e-09 -2.5794769e-09 9.7117287e-10 -390.20546 0 Loop time of 0.867997 on 1 procs for 933 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 = -390.205324075 -390.205458157 -390.205458157 Force two-norm initial, final = 0.220918 3.80369e-12 Force max component initial, final = 0.204445 3.0752e-12 Final line search alpha, max atom move = 1 3.0752e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75622 | 0.75622 | 0.75622 | 0.0 | 87.12 Neigh | 0.014385 | 0.014385 | 0.014385 | 0.0 | 1.66 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 2.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.11 Other | | 0.07285 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 532005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532005 -390.21181 -390.21181 40.059891 40.73893 -11.964892 91.405634 -390.21181 0 532100 -390.21186 -390.21186 4.1640593 3.1297518 5.5971463 3.7652796 -390.21186 0 532200 -390.21186 -390.21186 0.5442931 1.3084382 0.19711385 0.12732721 -390.21186 0 532300 -390.21186 -390.21186 0.087323892 0.061857363 0.16292019 0.037194124 -390.21186 0 532400 -390.21186 -390.21186 0.06823555 0.024339104 0.17245524 0.0079123057 -390.21186 0 532500 -390.21186 -390.21186 0.0019268107 0.04668509 -0.017152069 -0.023752589 -390.21186 0 532600 -390.21186 -390.21186 -0.020893858 -0.027253306 -0.020748462 -0.014679806 -390.21186 0 532700 -390.21186 -390.21186 -0.0009141414 0.0015573287 -0.005821189 0.0015214361 -390.21186 0 532775 -390.21186 -390.21186 -0.00058544716 -0.00081463443 -0.00040218974 -0.00053951731 -390.21186 0 Loop time of 0.720734 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.211814287 -390.211864241 -390.211864241 Force two-norm initial, final = 0.122112 1.44492e-06 Force max component initial, final = 0.108964 9.71137e-07 Final line search alpha, max atom move = 1 9.71137e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62756 | 0.62756 | 0.62756 | 0.0 | 87.07 Neigh | 0.012244 | 0.012244 | 0.012244 | 0.0 | 1.70 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 2.68 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.11 Other | | 0.0607 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 532775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532775 -390.22804 -390.22804 2.647718 17.505587 -25.73885 16.176417 -390.22804 0 532800 -390.22816 -390.22816 0.089427195 0.27126528 1.7339724 -1.7369561 -390.22816 0 532900 -390.22816 -390.22816 0.01547604 0.071718775 -0.024147503 -0.0011431508 -390.22816 0 533000 -390.22816 -390.22816 0.014966367 0.039799775 0.0083654992 -0.0032661719 -390.22816 0 533100 -390.22816 -390.22816 0.0090329995 0.014849843 0.016153449 -0.0039042933 -390.22816 0 533200 -390.22816 -390.22816 0.00045447102 0.00039995444 0.00047019231 0.00049326633 -390.22816 0 533300 -390.22816 -390.22816 2.0435524e-06 7.5112624e-08 -1.3508364e-07 6.1906281e-06 -390.22816 0 533400 -390.22816 -390.22816 1.7432709e-08 7.3175767e-08 2.1495105e-08 -4.2372744e-08 -390.22816 0 533500 -390.22816 -390.22816 1.0921691e-08 1.1736745e-08 1.5805515e-08 5.222813e-09 -390.22816 0 533587 -390.22816 -390.22816 -2.4566908e-10 2.8808918e-10 6.3427239e-09 -7.3678204e-09 -390.22816 0 Loop time of 0.75656 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.228044279 -390.228158641 -390.228158641 Force two-norm initial, final = 0.057658 1.18696e-11 Force max component initial, final = 0.0306844 8.78314e-12 Final line search alpha, max atom move = 1 8.78314e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66723 | 0.66723 | 0.66723 | 0.0 | 88.19 Neigh | 0.004432 | 0.004432 | 0.004432 | 0.0 | 0.59 Comm | 0.019872 | 0.019872 | 0.019872 | 0.0 | 2.63 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.11 Other | | 0.06399 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 533587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533587 -390.24995 -390.24995 -15.956394 16.082606 -23.63215 -40.319636 -390.24995 0 533600 -390.25016 -390.25016 2.2829287 7.8762147 -3.3587912 2.3313625 -390.25016 0 533700 -390.25018 -390.25018 0.037099159 -0.034003267 0.060167853 0.085132891 -390.25018 0 533800 -390.25018 -390.25018 -0.14340664 -0.17800566 0.0096369715 -0.26185123 -390.25018 0 533900 -390.25018 -390.25018 -0.021335682 -0.045624902 -0.049163774 0.03078163 -390.25018 0 534000 -390.25018 -390.25018 -0.00038150552 -0.00042295994 -4.3341141e-05 -0.00067821547 -390.25018 0 534100 -390.25018 -390.25018 -0.0002635344 -0.00074064318 5.9756386e-05 -0.0001097164 -390.25018 0 534200 -390.25018 -390.25018 -1.1992276e-05 -9.8032432e-06 -1.385539e-05 -1.2318195e-05 -390.25018 0 534242 -390.25018 -390.25018 -2.8743597e-06 -1.2788869e-05 5.2175033e-06 -1.0517134e-06 -390.25018 0 Loop time of 0.632583 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.249952348 -390.250176897 -390.250176897 Force two-norm initial, final = 0.0788363 1.74356e-08 Force max component initial, final = 0.048066 1.5245e-08 Final line search alpha, max atom move = 1 1.5245e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 87.80 Neigh | 0.0060134 | 0.0060134 | 0.0060134 | 0.0 | 0.95 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.74 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.05296 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 534242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534242 -390.27279 -390.27279 -27.712134 18.267933 -12.058129 -89.346207 -390.27279 0 534300 -390.27314 -390.27314 8.6890571 6.6793266 13.07801 6.309835 -390.27314 0 534400 -390.27314 -390.27314 0.23424132 0.22559243 0.1363246 0.34080694 -390.27314 0 534500 -390.27314 -390.27314 0.046555654 0.039207692 0.074072853 0.026386418 -390.27314 0 534600 -390.27314 -390.27314 -0.0021459747 0.0080616342 -0.0021759514 -0.012323607 -390.27314 0 534700 -390.27314 -390.27314 0.0073236557 0.0094710908 0.0020699661 0.01042991 -390.27314 0 534800 -390.27314 -390.27314 -1.6710714e-05 0.00013318856 -5.2485898e-05 -0.0001308348 -390.27314 0 534886 -390.27314 -390.27314 -4.3006924e-07 -1.0754432e-06 -1.6289133e-06 1.4141488e-06 -390.27314 0 Loop time of 0.610771 on 1 procs for 644 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 = -390.272794753 -390.273144279 -390.273144279 Force two-norm initial, final = 0.12578 1.38214e-08 Force max component initial, final = 0.106507 3.04458e-09 Final line search alpha, max atom move = 1 3.04458e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52705 | 0.52705 | 0.52705 | 0.0 | 86.29 Neigh | 0.016677 | 0.016677 | 0.016677 | 0.0 | 2.73 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.04912 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 534886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534886 -390.2929 -390.2929 -54.086591 -1.9562933 0.33699387 -160.64047 -390.2929 0 534900 -390.29347 -390.29347 -21.64495 -61.867189 -38.407332 35.339672 -390.29347 0 535000 -390.29355 -390.29355 1.5254514 2.4509544 1.7748069 0.35059302 -390.29355 0 535100 -390.29355 -390.29355 0.5589977 0.90838362 0.29161271 0.47699676 -390.29355 0 535200 -390.29355 -390.29355 -0.088544635 0.072941971 -0.086456347 -0.25211953 -390.29355 0 535300 -390.29355 -390.29355 -0.015276907 -0.012672173 -0.019177743 -0.013980805 -390.29355 0 535400 -390.29355 -390.29355 -0.0083682522 -0.0072350881 -0.012735966 -0.0051337031 -390.29355 0 535486 -390.29355 -390.29355 -0.01229428 0.0075886054 -0.033918198 -0.010553249 -390.29355 0 Loop time of 0.565907 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292897395 -390.293551332 -390.293551332 Force two-norm initial, final = 0.206435 4.59792e-05 Force max component initial, final = 0.191482 4.04244e-05 Final line search alpha, max atom move = 1 4.04244e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48444 | 0.48444 | 0.48444 | 0.0 | 85.60 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.36 Comm | 0.015422 | 0.015422 | 0.015422 | 0.0 | 2.73 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.11 Other | | 0.04633 | | | 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 46 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 : 535486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535486 -390.30995 -390.30995 -130.2614 -78.600855 -0.25350862 -311.92985 -390.30995 0 535500 -390.31157 -390.31157 -18.798999 -33.907745 24.799395 -47.288646 -390.31157 0 535600 -390.31201 -390.31201 2.5736269 3.3912259 0.85818178 3.4714729 -390.31201 0 535700 -390.31203 -390.31203 -0.52222205 -1.694527 0.91521949 -0.78735859 -390.31203 0 535800 -390.31203 -390.31203 -0.05278071 -0.055878237 -0.022851161 -0.079612733 -390.31203 0 535900 -390.31203 -390.31203 2.6616099e-05 0.00014929481 -0.00039425495 0.00032480844 -390.31203 0 535962 -390.31203 -390.31203 0.00035710835 0.0013948918 -0.0010806797 0.00075711289 -390.31203 0 Loop time of 0.449479 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309951807 -390.312028049 -390.312028049 Force two-norm initial, final = 0.401172 2.31406e-06 Force max component initial, final = 0.371772 1.66205e-06 Final line search alpha, max atom move = 1 1.66205e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37226 | 0.37226 | 0.37226 | 0.0 | 82.82 Neigh | 0.028986 | 0.028986 | 0.028986 | 0.0 | 6.45 Comm | 0.012904 | 0.012904 | 0.012904 | 0.0 | 2.87 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03479 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 68 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 : 535962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535962 -390.33279 -390.33279 -300.48298 -220.40144 -44.146073 -636.90142 -390.33279 0 536000 -390.34133 -390.34133 -10.681772 -10.150249 -9.7037576 -12.191309 -390.34133 0 536100 -390.34227 -390.34227 -1.7083633 -1.0110137 -2.4737138 -1.6403623 -390.34227 0 536200 -390.34228 -390.34228 0.39622778 0.10719488 0.10792594 0.97356251 -390.34228 0 536300 -390.34228 -390.34228 -0.62803623 -0.31616233 -0.86085676 -0.70708959 -390.34228 0 536400 -390.34228 -390.34228 -0.093373287 0.043101273 -0.26016328 -0.063057853 -390.34228 0 536500 -390.34228 -390.34228 -0.018420457 -0.028985954 -0.037358927 0.011083511 -390.34228 0 536600 -390.34228 -390.34228 -0.017922902 -0.04685646 0.015483546 -0.022395793 -390.34228 0 536700 -390.34228 -390.34228 0.0011897521 0.0011841646 0.00095423907 0.0014308527 -390.34228 0 536800 -390.34228 -390.34228 2.4164543e-05 3.4700716e-05 5.4600627e-06 3.2332849e-05 -390.34228 0 536900 -390.34228 -390.34228 7.5328694e-09 8.8444336e-09 -7.9146615e-10 1.4545641e-08 -390.34228 0 536962 -390.34228 -390.34228 4.1040203e-09 4.241761e-09 4.3910546e-09 3.6792454e-09 -390.34228 0 Loop time of 1.00566 on 1 procs for 1000 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 = -390.332786411 -390.342283876 -390.342283876 Force two-norm initial, final = 0.833471 1.05307e-11 Force max component initial, final = 0.75885 5.2266e-12 Final line search alpha, max atom move = 1 5.2266e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8407 | 0.8407 | 0.8407 | 0.0 | 83.60 Neigh | 0.051853 | 0.051853 | 0.051853 | 0.0 | 5.16 Comm | 0.02885 | 0.02885 | 0.02885 | 0.0 | 2.87 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.11 Other | | 0.08293 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536962 -390.38486 -390.38486 -336.39152 -178.64685 -100.68435 -729.84335 -390.38486 0 537000 -390.39304 -390.39304 -116.54311 -70.227984 -179.14063 -100.26072 -390.39304 0 537100 -390.39383 -390.39383 -5.2261687 -5.0709031 -4.5240706 -6.0835324 -390.39383 0 537200 -390.39386 -390.39386 -0.19229986 0.036111769 -0.40458512 -0.20842622 -390.39386 0 537300 -390.39386 -390.39386 -0.50668213 -1.3530937 -0.033564459 -0.13338828 -390.39386 0 537400 -390.39386 -390.39386 -0.18405147 -0.18812356 -0.075081026 -0.28894983 -390.39386 0 537500 -390.39386 -390.39386 -0.0048202764 -0.0043524765 -0.0040237417 -0.0060846109 -390.39386 0 537600 -390.39386 -390.39386 -0.0017784008 -0.00067320333 -0.00018699377 -0.0044750054 -390.39386 0 537700 -390.39386 -390.39386 1.4765936e-06 0.00081682333 -0.0001077756 -0.00070461796 -390.39386 0 537800 -390.39386 -390.39386 4.2186031e-08 -1.3029299e-06 -1.4805328e-06 2.9100209e-06 -390.39386 0 537900 -390.39386 -390.39386 -1.4546037e-08 -1.780748e-08 -2.1414612e-08 -4.41602e-09 -390.39386 0 538000 -390.39386 -390.39386 -1.5602731e-10 1.7580986e-09 1.459379e-09 -3.6855595e-09 -390.39386 0 538083 -390.39386 -390.39386 5.9635095e-10 -2.0585449e-10 8.10344e-10 1.1845633e-09 -390.39386 0 Loop time of 1.06232 on 1 procs for 1121 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384861195 -390.393863873 -390.393863873 Force two-norm initial, final = 0.935175 1.93721e-12 Force max component initial, final = 0.868873 1.41031e-12 Final line search alpha, max atom move = 1 1.41031e-12 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89305 | 0.89305 | 0.89305 | 0.0 | 84.07 Neigh | 0.048186 | 0.048186 | 0.048186 | 0.0 | 4.54 Comm | 0.030862 | 0.030862 | 0.030862 | 0.0 | 2.91 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.11 Other | | 0.08888 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538083 -390.4444 -390.4444 -226.3665 -25.957472 -108.72532 -544.4167 -390.4444 0 538100 -390.44791 -390.44791 -5.4635346 -2.28745 -5.3205454 -8.7826085 -390.44791 0 538200 -390.44841 -390.44841 0.14835823 -2.429172 3.0061916 -0.13194494 -390.44841 0 538300 -390.44844 -390.44844 0.00026159696 0.092612567 -0.045412724 -0.046415052 -390.44844 0 538400 -390.44844 -390.44844 0.30451775 0.3298547 0.19503772 0.38866084 -390.44844 0 538500 -390.44844 -390.44844 -0.7666103 -0.62588274 -1.4307086 -0.24323958 -390.44844 0 538600 -390.44844 -390.44844 -0.0055123277 -0.026607194 0.0075604996 0.0025097118 -390.44844 0 538700 -390.44844 -390.44844 -0.00019178092 0.00014820359 -0.00065247753 -7.1068824e-05 -390.44844 0 538800 -390.44844 -390.44844 1.8616817e-08 3.574601e-06 3.0513215e-06 -6.5700721e-06 -390.44844 0 538841 -390.44844 -390.44844 -1.4670753e-06 1.7757764e-06 -5.7060088e-07 -5.6064013e-06 -390.44844 0 Loop time of 0.728635 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444398074 -390.448439361 -390.448439361 Force two-norm initial, final = 0.686541 7.18569e-09 Force max component initial, final = 0.647687 6.67068e-09 Final line search alpha, max atom move = 1 6.67068e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61422 | 0.61422 | 0.61422 | 0.0 | 84.30 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 4.26 Comm | 0.021011 | 0.021011 | 0.021011 | 0.0 | 2.88 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.11 Other | | 0.06143 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 538841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538841 -390.49122 -390.49122 -165.85977 -25.545073 -89.238974 -382.79527 -390.49122 0 538900 -390.49303 -390.49303 13.305829 16.98151 -14.634256 37.570233 -390.49303 0 539000 -390.49309 -390.49309 -1.9928869 0.55631555 -0.75407868 -5.7808974 -390.49309 0 539100 -390.49309 -390.49309 -0.58227949 -0.96291034 -0.66391132 -0.12001681 -390.49309 0 539200 -390.49309 -390.49309 -0.055115326 -0.13748863 -0.0054566505 -0.022400702 -390.49309 0 539300 -390.49309 -390.49309 0.0066665355 -0.026149721 0.014177729 0.031971599 -390.49309 0 539400 -390.49309 -390.49309 0.0062058753 0.03081221 -0.04464944 0.032454856 -390.49309 0 539411 -390.49309 -390.49309 -0.016141279 -0.031255117 -0.013585532 -0.0035831885 -390.49309 0 Loop time of 0.540985 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491220206 -390.493090877 -390.493090877 Force two-norm initial, final = 0.486539 4.24211e-05 Force max component initial, final = 0.455241 3.71568e-05 Final line search alpha, max atom move = 1 3.71568e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.439 | 0.439 | 0.439 | 0.0 | 81.15 Neigh | 0.041843 | 0.041843 | 0.041843 | 0.0 | 7.73 Comm | 0.016249 | 0.016249 | 0.016249 | 0.0 | 3.00 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04326 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539411 -390.52286 -390.52286 -100.79886 -35.655929 -44.408152 -222.33249 -390.52286 0 539500 -390.52345 -390.52345 -5.9202868 -8.8700378 -4.4709889 -4.4198338 -390.52345 0 539600 -390.52346 -390.52346 -0.39411308 -0.39373598 -0.79005329 0.0014500218 -390.52346 0 539700 -390.52346 -390.52346 -0.24733568 -0.01635166 -0.53765661 -0.18799877 -390.52346 0 539800 -390.52346 -390.52346 -0.24587438 -0.38099318 -0.10033487 -0.2562951 -390.52346 0 539900 -390.52346 -390.52346 -0.06268154 -0.0077292257 -0.12775939 -0.052556 -390.52346 0 540000 -390.52346 -390.52346 -0.058110783 -0.018735628 -0.10615175 -0.049444973 -390.52346 0 540100 -390.52346 -390.52346 -0.066642083 -0.0038133966 -0.11343818 -0.082674678 -390.52346 0 540200 -390.52346 -390.52346 -0.049033334 -0.11068792 -0.0041856878 -0.032226391 -390.52346 0 540300 -390.52346 -390.52346 -0.0015845668 -0.00065076886 -0.0018648626 -0.0022380689 -390.52346 0 540365 -390.52346 -390.52346 0.00093074712 0.0027560126 -0.0010715099 0.0011077387 -390.52346 0 Loop time of 0.92075 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522858236 -390.523456248 -390.523456248 Force two-norm initial, final = 0.283031 4.37713e-06 Force max component initial, final = 0.264346 3.27622e-06 Final line search alpha, max atom move = 1 3.27622e-06 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79022 | 0.79022 | 0.79022 | 0.0 | 85.82 Neigh | 0.026299 | 0.026299 | 0.026299 | 0.0 | 2.86 Comm | 0.025515 | 0.025515 | 0.025515 | 0.0 | 2.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.07762 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 56 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 : 540365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540365 -390.53837 -390.53837 -10.134014 3.3544131 11.579219 -45.335673 -390.53837 0 540400 -390.53838 -390.53838 -0.41922259 -1.5583188 0.19765913 0.10299192 -390.53838 0 540500 -390.53838 -390.53838 0.26984372 0.21074603 0.041865229 0.55691991 -390.53838 0 540600 -390.53838 -390.53838 0.21063582 0.034713225 0.34464464 0.2525496 -390.53838 0 540700 -390.53838 -390.53838 0.24141073 0.26402613 0.08333641 0.37686963 -390.53838 0 540800 -390.53838 -390.53838 -0.010544199 -0.013079682 -0.0075834621 -0.010969453 -390.53838 0 540900 -390.53838 -390.53838 -0.0018378544 -0.0022930294 -0.00067291552 -0.0025476181 -390.53838 0 541000 -390.53838 -390.53838 -0.00072226517 -0.0002572237 -0.00085366728 -0.0010559045 -390.53838 0 541100 -390.53838 -390.53838 -2.0883565e-07 1.0022797e-06 7.679241e-06 -9.3080276e-06 -390.53838 0 541200 -390.53838 -390.53838 -2.3835089e-08 -7.2441871e-08 -1.651128e-08 1.7447885e-08 -390.53838 0 541238 -390.53838 -390.53838 -2.3959371e-09 -3.7974385e-09 4.2317e-09 -7.6220728e-09 -390.53838 0 Loop time of 0.810167 on 1 procs for 873 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 = -390.538370028 -390.538384771 -390.538384771 Force two-norm initial, final = 0.0566078 1.1402e-11 Force max component initial, final = 0.053895 9.0614e-12 Final line search alpha, max atom move = 1 9.0614e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71011 | 0.71011 | 0.71011 | 0.0 | 87.65 Neigh | 0.0061996 | 0.0061996 | 0.0061996 | 0.0 | 0.77 Comm | 0.02167 | 0.02167 | 0.02167 | 0.0 | 2.67 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.11 Other | | 0.07109 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 541238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541238 -390.53702 -390.53702 79.336487 42.889142 65.541694 129.57862 -390.53702 0 541300 -390.53731 -390.53731 6.5061963 7.4915733 2.028406 9.9986095 -390.53731 0 541400 -390.53731 -390.53731 -0.29523621 -0.30104044 -0.31279295 -0.27187525 -390.53731 0 541500 -390.53731 -390.53731 -0.14452637 -0.14773601 -0.13941788 -0.14642521 -390.53731 0 541600 -390.53731 -390.53731 0.0027532858 0.0027500839 0.0098343561 -0.0043245826 -390.53731 0 541700 -390.53731 -390.53731 6.1531117e-08 -4.674441e-07 -6.2764607e-07 1.2796835e-06 -390.53731 0 541800 -390.53731 -390.53731 1.4324207e-07 1.3906828e-07 1.2781644e-07 1.6284149e-07 -390.53731 0 541869 -390.53731 -390.53731 6.5467406e-09 5.8736987e-09 4.3143488e-09 9.4521741e-09 -390.53731 0 Loop time of 0.590311 on 1 procs for 631 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537024494 -390.53731269 -390.53731269 Force two-norm initial, final = 0.189209 2.57297e-11 Force max component initial, final = 0.154041 1.12369e-11 Final line search alpha, max atom move = 1 1.12369e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51032 | 0.51032 | 0.51032 | 0.0 | 86.45 Neigh | 0.012171 | 0.012171 | 0.012171 | 0.0 | 2.06 Comm | 0.016354 | 0.016354 | 0.016354 | 0.0 | 2.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.12 Other | | 0.05064 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 541869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541869 -390.51843 -390.51843 146.3738 40.46359 109.70651 288.9513 -390.51843 0 541900 -390.5196 -390.5196 -3.4773182 -16.791039 29.557205 -23.198121 -390.5196 0 542000 -390.51965 -390.51965 1.5099853 1.6732567 1.2478047 1.6088944 -390.51965 0 542100 -390.51965 -390.51965 0.018624994 0.05196278 0.050860901 -0.046948699 -390.51965 0 542200 -390.51965 -390.51965 -0.058194139 -0.038530125 -0.061303697 -0.074748596 -390.51965 0 542300 -390.51965 -390.51965 0.00099711871 -0.0037002174 0.006374401 0.00031717261 -390.51965 0 542309 -390.51965 -390.51965 0.00091771436 0.00041947719 0.0015006246 0.0008330413 -390.51965 0 Loop time of 0.411531 on 1 procs for 440 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 = -390.518430161 -390.51965409 -390.51965409 Force two-norm initial, final = 0.389353 2.36479e-06 Force max component initial, final = 0.343535 1.78426e-06 Final line search alpha, max atom move = 1 1.78426e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34722 | 0.34722 | 0.34722 | 0.0 | 84.37 Neigh | 0.017579 | 0.017579 | 0.017579 | 0.0 | 4.27 Comm | 0.011761 | 0.011761 | 0.011761 | 0.0 | 2.86 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.11 Other | | 0.03443 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 542309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542309 -390.48376 -390.48376 190.39013 9.8572322 125.67079 435.64236 -390.48376 0 542400 -390.48636 -390.48636 -0.74668296 -1.20415 -1.5360296 0.50013072 -390.48636 0 542500 -390.48637 -390.48637 1.5052684 0.28449617 -0.14011398 4.371423 -390.48637 0 542600 -390.48637 -390.48637 1.2377193 0.70401699 2.8525257 0.15661534 -390.48637 0 542700 -390.48637 -390.48637 -0.31122162 -0.54335717 -0.80373364 0.41342596 -390.48637 0 542800 -390.48637 -390.48637 -0.20628884 -0.47393336 0.21967812 -0.36461127 -390.48637 0 542900 -390.48637 -390.48637 -0.0031893545 -0.0021019749 -0.0035412655 -0.003924823 -390.48637 0 543000 -390.48637 -390.48637 -0.00091568221 -0.0018816742 -0.00075583469 -0.00010953772 -390.48637 0 543028 -390.48637 -390.48637 -8.463765e-06 -0.00018203003 0.00020747455 -5.083582e-05 -390.48637 0 Loop time of 0.680359 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483762335 -390.486370453 -390.486370453 Force two-norm initial, final = 0.565699 5.92092e-07 Force max component initial, final = 0.51803 2.46744e-07 Final line search alpha, max atom move = 1 2.46744e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57904 | 0.57904 | 0.57904 | 0.0 | 85.11 Neigh | 0.023926 | 0.023926 | 0.023926 | 0.0 | 3.52 Comm | 0.019209 | 0.019209 | 0.019209 | 0.0 | 2.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.05732 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 52 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 : 543028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543028 -390.43921 -390.43921 271.57472 77.301268 126.88223 610.54067 -390.43921 0 543100 -390.4443 -390.4443 1.3270091 -1.151545 2.9230848 2.2094877 -390.4443 0 543200 -390.44442 -390.44442 -0.28904117 -3.0308828 1.2520449 0.91171431 -390.44442 0 543300 -390.44443 -390.44443 -0.67226818 -0.39817645 -0.85326202 -0.76536607 -390.44443 0 543400 -390.44443 -390.44443 -0.21845071 -0.027021188 -1.1043229 0.47599199 -390.44443 0 543500 -390.44443 -390.44443 0.04551206 0.082866349 0.083275222 -0.029605392 -390.44443 0 543528 -390.44443 -390.44443 0.025723064 0.043324785 0.010116634 0.023727772 -390.44443 0 Loop time of 0.491102 on 1 procs for 500 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 = -390.439210134 -390.444426557 -390.444426557 Force two-norm initial, final = 0.781817 6.55768e-05 Force max component initial, final = 0.726177 5.15551e-05 Final line search alpha, max atom move = 1 5.15551e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40358 | 0.40358 | 0.40358 | 0.0 | 82.18 Neigh | 0.033507 | 0.033507 | 0.033507 | 0.0 | 6.82 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 2.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.10 Other | | 0.03907 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 543528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543528 -390.41141 -390.41141 41.025072 18.527833 -82.766422 187.31381 -390.41141 0 543600 -390.41181 -390.41181 0.96361921 2.8949327 0.72183694 -0.72591201 -390.41181 0 543700 -390.41182 -390.41182 0.57730062 1.4186206 0.29669286 0.016588428 -390.41182 0 543800 -390.41182 -390.41182 0.5785121 0.22736856 1.0914451 0.41672262 -390.41182 0 543900 -390.41182 -390.41182 -0.063992092 0.036758356 0.17561459 -0.40434922 -390.41182 0 544000 -390.41182 -390.41182 -0.082210383 -0.050426057 -0.089091392 -0.1071137 -390.41182 0 544100 -390.41182 -390.41182 -0.0046195692 -0.0039268288 -0.005269305 -0.0046625738 -390.41182 0 544200 -390.41182 -390.41182 -0.0010204596 -0.0021493158 -0.0011526094 0.00024054626 -390.41182 0 544300 -390.41182 -390.41182 1.3269428e-05 1.3907684e-05 1.2441762e-05 1.3458837e-05 -390.41182 0 544345 -390.41182 -390.41182 -1.5401591e-06 -1.294331e-06 -1.6344462e-06 -1.6917003e-06 -390.41182 0 Loop time of 0.74326 on 1 procs for 817 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 = -390.411410445 -390.411820743 -390.411820743 Force two-norm initial, final = 0.251016 3.80264e-09 Force max component initial, final = 0.222876 2.01262e-09 Final line search alpha, max atom move = 1 2.01262e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64551 | 0.64551 | 0.64551 | 0.0 | 86.85 Neigh | 0.01477 | 0.01477 | 0.01477 | 0.0 | 1.99 Comm | 0.020286 | 0.020286 | 0.020286 | 0.0 | 2.73 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.11 Other | | 0.06172 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 36 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 : 544345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544345 -390.36868 -390.36868 373.17089 210.07868 112.7008 796.73319 -390.36868 0 544400 -390.37784 -390.37784 -14.908086 23.625867 -50.878484 -17.47164 -390.37784 0 544500 -390.37813 -390.37813 0.67572231 -2.095699 -1.3056003 5.4284663 -390.37813 0 544600 -390.37813 -390.37813 0.69364109 0.75792318 0.1824584 1.1405417 -390.37813 0 544700 -390.37813 -390.37813 0.29732451 0.79636081 -0.062646416 0.15825914 -390.37813 0 544800 -390.37813 -390.37813 0.37347938 0.75396837 0.028993055 0.33747672 -390.37813 0 544900 -390.37813 -390.37813 0.067955925 0.1351543 0.008154975 0.060558499 -390.37813 0 545000 -390.37813 -390.37813 0.082447784 0.0031042294 0.1465162 0.097722926 -390.37813 0 545100 -390.37813 -390.37813 0.025785447 0.011559925 0.04159952 0.024196895 -390.37813 0 545200 -390.37813 -390.37813 0.0074419721 0.0042029597 0.01988036 -0.0017574031 -390.37813 0 545300 -390.37813 -390.37813 0.0013758603 0.0016643324 0.00065826929 0.0018049791 -390.37813 0 545400 -390.37813 -390.37813 4.2989337e-07 0.00030249005 -0.00069905672 0.00039785635 -390.37813 0 545500 -390.37813 -390.37813 -1.9896771e-08 -5.110565e-08 1.2086429e-08 -2.0671092e-08 -390.37813 0 545600 -390.37813 -390.37813 -2.0155332e-08 1.5658418e-09 -3.0008267e-08 -3.202357e-08 -390.37813 0 545700 -390.37813 -390.37813 -6.0599503e-09 -1.6976977e-08 5.8802733e-09 -7.083147e-09 -390.37813 0 545736 -390.37813 -390.37813 -1.0218909e-09 -1.5331488e-10 -2.2222426e-09 -6.9011529e-10 -390.37813 0 Loop time of 1.30194 on 1 procs for 1391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368682162 -390.378132676 -390.378132676 Force two-norm initial, final = 1.03158 9.19629e-12 Force max component initial, final = 0.94806 2.64611e-12 Final line search alpha, max atom move = 1 2.64611e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 85.63 Neigh | 0.042788 | 0.042788 | 0.042788 | 0.0 | 3.29 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 2.75 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.10 Other | | 0.1069 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545736 -390.35027 -390.35027 260.57231 141.92201 70.647968 569.14694 -390.35027 0 545800 -390.35445 -390.35445 -19.376485 -31.329501 -25.195474 -1.6044808 -390.35445 0 545900 -390.35453 -390.35453 -5.6567916 -6.4903859 -8.3071851 -2.1728039 -390.35453 0 546000 -390.35453 -390.35453 0.15587519 0.24015509 -0.77559573 1.0030662 -390.35453 0 546100 -390.35453 -390.35453 -0.20479384 -0.21380033 -0.10140438 -0.29917681 -390.35453 0 546200 -390.35453 -390.35453 -0.44082352 -0.17226069 -0.036319451 -1.1138904 -390.35453 0 546300 -390.35453 -390.35453 -0.19138763 -0.30238172 -0.080475049 -0.19130611 -390.35453 0 546400 -390.35453 -390.35453 -0.12288071 -0.032587819 -0.15875063 -0.17730369 -390.35453 0 546500 -390.35453 -390.35453 0.56918642 0.32652316 0.50015219 0.88088392 -390.35453 0 546600 -390.35453 -390.35453 0.0052028975 -0.0019673535 -0.0013341292 0.018910175 -390.35453 0 546700 -390.35453 -390.35453 0.006784924 0.010760599 0.0097462233 -0.00015204993 -390.35453 0 546800 -390.35453 -390.35453 6.8696166e-05 0.00013188076 -0.00015460862 0.00022881635 -390.35453 0 546900 -390.35453 -390.35453 3.0494841e-06 4.7766835e-06 1.2731867e-05 -8.3600981e-06 -390.35453 0 547000 -390.35453 -390.35453 -2.8580338e-09 2.8644382e-08 -7.5926569e-09 -2.9625827e-08 -390.35453 0 547049 -390.35453 -390.35453 2.2044962e-08 -9.5490547e-09 2.6455184e-08 4.9228756e-08 -390.35453 0 Loop time of 1.26975 on 1 procs for 1313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350274696 -390.35453052 -390.35453052 Force two-norm initial, final = 0.733564 6.77449e-11 Force max component initial, final = 0.677647 5.86128e-11 Final line search alpha, max atom move = 1 5.86128e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 81.65 Neigh | 0.094987 | 0.094987 | 0.094987 | 0.0 | 7.48 Comm | 0.036998 | 0.036998 | 0.036998 | 0.0 | 2.91 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.02 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.10 Other | | 0.09945 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 228 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547049 -390.32597 -390.32597 137.12689 22.083336 57.18594 332.11138 -390.32597 0 547100 -390.32729 -390.32729 19.163051 9.5886824 22.863612 25.036859 -390.32729 0 547200 -390.32732 -390.32732 -0.28207538 -0.90064506 -0.023079772 0.077498693 -390.32732 0 547300 -390.32732 -390.32732 0.46135556 0.57637365 0.25241284 0.5552802 -390.32732 0 547400 -390.32732 -390.32732 0.033307915 0.035425753 0.076851182 -0.012353192 -390.32732 0 547500 -390.32732 -390.32732 0.00023467261 -0.00030782221 5.5840643e-05 0.00095599939 -390.32732 0 547600 -390.32732 -390.32732 9.7230102e-05 9.8824704e-05 8.1301976e-05 0.00011156362 -390.32732 0 547700 -390.32732 -390.32732 5.3108123e-07 2.7980275e-06 3.6233877e-07 -1.5671226e-06 -390.32732 0 547800 -390.32732 -390.32732 2.224447e-08 1.9499295e-08 4.7406083e-08 -1.7196925e-10 -390.32732 0 547853 -390.32732 -390.32732 3.1755706e-08 2.2794747e-08 3.2248688e-08 4.0223684e-08 -390.32732 0 Loop time of 0.742275 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325969412 -390.327323016 -390.327323016 Force two-norm initial, final = 0.4195 7.09208e-11 Force max component initial, final = 0.395561 4.79065e-11 Final line search alpha, max atom move = 1 4.79065e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64008 | 0.64008 | 0.64008 | 0.0 | 86.23 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 2.96 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 2.68 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.11 Other | | 0.05936 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 48 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 : 547853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547853 -390.29342 -390.29342 112.21454 -4.0784116 65.641655 275.08039 -390.29342 0 547900 -390.29422 -390.29422 10.820915 9.1256216 10.534611 12.802513 -390.29422 0 548000 -390.29426 -390.29426 0.55303793 -0.046991036 1.3916395 0.31446536 -390.29426 0 548100 -390.29426 -390.29426 -0.38581974 -0.38062064 -0.52772227 -0.24911631 -390.29426 0 548200 -390.29426 -390.29426 0.046988981 0.10424841 0.064567232 -0.027848695 -390.29426 0 548300 -390.29426 -390.29426 0.013233347 -0.041753335 0.093974479 -0.012521104 -390.29426 0 548400 -390.29426 -390.29426 0.0030099179 -0.00015954361 0.0059904031 0.0031988943 -390.29426 0 548500 -390.29426 -390.29426 7.2864162e-05 0.00014406029 -7.8062031e-05 0.00015259423 -390.29426 0 548600 -390.29426 -390.29426 6.5578207e-06 -9.167551e-06 -8.7649343e-05 0.00011649036 -390.29426 0 548700 -390.29426 -390.29426 9.1220307e-09 -1.3330429e-07 3.5510215e-08 1.2516017e-07 -390.29426 0 548767 -390.29426 -390.29426 -6.8941597e-09 -3.8305381e-09 -6.982812e-09 -9.8691289e-09 -390.29426 0 Loop time of 0.882333 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293416477 -390.294255658 -390.294255658 Force two-norm initial, final = 0.34898 1.52605e-11 Force max component initial, final = 0.327691 1.17562e-11 Final line search alpha, max atom move = 1 1.17562e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76265 | 0.76265 | 0.76265 | 0.0 | 86.44 Neigh | 0.021633 | 0.021633 | 0.021633 | 0.0 | 2.45 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 2.69 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.11 Other | | 0.0732 | | | 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: 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 = 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 : 548767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548767 -390.25816 -390.25816 110.39592 7.1531765 69.327942 254.70665 -390.25816 0 548800 -390.2588 -390.2588 -4.5197499 -6.867666 -3.7429634 -2.9486204 -390.2588 0 548900 -390.25884 -390.25884 -0.44061375 -7.2309051 4.6316946 1.2773693 -390.25884 0 549000 -390.25884 -390.25884 -0.17001076 -0.10832353 -0.14203521 -0.25967354 -390.25884 0 549100 -390.25884 -390.25884 0.052355817 0.098129319 0.13659123 -0.077653093 -390.25884 0 549200 -390.25884 -390.25884 -0.37295486 -0.20630568 -0.55734823 -0.35521066 -390.25884 0 549300 -390.25884 -390.25884 -0.0057621033 -0.0048654821 -0.0046599202 -0.0077609074 -390.25884 0 549400 -390.25884 -390.25884 -0.0041625257 -0.0049990136 -0.0012414531 -0.0062471104 -390.25884 0 549500 -390.25884 -390.25884 0.0003285441 0.00051572846 0.00028893544 0.0001809684 -390.25884 0 549600 -390.25884 -390.25884 -6.3579585e-05 -2.1499578e-06 -0.00011442806 -7.4160739e-05 -390.25884 0 549700 -390.25884 -390.25884 3.668756e-08 -2.7604184e-06 -2.5984633e-07 3.1303274e-06 -390.25884 0 549800 -390.25884 -390.25884 2.1481592e-09 5.5596586e-08 6.016424e-08 -1.0931635e-07 -390.25884 0 549900 -390.25884 -390.25884 4.0429314e-09 4.0240955e-09 5.6529259e-09 2.4517729e-09 -390.25884 0 550000 -390.25884 -390.25884 1.007692e-08 3.2614641e-09 1.4670444e-08 1.2298853e-08 -390.25884 0 550003 -390.25884 -390.25884 -2.2151719e-09 -2.1355987e-10 -3.665652e-09 -2.7663038e-09 -390.25884 0 Loop time of 1.14725 on 1 procs for 1236 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.258164582 -390.258841685 -390.258841685 Force two-norm initial, final = 0.32413 7.28172e-12 Force max component initial, final = 0.303465 4.36794e-12 Final line search alpha, max atom move = 1 4.36794e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 87.19 Neigh | 0.020872 | 0.020872 | 0.020872 | 0.0 | 1.82 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 2.65 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.10 Other | | 0.09422 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 550003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550003 -390.22612 -390.22612 120.22953 43.31374 65.513537 251.86131 -390.22612 0 550100 -390.2267 -390.2267 -0.40368712 -0.79468114 -0.060245683 -0.35613455 -390.2267 0 550200 -390.22671 -390.22671 -0.27256364 -0.40914962 -0.26665171 -0.14188958 -390.22671 0 550300 -390.22671 -390.22671 0.0068442979 0.011443664 -0.0053579656 0.014447195 -390.22671 0 550400 -390.22671 -390.22671 0.014808771 0.018327962 0.014631858 0.011466493 -390.22671 0 550451 -390.22671 -390.22671 -0.001222091 -0.0051811135 -0.00083911512 0.0023539557 -390.22671 0 Loop time of 0.423114 on 1 procs for 448 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 = -390.226116975 -390.226705757 -390.226705757 Force two-norm initial, final = 0.321398 7.22917e-06 Force max component initial, final = 0.30012 6.17477e-06 Final line search alpha, max atom move = 1 6.17477e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35421 | 0.35421 | 0.35421 | 0.0 | 83.71 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 5.39 Comm | 0.011968 | 0.011968 | 0.011968 | 0.0 | 2.83 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.10 Other | | 0.03363 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 550451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550451 -390.20283 -390.20283 120.50439 73.67641 47.878597 239.95816 -390.20283 0 550500 -390.20325 -390.20325 -9.4786748 -25.742067 5.5538758 -8.2478336 -390.20325 0 550600 -390.20327 -390.20327 0.73151229 1.2288659 0.84891203 0.11675897 -390.20327 0 550700 -390.20327 -390.20327 -0.52320108 -0.28391515 -0.69934597 -0.58634211 -390.20327 0 550800 -390.20328 -390.20328 -0.13940098 -0.24741012 0.0016429872 -0.17243581 -390.20328 0 550900 -390.20328 -390.20328 -0.086467884 0.012823428 -0.15654004 -0.11568704 -390.20328 0 551000 -390.20328 -390.20328 -0.027927948 0.00075782021 -0.0035373497 -0.081004314 -390.20328 0 551100 -390.20328 -390.20328 -0.014727314 -0.013051114 -0.0047505196 -0.026380309 -390.20328 0 551200 -390.20328 -390.20328 0.060242998 0.051710862 0.070240402 0.058777729 -390.20328 0 551300 -390.20328 -390.20328 -3.5178996e-05 -9.6619401e-05 -5.7092891e-05 4.8175304e-05 -390.20328 0 551400 -390.20328 -390.20328 1.8472386e-06 -2.2082877e-05 -5.0427113e-06 3.2667304e-05 -390.20328 0 551500 -390.20328 -390.20328 1.2993376e-06 2.3509004e-06 -1.4577356e-06 3.004848e-06 -390.20328 0 551600 -390.20328 -390.20328 1.0125975e-09 6.755549e-09 2.0071913e-09 -5.7249478e-09 -390.20328 0 551603 -390.20328 -390.20328 -3.5096675e-10 -1.9027915e-08 4.4045173e-08 -2.6070158e-08 -390.20328 0 Loop time of 1.03595 on 1 procs for 1152 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 = -390.202834107 -390.203275246 -390.203275246 Force two-norm initial, final = 0.308694 6.73129e-11 Force max component initial, final = 0.285986 5.25062e-11 Final line search alpha, max atom move = 1 5.25062e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90454 | 0.90454 | 0.90454 | 0.0 | 87.32 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.56 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 2.68 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.03 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.11 Other | | 0.08607 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 40 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 : 551603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551603 -390.19168 -390.19168 97.355275 75.396063 20.138403 196.53136 -390.19168 0 551700 -390.1919 -390.1919 -1.9427434 -3.8726727 -4.331139 2.3755816 -390.1919 0 551800 -390.1919 -390.1919 -0.03105946 -0.021070208 -0.046435852 -0.02567232 -390.1919 0 551900 -390.1919 -390.1919 -0.13930167 -0.047098063 -0.28852716 -0.082279792 -390.1919 0 552000 -390.1919 -390.1919 0.014960412 0.0070341839 -0.0061860859 0.044033138 -390.1919 0 552100 -390.1919 -390.1919 0.03490296 0.06462695 0.024257971 0.01582396 -390.1919 0 552200 -390.1919 -390.1919 0.039672067 0.066665883 0.046168028 0.0061822893 -390.1919 0 552300 -390.1919 -390.1919 0.018574288 0.020680634 0.0032146229 0.031827606 -390.1919 0 552400 -390.1919 -390.1919 -0.01270749 -0.013269359 -0.013267206 -0.011585906 -390.1919 0 552500 -390.1919 -390.1919 -3.1076601e-05 3.7909052e-05 -0.004556078 0.0044249392 -390.1919 0 552600 -390.1919 -390.1919 -0.00065108393 0.0016319478 -0.00011851424 -0.0034666853 -390.1919 0 552700 -390.1919 -390.1919 -0.0039268623 -0.004431167 -0.0030562455 -0.0042931744 -390.1919 0 552737 -390.1919 -390.1919 2.5855054e-05 6.4965093e-05 -0.00043314514 0.0004457452 -390.1919 0 Loop time of 1.08204 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.191682378 -390.191899521 -390.191899521 Force two-norm initial, final = 0.253614 7.55377e-07 Force max component initial, final = 0.234272 5.31342e-07 Final line search alpha, max atom move = 1 5.31342e-07 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93857 | 0.93857 | 0.93857 | 0.0 | 86.74 Neigh | 0.021127 | 0.021127 | 0.021127 | 0.0 | 1.95 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 2.70 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.11 Other | | 0.09182 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 552737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552737 -390.1932 -390.1932 50.42043 45.599942 -6.1932599 111.85461 -390.1932 0 552800 -390.19325 -390.19325 0.7900605 2.0911528 1.4010313 -1.1220026 -390.19325 0 552900 -390.19325 -390.19325 -0.26408535 -0.086991599 -0.41794585 -0.28731859 -390.19325 0 553000 -390.19325 -390.19325 -0.13555053 -0.30750729 0.12179509 -0.22093939 -390.19325 0 553100 -390.19325 -390.19325 -0.073331134 -0.061493246 -0.29064878 0.13214863 -390.19325 0 553200 -390.19325 -390.19325 -0.00792613 -0.0081799418 -0.0070937604 -0.008504688 -390.19325 0 553300 -390.19325 -390.19325 0.0030462373 0.0042446261 0.00047097016 0.0044231157 -390.19325 0 553400 -390.19325 -390.19325 -0.00045993779 0.0032134004 -0.0023808064 -0.0022124074 -390.19325 0 553500 -390.19325 -390.19325 5.5909488e-05 5.3584885e-05 5.2160021e-05 6.1983558e-05 -390.19325 0 553600 -390.19325 -390.19325 3.428571e-07 -4.7236806e-07 -1.2402023e-06 2.7411417e-06 -390.19325 0 553700 -390.19325 -390.19325 3.1642911e-09 1.3687316e-08 -3.6689882e-08 3.2495439e-08 -390.19325 0 553706 -390.19325 -390.19325 1.6439302e-09 3.1767008e-09 -9.263409e-09 1.1018499e-08 -390.19325 0 Loop time of 0.896606 on 1 procs for 969 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.193201875 -390.1932543 -390.1932543 Force two-norm initial, final = 0.145117 2.90947e-11 Force max component initial, final = 0.133353 1.31359e-11 Final line search alpha, max atom move = 1 1.31359e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78244 | 0.78244 | 0.78244 | 0.0 | 87.27 Neigh | 0.013628 | 0.013628 | 0.013628 | 0.0 | 1.52 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.69 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.11 Other | | 0.0752 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 553706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553706 -390.20568 -390.20568 0.87506513 8.9284699 -26.80015 20.496876 -390.20568 0 553800 -390.20578 -390.20578 -0.16018879 -0.30097793 -0.14586257 -0.033725873 -390.20578 0 553900 -390.20578 -390.20578 0.0011990935 0.0091288771 -0.013179177 0.00764758 -390.20578 0 554000 -390.20578 -390.20578 0.0031298434 0.008010713 -0.0040528608 0.0054316781 -390.20578 0 554100 -390.20578 -390.20578 -5.3606982e-05 -0.00057143455 -0.0012396219 0.0016502355 -390.20578 0 554200 -390.20578 -390.20578 1.5340541e-05 1.7300729e-05 1.9479042e-05 9.2418532e-06 -390.20578 0 554300 -390.20578 -390.20578 -1.6056841e-06 -1.4230434e-06 -2.2901744e-06 -1.1038345e-06 -390.20578 0 554400 -390.20578 -390.20578 7.2350882e-09 7.3093598e-09 5.991771e-10 1.3796728e-08 -390.20578 0 554460 -390.20578 -390.20578 -3.3546892e-09 -6.3475585e-09 -9.0182059e-10 -2.8146884e-09 -390.20578 0 Loop time of 0.674874 on 1 procs for 754 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 = -390.205675425 -390.205777249 -390.205777249 Force two-norm initial, final = 0.0558348 9.7534e-12 Force max component initial, final = 0.0319533 7.56797e-12 Final line search alpha, max atom move = 1 7.56797e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59376 | 0.59376 | 0.59376 | 0.0 | 87.98 Neigh | 0.0053282 | 0.0053282 | 0.0053282 | 0.0 | 0.79 Comm | 0.017942 | 0.017942 | 0.017942 | 0.0 | 2.66 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.05694 | | | 8.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 554460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554460 -390.22602 -390.22602 -28.770653 -2.8267259 -33.067033 -50.418199 -390.22602 0 554500 -390.22628 -390.22628 -1.9157669 -2.9294528 -1.0084484 -1.8093995 -390.22628 0 554600 -390.22629 -390.22629 -0.55480695 -1.2932166 0.11355326 -0.48475748 -390.22629 0 554700 -390.22629 -390.22629 -0.057431236 -0.053707656 -0.057245937 -0.061340114 -390.22629 0 554800 -390.22629 -390.22629 0.0010109941 -0.016879501 0.0037317476 0.016180735 -390.22629 0 554900 -390.22629 -390.22629 -6.5034097e-05 0.00029311662 -0.000747126 0.00025890709 -390.22629 0 555000 -390.22629 -390.22629 -1.9164521e-05 -2.6656117e-05 -1.6038356e-05 -1.479909e-05 -390.22629 0 555100 -390.22629 -390.22629 -2.546682e-09 -9.4536793e-09 1.1972761e-08 -1.0159128e-08 -390.22629 0 555120 -390.22629 -390.22629 4.1135993e-08 8.0789099e-08 1.1551918e-07 -7.2900302e-08 -390.22629 0 Loop time of 0.634547 on 1 procs for 660 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 = -390.226021997 -390.226287343 -390.226287343 Force two-norm initial, final = 0.090928 2.04532e-10 Force max component initial, final = 0.0601113 1.37723e-10 Final line search alpha, max atom move = 1 1.37723e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55286 | 0.55286 | 0.55286 | 0.0 | 87.13 Neigh | 0.010778 | 0.010778 | 0.010778 | 0.0 | 1.70 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 2.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.12 Other | | 0.05251 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 555120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555120 -390.24996 -390.24996 -41.89968 3.2550319 -27.331753 -101.62232 -390.24996 0 555200 -390.25037 -390.25037 1.3284219 3.3918483 0.71681368 -0.12339636 -390.25037 0 555300 -390.25037 -390.25037 1.1563712 0.16342694 1.4083557 1.897331 -390.25037 0 555400 -390.25037 -390.25037 0.42645979 0.05992943 0.44097289 0.77847705 -390.25037 0 555500 -390.25037 -390.25037 0.062158016 0.15844814 0.06775218 -0.039726269 -390.25037 0 555600 -390.25037 -390.25037 -0.0089568559 0.016665726 -0.014258065 -0.029278229 -390.25037 0 555700 -390.25037 -390.25037 -0.00074711126 0.0011760784 0.0003416003 -0.0037590124 -390.25037 0 555800 -390.25037 -390.25037 -0.0010887653 -0.0012074618 -0.0011069619 -0.00095187208 -390.25037 0 555900 -390.25037 -390.25037 2.0701455e-07 5.6017002e-07 5.4694915e-07 -4.8607553e-07 -390.25037 0 556000 -390.25037 -390.25037 -4.1678606e-10 -7.55813e-09 -3.1193755e-08 3.7501526e-08 -390.25037 0 556038 -390.25037 -390.25037 -4.3234474e-09 -3.1455317e-09 -3.9555654e-09 -5.869245e-09 -390.25037 0 Loop time of 0.84243 on 1 procs for 918 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 = -390.249955689 -390.250372721 -390.250372721 Force two-norm initial, final = 0.142079 9.70382e-12 Force max component initial, final = 0.121151 6.99709e-12 Final line search alpha, max atom move = 1 6.99709e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73647 | 0.73647 | 0.73647 | 0.0 | 87.42 Neigh | 0.013573 | 0.013573 | 0.013573 | 0.0 | 1.61 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.11 Other | | 0.06814 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 556038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556038 -390.27319 -390.27319 -55.957287 1.8987197 -17.157266 -152.61331 -390.27319 0 556100 -390.27379 -390.27379 -6.1305805 4.3831026 -13.789524 -8.9853202 -390.27379 0 556200 -390.2738 -390.2738 -0.38024325 -0.39154606 -0.31839327 -0.43079043 -390.2738 0 556300 -390.2738 -390.2738 0.19304188 0.15981503 0.17493105 0.24437956 -390.2738 0 556400 -390.2738 -390.2738 -0.063531505 0.01305431 -0.33456717 0.13091834 -390.2738 0 556500 -390.2738 -390.2738 0.031577796 0.011961433 0.034751707 0.048020249 -390.2738 0 556600 -390.2738 -390.2738 0.00088795763 -0.0018253677 0.00098279311 0.0035064475 -390.2738 0 556700 -390.2738 -390.2738 0.00046992617 0.0021973998 -0.00060363914 -0.00018398218 -390.2738 0 556800 -390.2738 -390.2738 -5.4151214e-05 -0.00065702077 2.4484149e-05 0.00047008298 -390.2738 0 556879 -390.2738 -390.2738 1.5400076e-06 1.1835041e-05 -1.3197776e-05 5.9827583e-06 -390.2738 0 Loop time of 0.798186 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273187115 -390.273797915 -390.273797915 Force two-norm initial, final = 0.198391 2.69124e-08 Force max component initial, final = 0.181925 1.57309e-08 Final line search alpha, max atom move = 1 1.57309e-08 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69574 | 0.69574 | 0.69574 | 0.0 | 87.16 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 1.66 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.10 Other | | 0.06588 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 556879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556879 -390.29336 -390.29336 -97.427242 -37.719683 -11.141137 -243.42091 -390.29336 0 556900 -390.29446 -390.29446 5.0381669 0.71380608 5.8938802 8.5068145 -390.29446 0 557000 -390.29458 -390.29458 -0.64016215 -0.36390889 -0.73654962 -0.82002795 -390.29458 0 557100 -390.29458 -390.29458 0.35873165 0.3525027 0.40606352 0.31762871 -390.29458 0 557200 -390.29458 -390.29458 0.065309926 0.064234145 0.0076568362 0.1240388 -390.29458 0 557300 -390.29458 -390.29458 -0.0859763 -0.033779967 -0.099240412 -0.12490852 -390.29458 0 557400 -390.29458 -390.29458 0.092601464 -0.063737441 0.32271872 0.018823114 -390.29458 0 557500 -390.29458 -390.29458 0.0024114834 0.0089491471 -0.0031919415 0.0014772445 -390.29458 0 557600 -390.29458 -390.29458 -0.00015057655 -0.00016989556 -0.00015822947 -0.00012360462 -390.29458 0 557700 -390.29458 -390.29458 -5.5801852e-08 -3.3113095e-08 -3.2021422e-08 -1.0227104e-07 -390.29458 0 557800 -390.29458 -390.29458 6.6621151e-09 -9.7770266e-09 -3.3743316e-09 3.3137703e-08 -390.29458 0 557900 -390.29458 -390.29458 8.6963914e-09 9.0615244e-09 1.0252493e-08 6.7751571e-09 -390.29458 0 557978 -390.29458 -390.29458 -2.8008247e-09 -3.5397754e-09 -2.6276418e-09 -2.235057e-09 -390.29458 0 Loop time of 1.04712 on 1 procs for 1099 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293362147 -390.294583721 -390.294583721 Force two-norm initial, final = 0.30996 5.95295e-12 Force max component initial, final = 0.29014 4.21828e-12 Final line search alpha, max atom move = 1 4.21828e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90255 | 0.90255 | 0.90255 | 0.0 | 86.19 Neigh | 0.026294 | 0.026294 | 0.026294 | 0.0 | 2.51 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 2.74 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.11 Other | | 0.08817 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 557978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557978 -390.313 -390.313 -206.10732 -144.19261 -23.077318 -451.05204 -390.313 0 558000 -390.3168 -390.3168 -206.2455 -216.92363 -207.96343 -193.84945 -390.3168 0 558100 -390.31752 -390.31752 -3.708905 3.4228177 -7.1857464 -7.3637863 -390.31752 0 558200 -390.31754 -390.31754 -0.23650355 -0.15484056 -0.24137922 -0.31329087 -390.31754 0 558300 -390.31754 -390.31754 -0.43261663 -0.2712928 -0.5742537 -0.4523034 -390.31754 0 558368 -390.31754 -390.31754 -0.032569046 -0.054585111 -0.016959851 -0.026162177 -390.31754 0 Loop time of 0.39212 on 1 procs for 390 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 = -390.312998389 -390.317543192 -390.317543192 Force two-norm initial, final = 0.586829 0.000105651 Force max component initial, final = 0.537511 6.50195e-05 Final line search alpha, max atom move = 1 6.50195e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31999 | 0.31999 | 0.31999 | 0.0 | 81.61 Neigh | 0.028718 | 0.028718 | 0.028718 | 0.0 | 7.32 Comm | 0.011605 | 0.011605 | 0.011605 | 0.0 | 2.96 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.10 Other | | 0.03134 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 72 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 : 558368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558368 -390.34921 -390.34921 -355.04535 -237.29134 -74.071526 -753.77318 -390.34921 0 558400 -390.35933 -390.35933 125.68048 253.785 2.6681546 120.5883 -390.35933 0 558500 -390.36077 -390.36077 -1.9442973 -5.0129373 -9.3448997 8.5249452 -390.36077 0 558600 -390.36079 -390.36079 0.97298184 5.2786729 -1.7024601 -0.65726728 -390.36079 0 558700 -390.36079 -390.36079 -0.55590997 -1.0137852 -0.23390664 -0.42003809 -390.36079 0 558800 -390.36079 -390.36079 0.43736899 0.64113258 0.31410154 0.35687287 -390.36079 0 558900 -390.36079 -390.36079 0.064312354 0.11327909 0.038915244 0.040742731 -390.36079 0 559000 -390.36079 -390.36079 0.01353109 0.009998201 0.02626262 0.0043324479 -390.36079 0 559100 -390.36079 -390.36079 0.00029604183 0.00031576286 0.00027988294 0.0002924797 -390.36079 0 559200 -390.36079 -390.36079 1.2252668e-07 4.6303204e-08 1.5311719e-07 1.6815964e-07 -390.36079 0 559283 -390.36079 -390.36079 9.6502391e-08 1.1514223e-07 7.1043831e-08 1.0332111e-07 -390.36079 0 Loop time of 0.865292 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349209934 -390.360793387 -390.360793387 Force two-norm initial, final = 0.978558 2.0289e-10 Force max component initial, final = 0.897767 1.37037e-10 Final line search alpha, max atom move = 1 1.37037e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 85.68 Neigh | 0.028484 | 0.028484 | 0.028484 | 0.0 | 3.29 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 2.75 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.11 Other | | 0.07062 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 559283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559283 -390.41206 -390.41206 -283.81448 -89.837349 -99.792946 -661.81315 -390.41206 0 559300 -390.41762 -390.41762 7.3334698 -11.897168 19.567868 14.329709 -390.41762 0 559400 -390.41846 -390.41846 20.298965 -25.963065 81.664798 5.1951631 -390.41846 0 559500 -390.4185 -390.4185 0.46252098 -0.63847097 0.42991332 1.5961206 -390.4185 0 559600 -390.4185 -390.4185 0.33520808 0.54146243 -0.075988665 0.54015047 -390.4185 0 559700 -390.4185 -390.4185 0.11738328 -0.08640213 0.15497992 0.28357206 -390.4185 0 559800 -390.4185 -390.4185 0.0088476003 -0.0071763536 0.029701927 0.004017227 -390.4185 0 559900 -390.4185 -390.4185 0.0083265313 0.0037250525 0.0070513589 0.014203182 -390.4185 0 560000 -390.4185 -390.4185 -0.004906955 -0.0047111281 -0.0064485606 -0.0035611763 -390.4185 0 560100 -390.4185 -390.4185 1.4823002e-05 1.2998367e-05 1.5950825e-05 1.5519813e-05 -390.4185 0 560200 -390.4185 -390.4185 -1.3196224e-08 1.6320564e-09 -4.26372e-08 1.4164731e-09 -390.4185 0 560259 -390.4185 -390.4185 4.2496593e-09 2.6125117e-09 8.8181056e-09 1.3183606e-09 -390.4185 0 Loop time of 0.952703 on 1 procs for 976 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412058999 -390.418497508 -390.418497508 Force two-norm initial, final = 0.834079 1.21448e-11 Force max component initial, final = 0.787573 1.04886e-11 Final line search alpha, max atom move = 1 1.04886e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82066 | 0.82066 | 0.82066 | 0.0 | 86.14 Neigh | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.66 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 2.71 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.11 Other | | 0.07953 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 62 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 : 560259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560259 -390.46906 -390.46906 -189.54063 -11.195355 -85.567607 -471.85894 -390.46906 0 560300 -390.47179 -390.47179 10.631602 4.7253059 2.5807223 24.588777 -390.47179 0 560400 -390.47196 -390.47196 -4.1152824 2.3856924 -9.8625636 -4.8689762 -390.47196 0 560500 -390.47196 -390.47196 -0.18373283 -0.20179159 -0.17689017 -0.17251672 -390.47196 0 560600 -390.47196 -390.47196 -0.12222111 -0.27797498 0.050136721 -0.13882507 -390.47196 0 560700 -390.47196 -390.47196 -0.0048843736 0.0015669427 -0.0050250681 -0.011194995 -390.47196 0 560800 -390.47196 -390.47196 0.00025960162 -0.00067856939 0.00023185155 0.0012255227 -390.47196 0 560900 -390.47196 -390.47196 6.8271507e-05 -6.1151258e-05 0.00018579013 8.0175653e-05 -390.47196 0 561000 -390.47196 -390.47196 -6.7224064e-05 -1.1568787e-05 0.000193664 -0.00038376741 -390.47196 0 561100 -390.47196 -390.47196 1.3304404e-07 5.2892791e-08 1.5817331e-07 1.8806603e-07 -390.47196 0 561153 -390.47196 -390.47196 1.9139291e-08 2.3905098e-08 1.0893827e-08 2.2618949e-08 -390.47196 0 Loop time of 0.83501 on 1 procs for 894 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 = -390.469057448 -390.471962545 -390.471962545 Force two-norm initial, final = 0.593172 4.19799e-11 Force max component initial, final = 0.561246 2.84208e-11 Final line search alpha, max atom move = 1 2.84208e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71747 | 0.71747 | 0.71747 | 0.0 | 85.92 Neigh | 0.024993 | 0.024993 | 0.024993 | 0.0 | 2.99 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 2.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.06817 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 561153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561153 -390.51172 -390.51172 -134.75891 -36.921519 -53.876311 -313.47891 -390.51172 0 561200 -390.51288 -390.51288 16.224053 13.310795 9.5482648 25.813098 -390.51288 0 561300 -390.51295 -390.51295 0.64402358 10.18149 -4.2316072 -4.0178121 -390.51295 0 561400 -390.51295 -390.51295 0.48591469 0.2050291 0.35374617 0.8989688 -390.51295 0 561500 -390.51295 -390.51295 0.086513871 0.048069156 0.11071666 0.1007558 -390.51295 0 561600 -390.51295 -390.51295 0.043143786 0.004202287 -0.0045241188 0.12975319 -390.51295 0 561700 -390.51295 -390.51295 -0.091501252 -0.0919269 -0.09624852 -0.086328336 -390.51295 0 561800 -390.51295 -390.51295 0.02672252 -0.01124664 -0.038663895 0.13007809 -390.51295 0 561900 -390.51295 -390.51295 -0.013985731 -0.013697999 -0.014665478 -0.013593717 -390.51295 0 562000 -390.51295 -390.51295 2.9927407e-05 0.00086241187 0.00031787644 -0.0010905061 -390.51295 0 562100 -390.51295 -390.51295 -1.779925e-05 -7.3455556e-05 -0.00013238292 0.00015244073 -390.51295 0 562200 -390.51295 -390.51295 -1.1639527e-05 -0.00021399399 5.1437654e-05 0.00012763776 -390.51295 0 562300 -390.51295 -390.51295 7.1311477e-08 -1.1524e-07 -1.2033862e-07 4.4951305e-07 -390.51295 0 562400 -390.51295 -390.51295 2.6382944e-08 3.725882e-08 1.2832564e-09 4.0606757e-08 -390.51295 0 562450 -390.51295 -390.51295 2.3231729e-09 7.2535525e-09 1.596741e-09 -1.8807749e-09 -390.51295 0 Loop time of 1.24944 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511717228 -390.512947929 -390.512947929 Force two-norm initial, final = 0.395895 9.34123e-12 Force max component initial, final = 0.372757 8.62295e-12 Final line search alpha, max atom move = 1 8.62295e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 86.95 Neigh | 0.025587 | 0.025587 | 0.025587 | 0.0 | 2.05 Comm | 0.032979 | 0.032979 | 0.032979 | 0.0 | 2.64 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.10 Other | | 0.1029 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 54 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 : 562450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562450 -390.53848 -390.53848 -53.744336 -17.827299 -2.0055431 -141.40017 -390.53848 0 562500 -390.53869 -390.53869 -11.199979 -23.988485 -2.8914143 -6.7200366 -390.53869 0 562600 -390.5387 -390.5387 0.27876951 0.67819023 0.32859065 -0.17047235 -390.5387 0 562700 -390.5387 -390.5387 0.2698839 0.65845558 -0.036749357 0.18794546 -390.5387 0 562800 -390.5387 -390.5387 0.070471199 -0.094967658 0.21541276 0.090968491 -390.5387 0 562900 -390.5387 -390.5387 0.005854169 0.016643755 0.00121172 -0.00029296809 -390.5387 0 563000 -390.5387 -390.5387 0.00025624342 -0.00011301496 0.00059798175 0.00028376348 -390.5387 0 563100 -390.5387 -390.5387 2.9391276e-06 -3.9573873e-06 2.1192044e-05 -8.4172738e-06 -390.5387 0 563101 -390.5387 -390.5387 -6.9638242e-06 -4.7258122e-06 -9.4025367e-06 -6.7631237e-06 -390.5387 0 Loop time of 0.609569 on 1 procs for 651 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538476282 -390.538702267 -390.538702267 Force two-norm initial, final = 0.175547 1.99527e-08 Force max component initial, final = 0.168106 1.11773e-08 Final line search alpha, max atom move = 1 1.11773e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5259 | 0.5259 | 0.5259 | 0.0 | 86.27 Neigh | 0.01744 | 0.01744 | 0.01744 | 0.0 | 2.86 Comm | 0.016194 | 0.016194 | 0.016194 | 0.0 | 2.66 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.11 Other | | 0.04922 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 563101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563101 -390.54856 -390.54856 36.953928 26.498461 50.64893 33.714392 -390.54856 0 563200 -390.5486 -390.5486 -0.051483588 -0.10296703 0.024610941 -0.076094677 -390.5486 0 563300 -390.5486 -390.5486 -0.019353375 0.039015067 -0.022589241 -0.074485951 -390.5486 0 563400 -390.5486 -390.5486 0.031018807 0.025210724 0.017214147 0.050631552 -390.5486 0 563500 -390.5486 -390.5486 -0.00035149623 0.0001967745 -7.826298e-07 -0.0012504806 -390.5486 0 563600 -390.5486 -390.5486 -1.0752347e-05 1.7140921e-05 -2.2200022e-05 -2.7197939e-05 -390.5486 0 563700 -390.5486 -390.5486 -3.3740086e-09 1.2115388e-07 -1.9855893e-08 -1.1142001e-07 -390.5486 0 563800 -390.5486 -390.5486 -1.2318992e-08 -2.2220375e-08 -6.3231176e-09 -8.413483e-09 -390.5486 0 563858 -390.5486 -390.5486 -1.0528207e-09 -2.2753763e-09 1.8242679e-10 -1.0655126e-09 -390.5486 0 Loop time of 0.706626 on 1 procs for 757 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 = -390.548560405 -390.548595978 -390.548595978 Force two-norm initial, final = 0.0816917 3.30508e-12 Force max component initial, final = 0.0602105 2.70505e-12 Final line search alpha, max atom move = 1 2.70505e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62624 | 0.62624 | 0.62624 | 0.0 | 88.62 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.34 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 2.58 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.11 Other | | 0.05882 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 563858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563858 -390.54149 -390.54149 112.43579 45.016742 98.352277 193.93835 -390.54149 0 563900 -390.54208 -390.54208 -3.2149386 -3.2013704 -1.4489706 -4.9944749 -390.54208 0 564000 -390.5421 -390.5421 -2.2013211 -8.9584264 1.0357669 1.3186963 -390.5421 0 564100 -390.5421 -390.5421 -0.071403467 -0.083924715 -0.058409281 -0.071876404 -390.5421 0 564200 -390.5421 -390.5421 0.0007258608 0.0015145363 0.0017168425 -0.0010537963 -390.5421 0 564300 -390.5421 -390.5421 -1.5688213e-06 -3.389925e-05 6.0678034e-05 -3.1485248e-05 -390.5421 0 564400 -390.5421 -390.5421 -1.01422e-05 -7.6326598e-06 -5.5982999e-06 -1.7195641e-05 -390.5421 0 564500 -390.5421 -390.5421 7.1355544e-09 3.5037091e-12 2.3340837e-09 1.9069076e-08 -390.5421 0 564600 -390.5421 -390.5421 -7.1182923e-10 -1.0696905e-09 -3.1722405e-09 2.1064433e-09 -390.5421 0 564647 -390.5421 -390.5421 -1.0495899e-09 -9.9958704e-09 -1.4945832e-09 8.3416838e-09 -390.5421 0 Loop time of 0.74405 on 1 procs for 789 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 = -390.541487804 -390.542095711 -390.542095711 Force two-norm initial, final = 0.277087 1.56901e-11 Force max component initial, final = 0.230561 1.18857e-11 Final line search alpha, max atom move = 1 1.18857e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64645 | 0.64645 | 0.64645 | 0.0 | 86.88 Neigh | 0.014922 | 0.014922 | 0.014922 | 0.0 | 2.01 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.68 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.10 Other | | 0.06179 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 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 : 564647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564647 -390.51709 -390.51709 161.78799 19.918466 127.63337 337.81214 -390.51709 0 564700 -390.51871 -390.51871 -2.4029312 -1.2155708 -3.7290576 -2.2641652 -390.51871 0 564800 -390.51875 -390.51875 1.529655 7.7906072 1.0448992 -4.2465415 -390.51875 0 564900 -390.51875 -390.51875 0.74295076 1.3126215 -0.2102761 1.1265069 -390.51875 0 565000 -390.51875 -390.51875 -0.13442296 -0.2966439 -0.011432086 -0.095192913 -390.51875 0 565100 -390.51875 -390.51875 0.067792217 0.11901451 -0.017574183 0.10193632 -390.51875 0 565192 -390.51875 -390.51875 0.0012731109 -0.011796158 0.038597753 -0.022982262 -390.51875 0 Loop time of 0.536231 on 1 procs for 545 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 = -390.517092727 -390.518746377 -390.518746377 Force two-norm initial, final = 0.45139 7.05394e-05 Force max component initial, final = 0.401661 4.5897e-05 Final line search alpha, max atom move = 1 4.5897e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44888 | 0.44888 | 0.44888 | 0.0 | 83.71 Neigh | 0.027729 | 0.027729 | 0.027729 | 0.0 | 5.17 Comm | 0.015084 | 0.015084 | 0.015084 | 0.0 | 2.81 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.04382 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 565192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565192 -390.47786 -390.47786 214.07618 23.217082 131.24515 487.76632 -390.47786 0 565200 -390.48036 -390.48036 -91.959595 101.78619 -142.1139 -235.55107 -390.48036 0 565300 -390.48119 -390.48119 0.89696224 2.550365 -0.32495072 0.46547243 -390.48119 0 565400 -390.48119 -390.48119 -0.92336366 -0.20266334 -1.1273337 -1.4400939 -390.48119 0 565500 -390.48119 -390.48119 -0.59370102 -0.40348045 -0.95165638 -0.42596624 -390.48119 0 565600 -390.48119 -390.48119 0.73083403 1.2178875 0.19185557 0.78275906 -390.48119 0 565700 -390.48119 -390.48119 0.2701121 0.64172788 0.11821293 0.050395481 -390.48119 0 565800 -390.48119 -390.48119 0.044619158 0.11118309 0.026164093 -0.0034897034 -390.48119 0 565900 -390.48119 -390.48119 0.036835619 -0.041736036 0.15819743 -0.0059545365 -390.48119 0 566000 -390.48119 -390.48119 0.0098109445 0.032935053 0.015597042 -0.019099262 -390.48119 0 566100 -390.48119 -390.48119 -2.4064161e-05 0.00022642563 -0.00044947438 0.00015085626 -390.48119 0 566200 -390.48119 -390.48119 -3.2273546e-07 -3.6305874e-06 1.2953224e-06 1.3670586e-06 -390.48119 0 566210 -390.48119 -390.48119 -8.2946475e-07 9.2632557e-06 -5.9329404e-06 -5.8187095e-06 -390.48119 0 Loop time of 0.941559 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477856009 -390.481188251 -390.481188251 Force two-norm initial, final = 0.630067 1.51113e-08 Force max component initial, final = 0.580074 1.10211e-08 Final line search alpha, max atom move = 1 1.10211e-08 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81983 | 0.81983 | 0.81983 | 0.0 | 87.07 Neigh | 0.017155 | 0.017155 | 0.017155 | 0.0 | 1.82 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 2.73 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.11 Other | | 0.07768 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 566210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566210 -390.43414 -390.43414 304.27752 128.5134 122.43293 661.88624 -390.43414 0 566300 -390.44053 -390.44053 -15.882234 -27.808084 -14.673479 -5.1651386 -390.44053 0 566400 -390.4406 -390.4406 0.74976055 0.87061922 0.57577342 0.80288901 -390.4406 0 566500 -390.4406 -390.4406 0.50714489 0.99252 -0.28395892 0.81287359 -390.4406 0 566600 -390.4406 -390.4406 0.08623651 0.082904658 0.077960487 0.097844384 -390.4406 0 566700 -390.4406 -390.4406 0.246474 -0.09306088 0.47010523 0.36237765 -390.4406 0 566800 -390.4406 -390.4406 0.070756142 0.17094997 -0.0043917233 0.045710182 -390.4406 0 566900 -390.4406 -390.4406 0.0021597422 0.0032006213 0.0012754237 0.0020031817 -390.4406 0 567000 -390.4406 -390.4406 -0.00033854677 -8.4438393e-05 -0.0016726557 0.00074145377 -390.4406 0 567100 -390.4406 -390.4406 -6.6489694e-06 -7.2842525e-06 -7.4201487e-07 -1.1920641e-05 -390.4406 0 567200 -390.4406 -390.4406 9.4757691e-07 7.6085151e-07 1.1840939e-06 8.9778533e-07 -390.4406 0 567300 -390.4406 -390.4406 -2.0620773e-08 -1.9313154e-08 -1.9122484e-08 -2.3426681e-08 -390.4406 0 567400 -390.4406 -390.4406 -1.9617019e-09 -6.05707e-09 -9.9966161e-10 1.1716259e-09 -390.4406 0 567401 -390.4406 -390.4406 2.7577769e-10 2.96391e-10 1.1671874e-10 4.1422334e-10 -390.4406 0 Loop time of 1.17282 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434137713 -390.440598286 -390.440598286 Force two-norm initial, final = 0.851239 1.10324e-12 Force max component initial, final = 0.787366 4.9273e-13 Final line search alpha, max atom move = 1 4.9273e-13 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.997 | 0.997 | 0.997 | 0.0 | 85.01 Neigh | 0.043832 | 0.043832 | 0.043832 | 0.0 | 3.74 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 2.79 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.11 Other | | 0.09775 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567401 -390.40311 -390.40311 342.97715 196.85482 95.517501 736.55912 -390.40311 0 567500 -390.41127 -390.41127 4.8659024 4.8933762 5.1726272 4.5317038 -390.41127 0 567600 -390.41132 -390.41132 0.099568578 0.44715449 -0.62891143 0.48046267 -390.41132 0 567700 -390.41132 -390.41132 -0.58124511 -0.42622679 -1.604333 0.2868245 -390.41132 0 567800 -390.41132 -390.41132 0.025072193 -0.2180279 0.053483747 0.23976074 -390.41132 0 567900 -390.41132 -390.41132 -0.1276024 -0.076500616 -0.21942281 -0.086883768 -390.41132 0 568000 -390.41132 -390.41132 -0.018039199 0.020794631 -0.05632044 -0.018591787 -390.41132 0 568100 -390.41132 -390.41132 -0.00066963294 -0.00043285768 -0.00079160771 -0.00078443342 -390.41132 0 568200 -390.41132 -390.41132 -2.1099924e-06 -2.0590759e-06 -2.0658803e-06 -2.2050209e-06 -390.41132 0 568300 -390.41132 -390.41132 -3.9478291e-09 -1.3027777e-07 -4.3588231e-09 1.2279311e-07 -390.41132 0 568359 -390.41132 -390.41132 6.9732138e-09 -3.8608411e-09 7.794147e-09 1.6986335e-08 -390.41132 0 Loop time of 0.937486 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403114211 -390.41132332 -390.41132332 Force two-norm initial, final = 0.952095 3.27885e-11 Force max component initial, final = 0.876599 2.02154e-11 Final line search alpha, max atom move = 1 2.02154e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78771 | 0.78771 | 0.78771 | 0.0 | 84.02 Neigh | 0.046283 | 0.046283 | 0.046283 | 0.0 | 4.94 Comm | 0.026283 | 0.026283 | 0.026283 | 0.0 | 2.80 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.10 Other | | 0.07605 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 110 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 : 568359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568359 -390.38631 -390.38631 189.49562 85.009666 41.453091 442.02411 -390.38631 0 568400 -390.38868 -390.38868 20.990807 20.720811 23.385201 18.866408 -390.38868 0 568500 -390.38879 -390.38879 5.216533 -3.861794 17.572339 1.9390536 -390.38879 0 568600 -390.3888 -390.3888 -1.5738971 -1.6278701 -0.80931446 -2.2845068 -390.3888 0 568700 -390.3888 -390.3888 -0.045476584 -0.049641865 -0.014221566 -0.072566322 -390.3888 0 568800 -390.3888 -390.3888 -0.024149345 -0.012003241 -0.022903081 -0.037541713 -390.3888 0 568900 -390.3888 -390.3888 -0.0064564728 -0.012776387 -0.0038735777 -0.002719454 -390.3888 0 569000 -390.3888 -390.3888 -0.0068122742 -0.0082579226 -0.0036199724 -0.0085589276 -390.3888 0 569100 -390.3888 -390.3888 -0.0050960513 -0.0031334622 -0.0060702256 -0.0060844662 -390.3888 0 569200 -390.3888 -390.3888 -0.00069500111 -0.001790587 -0.0012846128 0.0009901965 -390.3888 0 569300 -390.3888 -390.3888 -0.00010568782 -0.00037565683 -0.00010115716 0.00015975053 -390.3888 0 569400 -390.3888 -390.3888 -2.727611e-05 -0.00010206754 -9.0052115e-05 0.00011029133 -390.3888 0 569500 -390.3888 -390.3888 -1.5885546e-07 -2.4825754e-07 -1.2795864e-07 -1.003502e-07 -390.3888 0 569600 -390.3888 -390.3888 6.8059343e-09 -5.7964168e-09 1.2846198e-08 1.3368022e-08 -390.3888 0 569605 -390.3888 -390.3888 -1.2510266e-08 -1.2101922e-08 -1.0389991e-08 -1.5038887e-08 -390.3888 0 Loop time of 1.12432 on 1 procs for 1246 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 = -390.386311826 -390.388796294 -390.388796294 Force two-norm initial, final = 0.560798 2.86152e-11 Force max component initial, final = 0.52635 1.79069e-11 Final line search alpha, max atom move = 1 1.79069e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97836 | 0.97836 | 0.97836 | 0.0 | 87.02 Neigh | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.29 Comm | 0.029662 | 0.029662 | 0.029662 | 0.0 | 2.64 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.11 Other | | 0.08908 | | | 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: 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 = 62 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 : 569605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569605 -390.36021 -390.36021 77.938446 -19.666648 23.045517 230.43647 -390.36021 0 569700 -390.36082 -390.36082 7.1320295 11.184288 4.7612938 5.4505062 -390.36082 0 569800 -390.36083 -390.36083 -0.66577312 -0.29882345 -1.335226 -0.3632699 -390.36083 0 569900 -390.36083 -390.36083 -0.13826386 -0.22461236 -0.11759483 -0.072584393 -390.36083 0 570000 -390.36083 -390.36083 -0.0055411388 0.019052559 0.011334201 -0.047010176 -390.36083 0 570100 -390.36083 -390.36083 0.0077323794 -0.015573053 0.01822031 0.020549882 -390.36083 0 570200 -390.36083 -390.36083 -0.0064753899 -0.00052119432 -0.008622026 -0.010282949 -390.36083 0 570214 -390.36083 -390.36083 -0.0010417765 0.0075368675 -0.0041918514 -0.0064703454 -390.36083 0 Loop time of 0.523224 on 1 procs for 609 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.360213666 -390.360830847 -390.360830847 Force two-norm initial, final = 0.287847 1.59566e-05 Force max component initial, final = 0.274464 8.97831e-06 Final line search alpha, max atom move = 1 8.97831e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45408 | 0.45408 | 0.45408 | 0.0 | 86.78 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 2.80 Comm | 0.013854 | 0.013854 | 0.013854 | 0.0 | 2.65 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.04 | | | 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: 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 = 40 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 : 570214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570214 -390.32669 -390.32669 53.478104 -46.476085 37.041404 169.86899 -390.32669 0 570300 -390.32699 -390.32699 -3.8351061 -2.3347414 -5.2480503 -3.9225267 -390.32699 0 570400 -390.32699 -390.32699 0.043922205 0.062392412 0.016175625 0.053198579 -390.32699 0 570500 -390.32699 -390.32699 0.016459658 -0.022943865 0.060106229 0.01221661 -390.32699 0 570600 -390.32699 -390.32699 -0.013438293 0.010236919 -0.022063951 -0.028487846 -390.32699 0 570700 -390.32699 -390.32699 -0.00030715893 -0.00033933751 -4.9839238e-05 -0.00053230004 -390.32699 0 570800 -390.32699 -390.32699 5.2408919e-05 -0.00028147679 6.3345642e-05 0.0003753579 -390.32699 0 570900 -390.32699 -390.32699 -9.6173479e-07 3.6817367e-06 -4.2865005e-06 -2.2804405e-06 -390.32699 0 571000 -390.32699 -390.32699 5.886016e-09 1.0540825e-08 -2.9704607e-09 1.0087684e-08 -390.32699 0 571100 -390.32699 -390.32699 -2.7290382e-09 1.0044858e-08 -6.8979346e-09 -1.1334038e-08 -390.32699 0 571177 -390.32699 -390.32699 -2.3004691e-09 -4.6295499e-09 2.0216566e-09 -4.293514e-09 -390.32699 0 Loop time of 0.828087 on 1 procs for 963 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 = -390.326687053 -390.326990396 -390.326990396 Force two-norm initial, final = 0.220879 7.93577e-12 Force max component initial, final = 0.202344 5.51545e-12 Final line search alpha, max atom move = 1 5.51545e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72705 | 0.72705 | 0.72705 | 0.0 | 87.80 Neigh | 0.01338 | 0.01338 | 0.01338 | 0.0 | 1.62 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 2.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.11 Other | | 0.06462 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 36 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 : 571177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571177 -390.29158 -390.29158 64.204731 -28.093782 50.422304 170.28567 -390.29158 0 571200 -390.2918 -390.2918 0.45080438 23.111137 -10.225949 -11.532775 -390.2918 0 571300 -390.29182 -390.29182 -0.57008055 -2.3858867 -0.08436911 0.7600142 -390.29182 0 571400 -390.29182 -390.29182 0.68199636 -0.095058196 0.67471205 1.4663352 -390.29182 0 571500 -390.29182 -390.29182 0.34524215 0.52356624 0.73892296 -0.22676276 -390.29182 0 571600 -390.29182 -390.29182 0.019336417 0.017795368 0.086169069 -0.045955185 -390.29182 0 571700 -390.29182 -390.29182 -0.026484441 -0.013302263 -0.055247471 -0.010903591 -390.29182 0 571800 -390.29182 -390.29182 -0.042136978 -0.06025279 -0.037766759 -0.028391383 -390.29182 0 571900 -390.29182 -390.29182 -0.0019290318 -0.0061871144 -0.00055224533 0.00095226443 -390.29182 0 572000 -390.29182 -390.29182 1.3377313e-05 -1.3670303e-05 0.0001756767 -0.00012187446 -390.29182 0 572100 -390.29182 -390.29182 -7.4907053e-05 -6.3644147e-05 -7.3659682e-05 -8.7417329e-05 -390.29182 0 572200 -390.29182 -390.29182 -5.4511415e-06 4.7024609e-06 -1.3203517e-05 -7.8523681e-06 -390.29182 0 572300 -390.29182 -390.29182 -1.3031569e-08 1.7943609e-08 -6.5765813e-08 8.7274958e-09 -390.29182 0 572400 -390.29182 -390.29182 -2.3776393e-09 -1.7557455e-09 -3.0312091e-09 -2.3459632e-09 -390.29182 0 572452 -390.29182 -390.29182 -7.798334e-09 -4.4691593e-09 -1.5868328e-08 -3.0575141e-09 -390.29182 0 Loop time of 1.09096 on 1 procs for 1275 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 = -390.29157649 -390.291824684 -390.291824684 Force two-norm initial, final = 0.218698 2.01329e-11 Force max component initial, final = 0.202854 1.89044e-11 Final line search alpha, max atom move = 1 1.89044e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95899 | 0.95899 | 0.95899 | 0.0 | 87.90 Neigh | 0.013519 | 0.013519 | 0.013519 | 0.0 | 1.24 Comm | 0.028734 | 0.028734 | 0.028734 | 0.0 | 2.63 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.11 Other | | 0.08826 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 572452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572452 -390.2611 -390.2611 82.060256 8.2216729 48.803326 189.15577 -390.2611 0 572500 -390.26133 -390.26133 -2.0274512 -5.6697561 -3.055452 2.6428546 -390.26133 0 572600 -390.26134 -390.26134 0.10745513 -0.015664686 0.27702923 0.061000827 -390.26134 0 572700 -390.26134 -390.26134 0.2660527 0.024358352 0.26468846 0.50911128 -390.26134 0 572800 -390.26134 -390.26134 0.10646614 0.036781026 0.097483688 0.18513371 -390.26134 0 572900 -390.26134 -390.26134 -0.00086252104 -0.001413939 0.016360891 -0.017534515 -390.26134 0 573000 -390.26134 -390.26134 -1.2510322e-06 4.5013475e-06 -1.0804062e-07 -8.1464035e-06 -390.26134 0 573040 -390.26134 -390.26134 -3.1321027e-06 1.9989513e-05 -2.4086542e-05 -5.299279e-06 -390.26134 0 Loop time of 0.513497 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26110139 -390.261344539 -390.261344539 Force two-norm initial, final = 0.236053 3.83749e-08 Force max component initial, final = 0.225352 2.86992e-08 Final line search alpha, max atom move = 1 2.86992e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44613 | 0.44613 | 0.44613 | 0.0 | 86.88 Neigh | 0.012133 | 0.012133 | 0.012133 | 0.0 | 2.36 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.67 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.10 Other | | 0.04091 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 573040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573040 -390.24052 -390.24052 93.04517 44.648206 33.575443 200.91186 -390.24052 0 573100 -390.24073 -390.24073 0.20803047 -2.9325109 -9.0112474 12.56785 -390.24073 0 573200 -390.24074 -390.24074 -1.2441802 -0.87980422 -1.0298837 -1.8228526 -390.24074 0 573300 -390.24074 -390.24074 0.16928341 0.35224347 0.080367619 0.075239128 -390.24074 0 573400 -390.24074 -390.24074 0.44210779 0.52997574 0.33795327 0.45839438 -390.24074 0 573500 -390.24074 -390.24074 0.0062239621 -0.050158007 0.013337959 0.055491935 -390.24074 0 573600 -390.24074 -390.24074 -0.011205835 -0.0059432696 0.0053016732 -0.032975909 -390.24074 0 573700 -390.24074 -390.24074 0.00060012838 -0.0091723824 0.0034180311 0.0075547364 -390.24074 0 573728 -390.24074 -390.24074 0.015534517 0.016843599 0.011137991 0.018621961 -390.24074 0 Loop time of 0.585846 on 1 procs for 688 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.240515023 -390.240738588 -390.240738588 Force two-norm initial, final = 0.250343 3.30246e-05 Force max component initial, final = 0.239385 2.21874e-05 Final line search alpha, max atom move = 1 2.21874e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50611 | 0.50611 | 0.50611 | 0.0 | 86.39 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.00 Comm | 0.01578 | 0.01578 | 0.01578 | 0.0 | 2.69 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.04564 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 573728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573728 -390.23286 -390.23286 92.345868 72.010903 15.937122 189.08958 -390.23286 0 573800 -390.23301 -390.23301 -5.7512185 -4.650328 -10.086442 -2.5168854 -390.23301 0 573900 -390.23302 -390.23302 0.55331427 0.66697403 0.36984288 0.62312589 -390.23302 0 574000 -390.23302 -390.23302 0.1865159 0.085280607 0.25034845 0.22391863 -390.23302 0 574100 -390.23302 -390.23302 -0.073732589 -0.059153323 -0.096222 -0.065822443 -390.23302 0 574200 -390.23302 -390.23302 0.022188018 0.032289338 0.0064841435 0.027790574 -390.23302 0 574300 -390.23302 -390.23302 0.030714332 -0.0017959161 0.058602292 0.035336619 -390.23302 0 574400 -390.23302 -390.23302 0.0094603048 0.0046652545 0.015740133 0.007975527 -390.23302 0 574500 -390.23302 -390.23302 -0.011933027 -0.0086221003 -0.0076471186 -0.019529861 -390.23302 0 574600 -390.23302 -390.23302 0.00011287968 0.00012754443 0.00013105129 8.0043312e-05 -390.23302 0 574660 -390.23302 -390.23302 -2.0203345e-06 4.4112496e-06 2.3366132e-06 -1.2808866e-05 -390.23302 0 Loop time of 0.803462 on 1 procs for 932 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 = -390.232855687 -390.233020698 -390.233020698 Force two-norm initial, final = 0.242851 4.759e-08 Force max component initial, final = 0.225328 1.52634e-08 Final line search alpha, max atom move = 1 1.52634e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69597 | 0.69597 | 0.69597 | 0.0 | 86.62 Neigh | 0.019656 | 0.019656 | 0.019656 | 0.0 | 2.45 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.71 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.06504 | | | 8.10 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 50 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 : 574660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574660 -390.23805 -390.23805 69.988044 70.204752 0.38495984 139.37442 -390.23805 0 574700 -390.23812 -390.23812 0.44929896 11.341888 -9.7164247 -0.27756592 -390.23812 0 574800 -390.23813 -390.23813 -0.42234362 -0.83746729 -0.44922201 0.019658453 -390.23813 0 574900 -390.23813 -390.23813 -0.40333917 -0.25125661 -0.42048558 -0.53827532 -390.23813 0 575000 -390.23813 -390.23813 -0.34415308 -0.35717915 -0.47660865 -0.19867145 -390.23813 0 575100 -390.23813 -390.23813 -0.0076859869 -0.014016693 -0.006194245 -0.002847023 -390.23813 0 575200 -390.23813 -390.23813 -0.01146091 -0.03004871 -0.016657859 0.012323838 -390.23813 0 575300 -390.23813 -390.23813 -0.0010605037 -0.0002969791 0.00074758145 -0.0036321136 -390.23813 0 575400 -390.23813 -390.23813 -2.6350289e-05 -3.0423384e-05 -4.6614598e-06 -4.3966022e-05 -390.23813 0 575500 -390.23813 -390.23813 1.6271324e-07 1.8502652e-07 1.7484074e-07 1.2827247e-07 -390.23813 0 575600 -390.23813 -390.23813 -3.17039e-09 -3.4558246e-09 -9.1869662e-09 3.1316207e-09 -390.23813 0 575646 -390.23813 -390.23813 1.3828616e-09 2.4026977e-10 9.4668353e-11 3.8136466e-09 -390.23813 0 Loop time of 0.840984 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.238045321 -390.238126147 -390.238126147 Force two-norm initial, final = 0.186839 8.06071e-12 Force max component initial, final = 0.166106 4.54502e-12 Final line search alpha, max atom move = 1 4.54502e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73911 | 0.73911 | 0.73911 | 0.0 | 87.89 Neigh | 0.0091231 | 0.0091231 | 0.0091231 | 0.0 | 1.08 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.66 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.06927 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 575646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575646 -390.25314 -390.25314 42.838464 55.883953 -8.7170453 81.348484 -390.25314 0 575700 -390.25319 -390.25319 -0.30694354 1.0948474 -1.5163314 -0.49934664 -390.25319 0 575800 -390.25319 -390.25319 0.024326423 -0.0029068124 0.1155567 -0.039670618 -390.25319 0 575900 -390.25319 -390.25319 0.074441891 0.12446863 0.047379646 0.051477398 -390.25319 0 576000 -390.25319 -390.25319 -0.002721734 -0.02289781 0.0021825302 0.012550078 -390.25319 0 576100 -390.25319 -390.25319 0.0015501305 0.0012148653 0.0017599819 0.0016755444 -390.25319 0 576200 -390.25319 -390.25319 7.7404562e-06 1.3330919e-05 1.3390238e-06 8.5514254e-06 -390.25319 0 576300 -390.25319 -390.25319 7.8696418e-08 -1.2863737e-07 3.0287471e-07 6.1851912e-08 -390.25319 0 576400 -390.25319 -390.25319 1.0221807e-07 1.0596513e-07 4.2115257e-08 1.5857384e-07 -390.25319 0 576500 -390.25319 -390.25319 -2.1391373e-08 -1.3071957e-08 -2.9356913e-08 -2.1745251e-08 -390.25319 0 576548 -390.25319 -390.25319 2.8834707e-09 4.5927373e-10 3.1423932e-09 5.0487451e-09 -390.25319 0 Loop time of 0.763745 on 1 procs for 902 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.253137677 -390.253193877 -390.253193877 Force two-norm initial, final = 0.120783 7.42974e-12 Force max component initial, final = 0.0969599 6.01753e-12 Final line search alpha, max atom move = 1 6.01753e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67349 | 0.67349 | 0.67349 | 0.0 | 88.18 Neigh | 0.0076141 | 0.0076141 | 0.0076141 | 0.0 | 1.00 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 2.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.11 Other | | 0.06066 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 576548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576548 -390.27355 -390.27355 26.296888 50.234888 -2.5910138 31.246789 -390.27355 0 576600 -390.27363 -390.27363 0.47196784 1.2453068 -1.009773 1.1803698 -390.27363 0 576700 -390.27363 -390.27363 0.15756136 0.57327042 -0.05705143 -0.043534912 -390.27363 0 576800 -390.27363 -390.27363 0.13417985 0.090884463 -0.0086313779 0.32028646 -390.27363 0 576900 -390.27363 -390.27363 0.015938913 -0.11607576 0.016935648 0.14695685 -390.27363 0 577000 -390.27363 -390.27363 0.0017675497 0.0020890461 0.001621393 0.0015922102 -390.27363 0 577100 -390.27363 -390.27363 1.6426249e-05 3.4338866e-05 -3.6834314e-06 1.8623312e-05 -390.27363 0 577200 -390.27363 -390.27363 1.1986939e-06 -3.6781183e-07 5.7276213e-06 -1.7637277e-06 -390.27363 0 577300 -390.27363 -390.27363 5.1902908e-09 -3.2695133e-08 4.4379137e-08 3.8868679e-09 -390.27363 0 577400 -390.27363 -390.27363 -2.9716599e-10 2.8639704e-09 -6.5673025e-09 2.8118341e-09 -390.27363 0 577500 -390.27363 -390.27363 -8.5077277e-10 1.6087671e-10 1.0069319e-08 -1.2782514e-08 -390.27363 0 577529 -390.27363 -390.27363 -1.629487e-09 -9.9836727e-10 -2.3894478e-09 -1.500646e-09 -390.27363 0 Loop time of 0.833821 on 1 procs for 981 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.273551718 -390.273632271 -390.273632271 Force two-norm initial, final = 0.0783677 4.13122e-12 Force max component initial, final = 0.0598782 2.8483e-12 Final line search alpha, max atom move = 1 2.8483e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74188 | 0.74188 | 0.74188 | 0.0 | 88.97 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.09 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 2.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.11 Other | | 0.06749 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 577529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577529 -390.29415 -390.29415 11.605436 42.591539 14.72231 -22.497541 -390.29415 0 577600 -390.2943 -390.2943 0.8239819 2.725926 0.71584951 -0.96982983 -390.2943 0 577700 -390.2943 -390.2943 0.038660784 0.12460725 -0.6720277 0.66340281 -390.2943 0 577800 -390.2943 -390.2943 -0.34424549 -0.084682107 -0.26915485 -0.67889952 -390.2943 0 577900 -390.2943 -390.2943 -0.10002078 0.028504801 -0.049531349 -0.27903579 -390.2943 0 578000 -390.2943 -390.2943 -0.047216161 0.0027345068 -0.074449844 -0.069933145 -390.2943 0 578100 -390.2943 -390.2943 -0.019130806 -0.0044907502 -0.014853921 -0.038047746 -390.2943 0 578200 -390.2943 -390.2943 -0.0018047331 -0.0019378477 -0.00052726902 -0.0029490827 -390.2943 0 578300 -390.2943 -390.2943 0.00049306481 0.000295715 0.00051933117 0.00066414827 -390.2943 0 578400 -390.2943 -390.2943 9.6888641e-08 2.226361e-07 4.8198431e-07 -4.1395449e-07 -390.2943 0 578500 -390.2943 -390.2943 -1.5127401e-09 -2.0167659e-09 -6.0249301e-09 3.5034758e-09 -390.2943 0 578552 -390.2943 -390.2943 2.1081571e-10 -2.1278357e-09 3.1742608e-09 -4.1397805e-10 -390.2943 0 Loop time of 1.08851 on 1 procs for 1023 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294150978 -390.294298988 -390.294298988 Force two-norm initial, final = 0.0741242 5.41412e-12 Force max component initial, final = 0.0507686 3.78367e-12 Final line search alpha, max atom move = 1 3.78367e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96976 | 0.96976 | 0.96976 | 0.0 | 89.09 Neigh | 0.0065417 | 0.0065417 | 0.0065417 | 0.0 | 0.60 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.29 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.09 Other | | 0.08608 | | | 7.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 578552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578552 -390.31114 -390.31114 -25.0366 9.012639 29.125834 -113.24827 -390.31114 0 578600 -390.31156 -390.31156 -1.4284317 -3.9420027 -1.5116202 1.1683278 -390.31156 0 578700 -390.31157 -390.31157 0.088446728 -0.7951502 0.085849684 0.9746407 -390.31157 0 578800 -390.31157 -390.31157 -0.0093646562 0.007426532 -0.054702648 0.019182148 -390.31157 0 578900 -390.31157 -390.31157 -0.0022459876 0.0073866674 -0.023859632 0.0097350021 -390.31157 0 579000 -390.31157 -390.31157 9.932705e-05 0.0001534526 8.9616021e-05 5.4912531e-05 -390.31157 0 579100 -390.31157 -390.31157 7.9292073e-06 3.2778875e-05 4.3017295e-07 -9.4214261e-06 -390.31157 0 579200 -390.31157 -390.31157 3.8541121e-07 5.6126378e-07 7.0392529e-07 -1.0895545e-07 -390.31157 0 579300 -390.31157 -390.31157 4.4406981e-10 -1.2984039e-08 7.4891239e-09 6.8271244e-09 -390.31157 0 579310 -390.31157 -390.31157 -1.8824351e-08 -3.2121502e-08 -2.0517228e-08 -3.8343234e-09 -390.31157 0 Loop time of 0.746819 on 1 procs for 758 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311138477 -390.311569235 -390.311569235 Force two-norm initial, final = 0.153719 4.72854e-11 Force max component initial, final = 0.13499 3.82849e-11 Final line search alpha, max atom move = 1 3.82849e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63652 | 0.63652 | 0.63652 | 0.0 | 85.23 Neigh | 0.017276 | 0.017276 | 0.017276 | 0.0 | 2.31 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 2.53 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.0732 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 579310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579310 -390.32481 -390.32481 -128.50487 -85.793219 10.88394 -310.60534 -390.32481 0 579400 -390.32705 -390.32705 0.70833522 -0.46562705 -1.4449183 4.0355511 -390.32705 0 579500 -390.32708 -390.32708 -0.53435731 -1.2254662 -1.5815649 1.2039592 -390.32708 0 579600 -390.32708 -390.32708 -0.09923516 -0.081837051 -0.1206123 -0.095256124 -390.32708 0 579700 -390.32708 -390.32708 -0.037502663 -0.091580584 0.023240243 -0.044167648 -390.32708 0 579800 -390.32708 -390.32708 -0.10318853 -0.05419337 -0.12719995 -0.12817227 -390.32708 0 579900 -390.32708 -390.32708 -0.03290605 -0.0079686729 -0.068271764 -0.022477712 -390.32708 0 580000 -390.32708 -390.32708 -0.019034056 -0.0091591655 -0.022066181 -0.025876821 -390.32708 0 580100 -390.32708 -390.32708 0.00082283368 0.00063174127 0.0017285621 0.00010819768 -390.32708 0 580200 -390.32708 -390.32708 0.00011295427 0.00021594048 6.4529664e-05 5.8392661e-05 -390.32708 0 580300 -390.32708 -390.32708 2.5722487e-05 3.6439379e-06 7.1328846e-05 2.1946766e-06 -390.32708 0 580400 -390.32708 -390.32708 -1.6804467e-07 -1.5547671e-07 -1.5617139e-07 -1.9248592e-07 -390.32708 0 580500 -390.32708 -390.32708 1.9057588e-10 -5.5989685e-11 1.440899e-09 -8.131817e-10 -390.32708 0 580544 -390.32708 -390.32708 1.4103753e-09 7.9129909e-10 1.1974838e-09 2.2423431e-09 -390.32708 0 Loop time of 1.48655 on 1 procs for 1234 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32480834 -390.327082171 -390.327082171 Force two-norm initial, final = 0.402174 4.36514e-12 Force max component initial, final = 0.370208 2.67277e-12 Final line search alpha, max atom move = 1 2.67277e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.279 | 1.279 | 1.279 | 0.0 | 86.04 Neigh | 0.053574 | 0.053574 | 0.053574 | 0.0 | 3.60 Comm | 0.031632 | 0.031632 | 0.031632 | 0.0 | 2.13 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0012364 | 0.0012364 | 0.0012364 | 0.0 | 0.08 Other | | 0.1209 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 68 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 : 580544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580544 -390.34688 -390.34688 -313.79107 -231.85862 -51.12737 -658.38722 -390.34688 0 580600 -390.35626 -390.35626 -9.4604676 -7.7259556 -10.531987 -10.12346 -390.35626 0 580700 -390.35708 -390.35708 15.858614 17.654961 17.212339 12.708542 -390.35708 0 580800 -390.35711 -390.35711 0.61211123 1.2033401 0.10690515 0.52608844 -390.35711 0 580900 -390.35711 -390.35711 0.455943 0.57396297 0.35263572 0.44123031 -390.35711 0 581000 -390.35711 -390.35711 -0.37564896 -0.36750308 -0.075927195 -0.68351662 -390.35711 0 581100 -390.35711 -390.35711 -0.098547141 -0.10738689 -0.13458702 -0.053667516 -390.35711 0 581200 -390.35711 -390.35711 -0.0052922519 -0.02646475 -0.010825707 0.021413702 -390.35711 0 581300 -390.35711 -390.35711 -0.0039606807 -0.0080129328 -0.0064589576 0.0025898483 -390.35711 0 581400 -390.35711 -390.35711 2.2294166e-06 1.0536346e-05 -6.4768763e-06 2.6287804e-06 -390.35711 0 581500 -390.35711 -390.35711 -3.4767706e-07 -4.3328649e-07 -4.4563174e-07 -1.6411295e-07 -390.35711 0 581600 -390.35711 -390.35711 1.8384874e-08 -1.3774608e-08 1.2242915e-08 5.6686314e-08 -390.35711 0 581648 -390.35711 -390.35711 -3.9791358e-09 -4.1346049e-09 -2.5579573e-09 -5.244845e-09 -390.35711 0 Loop time of 1.14996 on 1 procs for 1104 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3468804 -390.357109458 -390.357109458 Force two-norm initial, final = 0.863611 1.06687e-11 Force max component initial, final = 0.784454 6.24936e-12 Final line search alpha, max atom move = 1 6.24936e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98528 | 0.98528 | 0.98528 | 0.0 | 85.68 Neigh | 0.043721 | 0.043721 | 0.043721 | 0.0 | 3.80 Comm | 0.028117 | 0.028117 | 0.028117 | 0.0 | 2.45 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.10 Other | | 0.09156 | | | 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581648 -390.39804 -390.39804 -318.11031 -163.40775 -113.61508 -677.3081 -390.39804 0 581700 -390.40529 -390.40529 36.361981 79.725748 4.661332 24.698863 -390.40529 0 581800 -390.40571 -390.40571 -1.1008998 -1.627852 -3.1877931 1.5129457 -390.40571 0 581900 -390.40572 -390.40572 2.0525318 0.85246793 4.2255466 1.0795809 -390.40572 0 582000 -390.40572 -390.40572 0.20407582 -1.5293148 -0.28357784 2.4251201 -390.40572 0 582100 -390.40572 -390.40572 -0.018787597 -0.030912683 -0.020486771 -0.0049633386 -390.40572 0 582135 -390.40572 -390.40572 -0.0069906133 0.00036821704 -0.020802921 -0.00053713563 -390.40572 0 Loop time of 0.646555 on 1 procs for 487 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398043167 -390.405718023 -390.405718023 Force two-norm initial, final = 0.870764 3.04723e-05 Force max component initial, final = 0.806308 2.47489e-05 Final line search alpha, max atom move = 1 2.47489e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52317 | 0.52317 | 0.52317 | 0.0 | 80.92 Neigh | 0.055675 | 0.055675 | 0.055675 | 0.0 | 8.61 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 2.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.05197 | | | 8.04 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 104 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 : 582135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582135 -390.45094 -390.45094 -218.39819 -25.523157 -130.45999 -499.21141 -390.45094 0 582200 -390.45427 -390.45427 10.131365 13.627187 4.8148494 11.952059 -390.45427 0 582300 -390.45435 -390.45435 0.99378811 0.68261488 1.4435348 0.85521463 -390.45435 0 582400 -390.45435 -390.45435 0.5868459 0.74211924 0.60792653 0.41049194 -390.45435 0 582500 -390.45436 -390.45436 3.2144754 0.98493197 5.6964653 2.9620288 -390.45436 0 582600 -390.45436 -390.45436 -0.19051948 -0.068557354 -0.25820856 -0.24479252 -390.45436 0 582700 -390.45436 -390.45436 -0.099857642 -0.056664003 -0.050102885 -0.19280604 -390.45436 0 582800 -390.45436 -390.45436 -0.014617681 -0.013054056 -0.017193366 -0.01360562 -390.45436 0 582900 -390.45436 -390.45436 0.006981162 0.053025276 -0.022836707 -0.0092450833 -390.45436 0 583000 -390.45436 -390.45436 0.0011184839 -0.00015174112 0.0022867515 0.0012204413 -390.45436 0 583100 -390.45436 -390.45436 0.00062479075 0.0010356711 0.00028603148 0.00055266965 -390.45436 0 583200 -390.45436 -390.45436 6.4769227e-06 5.733882e-06 6.8880166e-06 6.8088695e-06 -390.45436 0 583222 -390.45436 -390.45436 5.0489697e-06 5.1960167e-06 4.8334412e-06 5.1174513e-06 -390.45436 0 Loop time of 1.22668 on 1 procs for 1087 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450937865 -390.454355561 -390.454355561 Force two-norm initial, final = 0.637123 1.51868e-08 Force max component initial, final = 0.593915 6.17834e-09 Final line search alpha, max atom move = 1 6.17834e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 87.53 Neigh | 0.020222 | 0.020222 | 0.020222 | 0.0 | 1.65 Comm | 0.043705 | 0.043705 | 0.043705 | 0.0 | 3.56 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.09 Other | | 0.08771 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 48 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 : 583222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583222 -390.49027 -390.49027 -162.42106 -25.158258 -112.62347 -349.48146 -390.49027 0 583300 -390.49181 -390.49181 -6.0040681 -7.0127942 -21.250191 10.250781 -390.49181 0 583400 -390.49184 -390.49184 1.2373533 3.3198088 -0.0051019661 0.39735315 -390.49184 0 583500 -390.49184 -390.49184 -0.067289733 0.084436355 -0.081426754 -0.2048788 -390.49184 0 583600 -390.49184 -390.49184 -0.011732896 -0.045425692 -0.024602028 0.034829033 -390.49184 0 583700 -390.49184 -390.49184 -0.021452437 -0.0057228122 -0.061316381 0.0026818828 -390.49184 0 583769 -390.49184 -390.49184 0.0033785819 0.0099428224 -0.0080440549 0.0082369781 -390.49184 0 Loop time of 0.691173 on 1 procs for 547 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490273445 -390.491839294 -390.491839294 Force two-norm initial, final = 0.453305 1.84836e-05 Force max component initial, final = 0.415631 1.18204e-05 Final line search alpha, max atom move = 1 1.18204e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59276 | 0.59276 | 0.59276 | 0.0 | 85.76 Neigh | 0.034788 | 0.034788 | 0.034788 | 0.0 | 5.03 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 2.38 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.0465 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 86 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 : 583769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583769 -390.51466 -390.51466 -98.401262 -32.307337 -67.071615 -195.82483 -390.51466 0 583800 -390.51508 -390.51508 -20.324915 -36.249033 -6.3494843 -18.376229 -390.51508 0 583900 -390.51511 -390.51511 0.14845257 0.36585772 -0.013064181 0.092564176 -390.51511 0 584000 -390.51511 -390.51511 0.29571625 0.47113895 0.06716292 0.34884689 -390.51511 0 584100 -390.51511 -390.51511 0.1895923 0.085735494 0.23965624 0.24338517 -390.51511 0 584200 -390.51511 -390.51511 0.010774535 0.03202182 0.011485879 -0.011184093 -390.51511 0 584300 -390.51511 -390.51511 0.040268701 0.046111375 0.023641886 0.051052841 -390.51511 0 584400 -390.51511 -390.51511 -0.0042525059 -0.0087485768 -0.010039815 0.0060308736 -390.51511 0 584500 -390.51511 -390.51511 0.016353911 0.017044752 0.014027972 0.017989008 -390.51511 0 584595 -390.51511 -390.51511 -1.5089908e-06 1.5135461e-06 -5.3142584e-06 -7.2626003e-07 -390.51511 0 Loop time of 1.64211 on 1 procs for 826 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514655422 -390.51511002 -390.51511002 Force two-norm initial, final = 0.257231 5.10314e-08 Force max component initial, final = 0.232833 1.12237e-08 Final line search alpha, max atom move = 1 1.12237e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 86.27 Neigh | 0.041728 | 0.041728 | 0.041728 | 0.0 | 2.54 Comm | 0.042298 | 0.042298 | 0.042298 | 0.0 | 2.58 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1403 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 30 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 : 584595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584595 -390.52333 -390.52333 -11.984999 0.87535429 -13.534709 -23.295642 -390.52333 0 584600 -390.52333 -390.52333 -2.5763312 6.0574128 -10.250512 -3.5358937 -390.52333 0 584700 -390.52333 -390.52333 -0.77583296 -0.32312077 -0.34293887 -1.6614392 -390.52333 0 584800 -390.52333 -390.52333 -0.13384408 -0.22997848 0.099737156 -0.27129093 -390.52333 0 584900 -390.52333 -390.52333 -0.021730638 0.00034884433 -0.087219394 0.021678635 -390.52333 0 585000 -390.52333 -390.52333 0.0014478492 0.00097193563 -0.0023993879 0.0057709998 -390.52333 0 585100 -390.52333 -390.52333 0.00040891668 0.00032646849 0.00041985972 0.00048042183 -390.52333 0 585200 -390.52333 -390.52333 3.1630691e-05 2.3348614e-05 6.5281585e-05 6.261874e-06 -390.52333 0 585300 -390.52333 -390.52333 -3.4438266e-07 1.5169818e-06 5.1232683e-08 -2.6013625e-06 -390.52333 0 585400 -390.52333 -390.52333 -1.6703563e-07 -1.9130595e-07 -1.0838928e-07 -2.0141165e-07 -390.52333 0 585496 -390.52333 -390.52333 3.7196239e-10 -2.8919026e-09 -8.5722461e-10 4.8650144e-09 -390.52333 0 Loop time of 1.01108 on 1 procs for 901 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523332156 -390.523334539 -390.523334539 Force two-norm initial, final = 0.0321551 7.42248e-12 Force max component initial, final = 0.0276943 5.78364e-12 Final line search alpha, max atom move = 1 5.78364e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89145 | 0.89145 | 0.89145 | 0.0 | 88.17 Neigh | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.23 Comm | 0.031824 | 0.031824 | 0.031824 | 0.0 | 3.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.09 Other | | 0.08441 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 585496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585496 -390.51532 -390.51532 82.765361 46.226902 42.953942 159.11524 -390.51532 0 585500 -390.51543 -390.51543 -42.935178 -130.96785 -148.23964 150.40196 -390.51543 0 585600 -390.51573 -390.51573 0.26482938 0.63475031 0.31056824 -0.1508304 -390.51573 0 585700 -390.51573 -390.51573 0.18837144 0.37057092 0.28960801 -0.095064614 -390.51573 0 585800 -390.51573 -390.51573 0.03832421 -0.12981392 0.089701056 0.1550855 -390.51573 0 585900 -390.51573 -390.51573 -0.13335539 -0.063639876 -0.16498925 -0.17143703 -390.51573 0 586000 -390.51573 -390.51573 -0.0067222907 -0.0062054547 -0.0065240669 -0.0074373505 -390.51573 0 586100 -390.51573 -390.51573 -0.01180979 -0.0144272 -0.0019714198 -0.019030749 -390.51573 0 586200 -390.51573 -390.51573 -0.00081523677 -0.0019480459 -0.001789206 0.0012915415 -390.51573 0 586300 -390.51573 -390.51573 2.1670072e-05 3.8410756e-05 1.5782769e-05 1.0816693e-05 -390.51573 0 586400 -390.51573 -390.51573 1.3623586e-07 1.88272e-06 -1.7144983e-06 2.404859e-07 -390.51573 0 586500 -390.51573 -390.51573 3.5248609e-09 2.1365855e-08 -6.2503766e-09 -4.5408956e-09 -390.51573 0 586528 -390.51573 -390.51573 -5.6614071e-09 -1.4745667e-09 -2.5770994e-09 -1.2932555e-08 -390.51573 0 Loop time of 1.18373 on 1 procs for 1032 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515320186 -390.515727082 -390.515727082 Force two-norm initial, final = 0.21498 1.66628e-11 Force max component initial, final = 0.189156 1.53744e-11 Final line search alpha, max atom move = 1 1.53744e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 86.99 Neigh | 0.017806 | 0.017806 | 0.017806 | 0.0 | 1.50 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 2.17 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.09 Other | | 0.1092 | | | 9.23 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 586528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586528 -390.49048 -390.49048 149.3031 36.907002 84.829062 326.17325 -390.49048 0 586600 -390.49196 -390.49196 -2.5269302 5.7750125 -11.367734 -1.9880692 -390.49196 0 586700 -390.49197 -390.49197 -0.054401872 -0.22069766 0.079514126 -0.022022083 -390.49197 0 586800 -390.49197 -390.49197 -0.020937423 -0.042357649 0.050757765 -0.071212385 -390.49197 0 586900 -390.49197 -390.49197 -0.060230661 -0.11684651 -0.011928944 -0.051916529 -390.49197 0 587000 -390.49197 -390.49197 -0.0027497093 -0.0012853047 -0.005609451 -0.0013543721 -390.49197 0 587100 -390.49197 -390.49197 -0.00019412334 -0.0010933995 0.0010158786 -0.00050484914 -390.49197 0 587185 -390.49197 -390.49197 1.0596105e-05 1.4805111e-05 8.7093027e-06 8.2739013e-06 -390.49197 0 Loop time of 0.679374 on 1 procs for 657 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490478254 -390.491973422 -390.491973422 Force two-norm initial, final = 0.424296 4.91935e-08 Force max component initial, final = 0.387796 1.76071e-08 Final line search alpha, max atom move = 1 1.76071e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57864 | 0.57864 | 0.57864 | 0.0 | 85.17 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 3.29 Comm | 0.027298 | 0.027298 | 0.027298 | 0.0 | 4.02 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.09 Other | | 0.05031 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 587185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587185 -390.45104 -390.45104 200.67158 10.886412 104.91632 486.21202 -390.45104 0 587200 -390.4538 -390.4538 -147.3804 -156.03566 -183.44974 -102.65579 -390.4538 0 587300 -390.45419 -390.45419 1.6737723 -1.090587 3.2363016 2.8756023 -390.45419 0 587400 -390.4542 -390.4542 0.52806202 0.95975256 -0.056251825 0.68068531 -390.4542 0 587500 -390.4542 -390.4542 0.63729089 0.55969778 1.4193917 -0.067216848 -390.4542 0 587600 -390.4542 -390.4542 0.059761459 0.22779776 -0.01139334 -0.037120042 -390.4542 0 587700 -390.4542 -390.4542 0.063401161 0.03716508 -0.035849655 0.18888806 -390.4542 0 587800 -390.4542 -390.4542 0.021471384 0.00030111656 0.041920827 0.022192207 -390.4542 0 587803 -390.4542 -390.4542 -0.014265699 -0.0057428922 -0.018739298 -0.018314906 -390.4542 0 Loop time of 0.58886 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451037793 -390.454201063 -390.454201063 Force two-norm initial, final = 0.620955 3.40129e-05 Force max component initial, final = 0.578177 2.22877e-05 Final line search alpha, max atom move = 1 2.22877e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49098 | 0.49098 | 0.49098 | 0.0 | 83.38 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 5.25 Comm | 0.01725 | 0.01725 | 0.01725 | 0.0 | 2.93 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.11 Other | | 0.04893 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 72 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 : 587803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587803 -390.40451 -390.40451 295.14461 93.849092 117.57262 674.01211 -390.40451 0 587900 -390.41079 -390.41079 6.237121 8.0191145 4.3573838 6.3348647 -390.41079 0 588000 -390.41083 -390.41083 -1.6377884 -2.2008074 -0.77932159 -1.9332362 -390.41083 0 588100 -390.41083 -390.41083 0.76721843 0.89747758 0.10939873 1.294779 -390.41083 0 588200 -390.41083 -390.41083 -0.01045162 0.073209538 -0.14508203 0.04051763 -390.41083 0 588300 -390.41083 -390.41083 -0.010702482 0.0081272778 -0.011783645 -0.028451078 -390.41083 0 588400 -390.41083 -390.41083 -0.034608559 -0.038904691 -0.10264576 0.037724777 -390.41083 0 588500 -390.41083 -390.41083 -0.017729958 -0.010396749 -0.037799837 -0.0049932877 -390.41083 0 588600 -390.41083 -390.41083 -0.0078667922 -0.0085600575 -0.0071620986 -0.0078782205 -390.41083 0 588700 -390.41083 -390.41083 -0.00087315724 -0.00093522511 -0.0011240425 -0.00056020409 -390.41083 0 588800 -390.41083 -390.41083 0.00014983197 0.00010023582 4.867152e-05 0.00030058856 -390.41083 0 588900 -390.41083 -390.41083 3.1886181e-05 2.7230071e-05 3.5467838e-05 3.2960633e-05 -390.41083 0 589000 -390.41083 -390.41083 9.4420856e-10 3.8981091e-10 -9.1393442e-10 3.3567492e-09 -390.41083 0 589008 -390.41083 -390.41083 -7.7980459e-08 -8.5223186e-08 -6.6034054e-08 -8.2684138e-08 -390.41083 0 Loop time of 1.68727 on 1 procs for 1205 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404507674 -390.410833665 -390.410833665 Force two-norm initial, final = 0.859277 1.61812e-10 Force max component initial, final = 0.8017 1.0142e-10 Final line search alpha, max atom move = 1 1.0142e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4358 | 1.4358 | 1.4358 | 0.0 | 85.09 Neigh | 0.04112 | 0.04112 | 0.04112 | 0.0 | 2.44 Comm | 0.047395 | 0.047395 | 0.047395 | 0.0 | 2.81 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.07 Other | | 0.1615 | | | 9.57 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 104 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589008 -390.37798 -390.37798 60.17835 23.876592 -65.181886 221.84034 -390.37798 0 589100 -390.37858 -390.37858 -4.6688291 -3.9432008 -5.3013759 -4.7619105 -390.37858 0 589200 -390.37858 -390.37858 -0.14507361 -0.28853807 -0.0083285721 -0.1383542 -390.37858 0 589293 -390.37858 -390.37858 0.087421621 0.10987409 0.099684063 0.052706716 -390.37858 0 Loop time of 0.310258 on 1 procs for 285 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 = -390.377979756 -390.378579153 -390.378579153 Force two-norm initial, final = 0.284612 0.000188991 Force max component initial, final = 0.263979 0.000130758 Final line search alpha, max atom move = 1 0.000130758 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2518 | 0.2518 | 0.2518 | 0.0 | 81.16 Neigh | 0.022685 | 0.022685 | 0.022685 | 0.0 | 7.31 Comm | 0.0094016 | 0.0094016 | 0.0094016 | 0.0 | 3.03 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.11 Other | | 0.02599 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 589293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589293 -390.33746 -390.33746 379.7607 228.25092 106.68892 804.34224 -390.33746 0 589300 -390.34431 -390.34431 -52.674271 -51.405662 -61.756111 -44.86104 -390.34431 0 589400 -390.34699 -390.34699 -8.1347995 12.779144 -22.437133 -14.746409 -390.34699 0 589500 -390.34702 -390.34702 3.1663591 3.3384018 1.3423272 4.8183483 -390.34702 0 589600 -390.34703 -390.34703 0.24118721 0.33407646 -0.053472504 0.44295766 -390.34703 0 589700 -390.34703 -390.34703 0.050029735 -0.3750308 -0.15099867 0.67611867 -390.34703 0 589800 -390.34703 -390.34703 -0.19487391 -0.23879538 -0.12132478 -0.22450157 -390.34703 0 589900 -390.34703 -390.34703 -0.068657109 -0.033526026 -0.14703531 -0.025409996 -390.34703 0 590000 -390.34703 -390.34703 -0.29957333 -0.41249191 -0.2112442 -0.27498388 -390.34703 0 590100 -390.34703 -390.34703 0.066043199 0.042156488 0.062685731 0.093287377 -390.34703 0 590200 -390.34703 -390.34703 0.00063412024 -0.0010911406 0.0003569474 0.0026365539 -390.34703 0 590300 -390.34703 -390.34703 6.1060315e-05 -7.9176265e-05 0.00013345522 0.00012890199 -390.34703 0 590400 -390.34703 -390.34703 -3.6871557e-07 -5.7976708e-07 -9.7968744e-07 4.5330782e-07 -390.34703 0 590500 -390.34703 -390.34703 7.7981728e-09 -1.7301471e-08 2.3620919e-08 1.7075071e-08 -390.34703 0 590513 -390.34703 -390.34703 -2.5980665e-09 -3.274426e-09 -1.7025233e-09 -2.8172502e-09 -390.34703 0 Loop time of 2.02489 on 1 procs for 1220 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337458601 -390.347025802 -390.347025802 Force two-norm initial, final = 1.0459 5.88716e-12 Force max component initial, final = 0.957231 3.89883e-12 Final line search alpha, max atom move = 1 3.89883e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 87.02 Neigh | 0.044527 | 0.044527 | 0.044527 | 0.0 | 2.20 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 1.78 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.07 Other | | 0.1805 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 91 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590513 -390.31862 -390.31862 232.81464 119.42244 78.475101 500.54639 -390.31862 0 590600 -390.322 -390.322 6.6269285 1.9780509 6.8549599 11.047775 -390.322 0 590700 -390.32201 -390.32201 -0.54894595 -0.55227725 -0.83925521 -0.25530539 -390.32201 0 590800 -390.32201 -390.32201 -0.28583181 -0.22178141 -0.32287067 -0.31284333 -390.32201 0 590900 -390.32201 -390.32201 0.39313049 0.31218922 -0.55441671 1.4216189 -390.32201 0 591000 -390.32201 -390.32201 0.071039151 -0.065208238 0.16394757 0.11437812 -390.32201 0 591100 -390.32201 -390.32201 0.0029622783 0.0048261472 0.002443245 0.0016174428 -390.32201 0 591200 -390.32201 -390.32201 0.00021891317 0.00055185555 -0.00014436483 0.00024924879 -390.32201 0 591300 -390.32201 -390.32201 8.2249442e-06 1.0473054e-05 1.1062542e-05 3.1392362e-06 -390.32201 0 591400 -390.32201 -390.32201 -2.8996469e-08 4.1893773e-09 5.8232473e-08 -1.4941126e-07 -390.32201 0 591500 -390.32201 -390.32201 -1.1396424e-09 -9.7194289e-10 -2.439165e-10 -2.2030679e-09 -390.32201 0 591510 -390.32201 -390.32201 -3.5917238e-09 4.1968162e-09 -3.2031878e-09 -1.17688e-08 -390.32201 0 Loop time of 0.984096 on 1 procs for 997 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 = -390.318623613 -390.322013627 -390.322013627 Force two-norm initial, final = 0.64773 1.55901e-11 Force max component initial, final = 0.596044 1.40143e-11 Final line search alpha, max atom move = 1 1.40143e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83482 | 0.83482 | 0.83482 | 0.0 | 84.83 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 3.81 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 2.80 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.08302 | | | 8.44 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 89 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591510 -390.29082 -390.29082 151.33648 31.377476 71.852476 350.77948 -390.29082 0 591600 -390.29237 -390.29237 0.99334595 0.69528424 1.0974829 1.1872708 -390.29237 0 591700 -390.29237 -390.29237 0.40511173 -0.041111985 0.65679459 0.59965259 -390.29237 0 591800 -390.29238 -390.29238 0.2231879 -0.16433817 0.50013028 0.33377159 -390.29238 0 591900 -390.29238 -390.29238 -0.025319751 0.094489268 -0.10508571 -0.065362814 -390.29238 0 592000 -390.29238 -390.29238 -0.0048036385 -0.00322391 -0.0003505919 -0.010836414 -390.29238 0 592100 -390.29238 -390.29238 -0.0017384243 -0.00082918281 -0.0014062486 -0.0029798416 -390.29238 0 592154 -390.29238 -390.29238 -0.00032709427 -0.00055296005 -0.00026648603 -0.00016183672 -390.29238 0 Loop time of 0.808105 on 1 procs for 644 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290819715 -390.29237505 -390.29237505 Force two-norm initial, final = 0.446637 8.67243e-07 Force max component initial, final = 0.417835 6.58833e-07 Final line search alpha, max atom move = 1 6.58833e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67164 | 0.67164 | 0.67164 | 0.0 | 83.11 Neigh | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.80 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 2.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.08 Other | | 0.09522 | | | 11.78 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 53 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 : 592154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592154 -390.25671 -390.25671 140.98566 21.546455 75.621394 325.78912 -390.25671 0 592200 -390.25786 -390.25786 -5.3894524 0.13840147 3.8854198 -20.192178 -390.25786 0 592300 -390.25792 -390.25792 -0.099689861 -0.0088019079 -0.1264024 -0.16386528 -390.25792 0 592400 -390.25792 -390.25792 0.15658217 0.20787089 0.26992362 -0.0080480109 -390.25792 0 592500 -390.25792 -390.25792 -0.17092665 -0.083943393 -0.22218066 -0.2066559 -390.25792 0 592600 -390.25792 -390.25792 -0.044323626 -0.11633622 0.051463898 -0.068098557 -390.25792 0 592700 -390.25792 -390.25792 0.0039976811 0.0028383738 0.0044028259 0.0047518436 -390.25792 0 592800 -390.25792 -390.25792 0.0027351405 0.0037753084 0.0015668452 0.002863268 -390.25792 0 592900 -390.25792 -390.25792 -2.4457181e-06 -6.7877997e-05 -8.7073979e-05 0.00014761482 -390.25792 0 593000 -390.25792 -390.25792 6.1224859e-09 6.2268527e-09 8.5782137e-09 3.5623914e-09 -390.25792 0 593040 -390.25792 -390.25792 6.3492001e-10 2.8165374e-08 -1.2043379e-08 -1.4217234e-08 -390.25792 0 Loop time of 1.06459 on 1 procs for 886 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.256705265 -390.257916764 -390.257916764 Force two-norm initial, final = 0.413564 4.26467e-11 Force max component initial, final = 0.388145 3.35642e-11 Final line search alpha, max atom move = 1 3.35642e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91551 | 0.91551 | 0.91551 | 0.0 | 86.00 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 3.97 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 2.94 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.07444 | | | 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: 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 = 68 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 : 593040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593040 -390.22164 -390.22164 143.16274 42.857347 73.348292 313.28259 -390.22164 0 593100 -390.22269 -390.22269 -1.5272545 -2.3793436 -1.8295295 -0.37289029 -390.22269 0 593200 -390.22271 -390.22271 2.7829775 -0.98911238 5.9204114 3.4176335 -390.22271 0 593300 -390.22271 -390.22271 0.31703616 0.16067811 0.17201933 0.61841104 -390.22271 0 593400 -390.22271 -390.22271 0.0046802049 0.013546041 -0.019102456 0.01959703 -390.22271 0 593500 -390.22271 -390.22271 -0.0026323194 0.0029761196 -0.0065963771 -0.0042767006 -390.22271 0 593600 -390.22271 -390.22271 -0.0007271848 -0.0022234362 0.0026233406 -0.0025814588 -390.22271 0 593700 -390.22271 -390.22271 -0.00024433333 -0.00032033149 4.4153632e-05 -0.00045682212 -390.22271 0 593800 -390.22271 -390.22271 -0.00047314756 -0.00041977663 -0.00050789402 -0.00049177203 -390.22271 0 593900 -390.22271 -390.22271 -9.2201206e-08 -3.7197827e-08 -6.8892243e-08 -1.7051355e-07 -390.22271 0 594000 -390.22271 -390.22271 -3.077035e-09 -3.1069106e-09 1.0874073e-09 -7.2116018e-09 -390.22271 0 594027 -390.22271 -390.22271 -1.319222e-09 -4.5629867e-10 -1.7412108e-09 -1.7601566e-09 -390.22271 0 Loop time of 1.19922 on 1 procs for 987 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.221636921 -390.222712758 -390.222712758 Force two-norm initial, final = 0.398559 3.21427e-12 Force max component initial, final = 0.373317 2.09747e-12 Final line search alpha, max atom move = 1 2.09747e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 84.15 Neigh | 0.04396 | 0.04396 | 0.04396 | 0.0 | 3.67 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 3.30 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.10 Other | | 0.1051 | | | 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: 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 = 50 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 : 594027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594027 -390.19132 -390.19132 146.11292 78.883211 63.221586 296.23397 -390.19132 0 594100 -390.1922 -390.1922 12.359546 28.194164 -5.2601649 14.144639 -390.1922 0 594200 -390.19222 -390.19222 0.18768268 0.24975739 0.1674995 0.14579115 -390.19222 0 594300 -390.19222 -390.19222 0.37247082 0.63032111 0.35633983 0.13075151 -390.19222 0 594400 -390.19222 -390.19222 0.095747737 0.12317848 0.094553195 0.069511534 -390.19222 0 594500 -390.19222 -390.19222 -0.16998638 -0.36004406 -0.17327007 0.023355008 -390.19222 0 594600 -390.19222 -390.19222 -0.031413576 -0.034563479 -0.028268797 -0.031408453 -390.19222 0 594700 -390.19222 -390.19222 -0.144078 -0.17974376 0.0055741596 -0.25806441 -390.19222 0 594800 -390.19222 -390.19222 -0.01401739 -0.035157387 -0.0065913617 -0.00030342245 -390.19222 0 594900 -390.19222 -390.19222 -0.0038216462 -0.0093226381 -0.0041058952 0.0019635947 -390.19222 0 595000 -390.19222 -390.19222 -0.0011209363 -0.00085144148 -0.00045232933 -0.002059038 -390.19222 0 595100 -390.19222 -390.19222 6.5977438e-05 2.2045107e-05 3.9036242e-05 0.00013685097 -390.19222 0 595200 -390.19222 -390.19222 1.0879888e-06 8.6021432e-07 1.3249709e-06 1.0787811e-06 -390.19222 0 595300 -390.19222 -390.19222 -7.798533e-08 -3.9316188e-08 -1.1293331e-07 -8.1706496e-08 -390.19222 0 595400 -390.19222 -390.19222 -5.1756996e-10 -9.0546297e-10 -5.5185293e-10 -9.5393981e-11 -390.19222 0 595410 -390.19222 -390.19222 2.5197466e-09 6.8184576e-09 4.9998643e-09 -4.2590821e-09 -390.19222 0 Loop time of 1.61169 on 1 procs for 1383 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.191316262 -390.192223713 -390.192223713 Force two-norm initial, final = 0.381821 1.14051e-11 Force max component initial, final = 0.353075 8.12807e-12 Final line search alpha, max atom move = 1 8.12807e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 88.02 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 1.36 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 2.76 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.09 Other | | 0.1249 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 49 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 : 595410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595410 -390.17068 -390.17068 135.34746 102.30502 42.938348 260.799 -390.17068 0 595500 -390.17126 -390.17126 1.7386623 -2.8990285 1.2166076 6.8984077 -390.17126 0 595600 -390.17128 -390.17128 -0.27579922 -0.084766463 -0.78699259 0.044361408 -390.17128 0 595700 -390.17128 -390.17128 -0.50138238 -0.37016772 -0.30942399 -0.82455543 -390.17128 0 595800 -390.17128 -390.17128 0.074398242 0.033304588 0.14690645 0.042983689 -390.17128 0 595900 -390.17128 -390.17128 0.063836938 -0.0079113543 0.14626357 0.053158601 -390.17128 0 596000 -390.17128 -390.17128 0.056515794 0.12841362 0.050793378 -0.0096596212 -390.17128 0 596100 -390.17128 -390.17128 0.031516196 0.0627531 0.029930628 0.0018648612 -390.17128 0 596200 -390.17128 -390.17128 -0.00024809614 -0.004868886 0.0033491247 0.0007754729 -390.17128 0 596300 -390.17128 -390.17128 -6.8488808e-06 9.2736823e-05 -6.0366232e-05 -5.2917234e-05 -390.17128 0 596400 -390.17128 -390.17128 -8.398851e-05 -0.00013628634 -1.0925227e-05 -0.00010475396 -390.17128 0 596500 -390.17128 -390.17128 1.188675e-07 2.6187228e-08 -1.1587044e-08 3.4200233e-07 -390.17128 0 596600 -390.17128 -390.17128 -3.5833608e-08 -5.2730763e-08 -2.7772605e-08 -2.6997456e-08 -390.17128 0 596647 -390.17128 -390.17128 1.267296e-09 5.4125146e-10 -1.0482207e-09 4.3088573e-09 -390.17128 0 Loop time of 1.15472 on 1 procs for 1237 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.170677036 -390.171281811 -390.171281811 Force two-norm initial, final = 0.342884 6.02271e-12 Force max component initial, final = 0.310913 5.13702e-12 Final line search alpha, max atom move = 1 5.13702e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 86.66 Neigh | 0.024072 | 0.024072 | 0.024072 | 0.0 | 2.08 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 2.72 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.11 Other | | 0.097 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 596647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596647 -390.16212 -390.16212 91.691615 80.306462 12.460723 182.30766 -390.16212 0 596700 -390.16232 -390.16232 -2.4645456 -2.4504908 -6.2819643 1.3388184 -390.16232 0 596800 -390.16233 -390.16233 0.092536193 0.28021156 -0.061015025 0.058412042 -390.16233 0 596900 -390.16233 -390.16233 -0.17405719 -0.083459092 -0.93999423 0.50128177 -390.16233 0 597000 -390.16233 -390.16233 0.27403217 -0.40241612 0.50693996 0.71757266 -390.16233 0 597100 -390.16233 -390.16233 -0.091796397 -0.088188784 -0.041585616 -0.14561479 -390.16233 0 597200 -390.16233 -390.16233 0.014048587 0.017022758 0.015113463 0.010009541 -390.16233 0 597300 -390.16233 -390.16233 0.0099911768 0.014693414 0.0095953273 0.0056847888 -390.16233 0 597400 -390.16233 -390.16233 -0.00062484865 0.001663086 -0.0011945068 -0.0023431251 -390.16233 0 597500 -390.16233 -390.16233 -0.00041507869 -0.00019897333 -0.00081081599 -0.00023544674 -390.16233 0 597600 -390.16233 -390.16233 -0.00028201864 -0.00031626739 -0.00020020776 -0.00032958078 -390.16233 0 597700 -390.16233 -390.16233 -5.5780502e-06 1.5338851e-05 -1.9399503e-05 -1.2673499e-05 -390.16233 0 597800 -390.16233 -390.16233 1.4839124e-08 3.5453553e-08 -4.3681893e-08 5.2745711e-08 -390.16233 0 597873 -390.16233 -390.16233 -1.5360496e-09 -7.0658225e-10 -1.187502e-09 -2.7140645e-09 -390.16233 0 Loop time of 1.33476 on 1 procs for 1226 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.162123625 -390.162330996 -390.162330996 Force two-norm initial, final = 0.239537 7.57755e-12 Force max component initial, final = 0.217387 3.23632e-12 Final line search alpha, max atom move = 1 3.23632e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1878 | 1.1878 | 1.1878 | 0.0 | 88.99 Neigh | 0.023426 | 0.023426 | 0.023426 | 0.0 | 1.76 Comm | 0.030483 | 0.030483 | 0.030483 | 0.0 | 2.28 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.09 Other | | 0.09155 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 597873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597873 -390.16532 -390.16532 24.840775 24.336828 -15.874862 66.060358 -390.16532 0 597900 -390.16535 -390.16535 2.2412289 3.7169125 0.49696193 2.5098124 -390.16535 0 598000 -390.16536 -390.16536 0.0059144641 0.095481299 -0.04089792 -0.036839987 -390.16536 0 598100 -390.16536 -390.16536 -0.018169523 0.027323765 -0.15369757 0.071865233 -390.16536 0 598200 -390.16536 -390.16536 -0.013131386 -0.0073485982 -0.031656015 -0.00038954462 -390.16536 0 598300 -390.16536 -390.16536 0.00097718903 -0.00086179713 -0.00087956155 0.0046729258 -390.16536 0 598400 -390.16536 -390.16536 0.0011827634 0.0013681122 -0.0025187446 0.0046989226 -390.16536 0 598500 -390.16536 -390.16536 0.00018781705 0.00014562487 0.00013503681 0.00028278948 -390.16536 0 598600 -390.16536 -390.16536 -7.3372972e-05 -2.7589028e-05 -3.9832642e-05 -0.00015269725 -390.16536 0 598700 -390.16536 -390.16536 -1.2295046e-09 -6.4199341e-09 -1.0917375e-08 1.3648795e-08 -390.16536 0 598782 -390.16536 -390.16536 1.2322428e-09 1.3505032e-09 1.2589344e-09 1.0872909e-09 -390.16536 0 Loop time of 0.820449 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.165322714 -390.16535596 -390.16535596 Force two-norm initial, final = 0.0881839 3.50789e-12 Force max component initial, final = 0.0787829 1.61061e-12 Final line search alpha, max atom move = 1 1.61061e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72275 | 0.72275 | 0.72275 | 0.0 | 88.09 Neigh | 0.0060303 | 0.0060303 | 0.0060303 | 0.0 | 0.74 Comm | 0.021604 | 0.021604 | 0.021604 | 0.0 | 2.63 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.03 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.11 Other | | 0.06893 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 598782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598782 -390.17881 -390.17881 -34.125954 -23.698897 -36.253702 -42.425264 -390.17881 0 598800 -390.17903 -390.17903 -1.1879493 3.2681805 -4.0993561 -2.7326722 -390.17903 0 598900 -390.17904 -390.17904 -0.66146517 -0.35996351 -0.09251273 -1.5319193 -390.17904 0 599000 -390.17904 -390.17904 0.34728037 0.53871673 0.26579104 0.23733335 -390.17904 0 599100 -390.17904 -390.17904 0.052710142 -0.082595766 -0.10595519 0.34668138 -390.17904 0 599116 -390.17904 -390.17904 -0.015299241 -0.068608895 -0.028445109 0.051156281 -390.17904 0 Loop time of 0.318215 on 1 procs for 334 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.178807125 -390.179037412 -390.179037412 Force two-norm initial, final = 0.0878095 0.000115414 Force max component initial, final = 0.0505971 8.18207e-05 Final line search alpha, max atom move = 1 8.18207e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26995 | 0.26995 | 0.26995 | 0.0 | 84.83 Neigh | 0.012725 | 0.012725 | 0.012725 | 0.0 | 4.00 Comm | 0.0088913 | 0.0088913 | 0.0088913 | 0.0 | 2.79 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.11 Other | | 0.02623 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 599116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599116 -390.20028 -390.20028 -67.191019 -36.100937 -42.569684 -122.90243 -390.20028 0 599200 -390.20083 -390.20083 -10.187301 -22.947055 -10.14581 2.5309615 -390.20083 0 599300 -390.20083 -390.20083 -0.2888642 -0.20115828 -0.581975 -0.083459313 -390.20083 0 599400 -390.20083 -390.20083 0.014098237 0.011182503 0.036265094 -0.005152887 -390.20083 0 599500 -390.20083 -390.20083 -0.0071388489 0.0098692116 0.0093330862 -0.040618845 -390.20083 0 599600 -390.20083 -390.20083 0.0015021378 0.0034276177 -0.0018188971 0.0028976929 -390.20083 0 599700 -390.20083 -390.20083 -0.0016076518 -0.001670801 -0.0017116076 -0.0014405466 -390.20083 0 599800 -390.20083 -390.20083 1.160142e-05 0.00014800599 2.0837677e-06 -0.00011528549 -390.20083 0 599900 -390.20083 -390.20083 -9.1185418e-08 -1.1822204e-06 5.3538564e-07 3.7327855e-07 -390.20083 0 600000 -390.20083 -390.20083 6.3827342e-10 5.0983837e-09 -8.4237987e-10 -2.3411835e-09 -390.20083 0 600100 -390.20083 -390.20083 -5.6773917e-10 -6.002724e-09 -1.3800111e-08 1.8099618e-08 -390.20083 0 600200 -390.20083 -390.20083 -7.5095692e-10 -1.1044087e-10 -8.8038115e-10 -1.2620487e-09 -390.20083 0 600246 -390.20083 -390.20083 1.6981456e-09 2.0543826e-09 2.9815626e-09 5.8491535e-11 -390.20083 0 Loop time of 1.28121 on 1 procs for 1130 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.200283849 -390.200832947 -390.200832947 Force two-norm initial, final = 0.176558 4.38778e-12 Force max component initial, final = 0.146563 3.55512e-12 Final line search alpha, max atom move = 1 3.55512e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1373 | 1.1373 | 1.1373 | 0.0 | 88.76 Neigh | 0.015469 | 0.015469 | 0.015469 | 0.0 | 1.21 Comm | 0.029334 | 0.029334 | 0.029334 | 0.0 | 2.29 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.04 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.09 Other | | 0.09752 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 600246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600246 -390.2262 -390.2262 -81.156332 -26.450303 -40.422637 -176.59606 -390.2262 0 600300 -390.22697 -390.22697 -1.4469327 0.78320023 -0.68658275 -4.4374155 -390.22697 0 600400 -390.22699 -390.22699 -0.58106388 -2.0569461 -0.2415317 0.55528621 -390.22699 0 600500 -390.22699 -390.22699 0.15349219 0.32292629 0.72963998 -0.59208971 -390.22699 0 600600 -390.22699 -390.22699 -0.022428502 -0.041679174 -0.035829819 0.010223488 -390.22699 0 600700 -390.22699 -390.22699 -0.0014293243 -0.0031963518 -0.00088170127 -0.00020991992 -390.22699 0 600800 -390.22699 -390.22699 0.00025350079 0.00039300259 -0.00029274068 0.00066024045 -390.22699 0 600900 -390.22699 -390.22699 1.5948251e-05 -2.7412571e-05 1.2715493e-05 6.2541832e-05 -390.22699 0 601000 -390.22699 -390.22699 1.0918958e-06 1.0937897e-06 1.0533596e-06 1.128538e-06 -390.22699 0 601100 -390.22699 -390.22699 -4.5961722e-09 -2.2055851e-09 -2.7167259e-08 1.5584327e-08 -390.22699 0 601122 -390.22699 -390.22699 -7.6618064e-09 7.9878401e-09 -2.7517024e-08 -3.4562357e-09 -390.22699 0 Loop time of 1.17349 on 1 procs for 876 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.226198712 -390.226989079 -390.226989079 Force two-norm initial, final = 0.234383 3.47719e-11 Force max component initial, final = 0.210565 3.28053e-11 Final line search alpha, max atom move = 1 3.28053e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99947 | 0.99947 | 0.99947 | 0.0 | 85.17 Neigh | 0.053044 | 0.053044 | 0.053044 | 0.0 | 4.52 Comm | 0.035457 | 0.035457 | 0.035457 | 0.0 | 3.02 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.09 Other | | 0.08432 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 601122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601122 -390.25263 -390.25263 -92.739985 -21.846797 -35.842149 -220.53101 -390.25263 0 601200 -390.25362 -390.25362 -2.9905815 -3.4990757 -2.4263814 -3.0462873 -390.25362 0 601300 -390.25363 -390.25363 0.89564037 0.36534023 0.91737095 1.4042099 -390.25363 0 601400 -390.25363 -390.25363 0.020553729 0.67192097 0.058935125 -0.66919491 -390.25363 0 601500 -390.25363 -390.25363 0.15480366 -0.05105375 0.23212114 0.28334359 -390.25363 0 601600 -390.25363 -390.25363 0.001918224 -0.0011918032 -0.0019117744 0.0088582496 -390.25363 0 601700 -390.25363 -390.25363 -0.0081707361 -0.0068816761 -0.0042230033 -0.013407529 -390.25363 0 601800 -390.25363 -390.25363 -0.0020701054 0.0016148807 -0.0030071965 -0.0048180004 -390.25363 0 601900 -390.25363 -390.25363 -3.5868734e-06 -1.8616607e-06 0.00011489772 -0.00012379668 -390.25363 0 601920 -390.25363 -390.25363 -3.9960764e-07 -1.11389e-06 -1.5211688e-06 1.4362358e-06 -390.25363 0 Loop time of 1.28337 on 1 procs for 798 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.252627068 -390.253631838 -390.253631838 Force two-norm initial, final = 0.283599 1.0522e-08 Force max component initial, final = 0.26291 2.34685e-09 Final line search alpha, max atom move = 1 2.34685e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 83.45 Neigh | 0.088486 | 0.088486 | 0.088486 | 0.0 | 6.89 Comm | 0.022978 | 0.022978 | 0.022978 | 0.0 | 1.79 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.0999 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 601920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601920 -390.27704 -390.27704 -127.77606 -55.87403 -35.549839 -291.90432 -390.27704 0 602000 -390.27858 -390.27858 2.5443221 12.038219 25.214072 -29.619324 -390.27858 0 602100 -390.27861 -390.27861 3.1889792 1.9987169 4.2898798 3.2783409 -390.27861 0 602200 -390.27861 -390.27861 -0.67006566 -0.72294091 -1.1384845 -0.14877157 -390.27861 0 602300 -390.27861 -390.27861 0.0075152087 -0.011607318 0.073282213 -0.039129269 -390.27861 0 602400 -390.27861 -390.27861 -0.044702759 -0.21521071 0.068841868 0.012260567 -390.27861 0 602500 -390.27861 -390.27861 -0.0038183161 -0.0046853401 -0.0033705295 -0.0033990786 -390.27861 0 602547 -390.27861 -390.27861 0.00026012198 -0.0010374164 0.0012982593 0.00051952307 -390.27861 0 Loop time of 0.735441 on 1 procs for 627 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277039241 -390.278608512 -390.278608512 Force two-norm initial, final = 0.373523 2.20874e-06 Force max component initial, final = 0.347937 1.54707e-06 Final line search alpha, max atom move = 1 1.54707e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64296 | 0.64296 | 0.64296 | 0.0 | 87.42 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 3.49 Comm | 0.016854 | 0.016854 | 0.016854 | 0.0 | 2.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.04917 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 602547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602547 -390.30107 -390.30107 -214.90324 -142.79695 -46.241005 -455.67175 -390.30107 0 602600 -390.30508 -390.30508 -13.33661 -1.4820327 -23.116166 -15.41163 -390.30508 0 602700 -390.30523 -390.30523 -0.62240766 -0.11840262 -1.0851719 -0.66364846 -390.30523 0 602800 -390.30523 -390.30523 -0.39285148 -0.14913105 -0.55852769 -0.47089571 -390.30523 0 602900 -390.30523 -390.30523 0.78301926 0.93704444 0.58914341 0.82286993 -390.30523 0 603000 -390.30523 -390.30523 0.0034229855 -0.0095918879 0.0028632133 0.016997631 -390.30523 0 603017 -390.30523 -390.30523 0.03132597 0.045283398 0.014246795 0.034447717 -390.30523 0 Loop time of 0.469858 on 1 procs for 470 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.301071155 -390.305230407 -390.305230407 Force two-norm initial, final = 0.593011 7.90209e-05 Force max component initial, final = 0.543003 5.3939e-05 Final line search alpha, max atom move = 1 5.3939e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37978 | 0.37978 | 0.37978 | 0.0 | 80.83 Neigh | 0.03814 | 0.03814 | 0.03814 | 0.0 | 8.12 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 2.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.10 Other | | 0.03732 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 84 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 : 603017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603017 -390.33863 -390.33863 -356.85122 -237.02994 -75.543631 -757.98009 -390.33863 0 603100 -390.35006 -390.35006 -69.008168 -28.077256 -92.427173 -86.520075 -390.35006 0 603200 -390.35027 -390.35027 -10.090863 0.31596506 -3.2481486 -27.340407 -390.35027 0 603300 -390.35029 -390.35029 0.298939 0.47526839 -0.073892428 0.49544104 -390.35029 0 603400 -390.35029 -390.35029 0.22988002 0.57043985 -0.052818544 0.17201876 -390.35029 0 603500 -390.35029 -390.35029 0.16296906 0.13449784 0.22426393 0.13014542 -390.35029 0 603600 -390.35029 -390.35029 0.28166704 0.6753669 0.089167858 0.080466364 -390.35029 0 603700 -390.35029 -390.35029 0.14990957 0.29897144 0.21428968 -0.063532402 -390.35029 0 603800 -390.35029 -390.35029 0.20060405 0.38218908 0.022766633 0.19685645 -390.35029 0 603900 -390.35029 -390.35029 0.022508491 0.039708641 0.026419727 0.001397104 -390.35029 0 604000 -390.35029 -390.35029 0.050517023 0.047050791 0.0011257202 0.10337456 -390.35029 0 604100 -390.35029 -390.35029 0.037796505 0.12741923 -0.0083531844 -0.0056765349 -390.35029 0 604200 -390.35029 -390.35029 0.0088190191 -0.0051671165 0.0078039189 0.023820255 -390.35029 0 604300 -390.35029 -390.35029 0.0081483579 0.006208276 -0.001972524 0.020209322 -390.35029 0 604400 -390.35029 -390.35029 0.0066496522 0.015771496 0.011820904 -0.007643444 -390.35029 0 604500 -390.35029 -390.35029 -4.6693101e-06 -1.6879909e-06 -2.2899296e-05 1.0579357e-05 -390.35029 0 604600 -390.35029 -390.35029 -1.819743e-07 -1.2570339e-07 7.2859515e-07 -1.1488147e-06 -390.35029 0 604690 -390.35029 -390.35029 7.0231322e-08 4.3505926e-08 1.0982443e-07 5.7363608e-08 -390.35029 0 Loop time of 1.82904 on 1 procs for 1673 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338633731 -390.350291944 -390.350291944 Force two-norm initial, final = 0.983085 1.56817e-10 Force max component initial, final = 0.902787 1.30678e-10 Final line search alpha, max atom move = 1 1.30678e-10 Iterations, force evaluations = 1673 3346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5761 | 1.5761 | 1.5761 | 0.0 | 86.17 Neigh | 0.050884 | 0.050884 | 0.050884 | 0.0 | 2.78 Comm | 0.042398 | 0.042398 | 0.042398 | 0.0 | 2.32 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.09 Other | | 0.1578 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604690 -390.40475 -390.40475 -289.57487 -92.804694 -80.437126 -695.48277 -390.40475 0 604700 -390.41014 -390.41014 -559.656 -684.45693 -672.97657 -321.5345 -390.41014 0 604800 -390.41184 -390.41184 0.64323929 -11.488244 11.958072 1.4598896 -390.41184 0 604900 -390.41188 -390.41188 -0.52934278 -0.93287095 -0.54685112 -0.10830626 -390.41188 0 605000 -390.41188 -390.41188 -0.37994374 -0.43459712 -0.42907005 -0.27616405 -390.41188 0 605100 -390.41188 -390.41188 -0.11665443 -0.16292306 -0.041047861 -0.14599235 -390.41188 0 605200 -390.41188 -390.41188 -0.094723849 -0.132789 -0.10639543 -0.044987116 -390.41188 0 605300 -390.41188 -390.41188 -0.096254495 -0.12075236 -0.14686676 -0.021144358 -390.41188 0 605400 -390.41188 -390.41188 -0.35502859 -0.60511053 -0.2463873 -0.21358795 -390.41188 0 605500 -390.41188 -390.41188 -0.0092413233 0.014843141 -0.04102458 -0.0015425308 -390.41188 0 605600 -390.41188 -390.41188 -0.0015254215 -0.00069902133 -0.0016099002 -0.0022673429 -390.41188 0 605700 -390.41188 -390.41188 -0.0039484245 -0.013466927 -0.0047107354 0.0063323884 -390.41188 0 605800 -390.41188 -390.41188 -0.0014397132 -0.0011031836 -0.0016114035 -0.0016045524 -390.41188 0 605838 -390.41188 -390.41188 5.2652631e-05 0.00024226656 0.00018185238 -0.00026616104 -390.41188 0 Loop time of 1.09395 on 1 procs for 1148 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404749554 -390.411877021 -390.411877021 Force two-norm initial, final = 0.872649 4.82574e-07 Force max component initial, final = 0.827651 3.16786e-07 Final line search alpha, max atom move = 1 3.16786e-07 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95046 | 0.95046 | 0.95046 | 0.0 | 86.88 Neigh | 0.02329 | 0.02329 | 0.02329 | 0.0 | 2.13 Comm | 0.029224 | 0.029224 | 0.029224 | 0.0 | 2.67 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.10 Other | | 0.08962 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 605838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605838 -390.46762 -390.46762 -184.60836 -6.7686888 -52.415817 -494.64058 -390.46762 0 605900 -390.4707 -390.4707 0.32411632 -1.9682095 9.0680474 -6.1274889 -390.4707 0 606000 -390.4708 -390.4708 0.17387287 0.32067822 0.16106407 0.039876306 -390.4708 0 606100 -390.4708 -390.4708 0.16376274 0.14564699 0.14988069 0.19576054 -390.4708 0 606200 -390.4708 -390.4708 0.13190815 0.14750441 0.11867088 0.12954916 -390.4708 0 606300 -390.4708 -390.4708 0.020857184 0.014536426 0.027239496 0.020795629 -390.4708 0 606400 -390.4708 -390.4708 0.056735863 0.018857775 0.092868823 0.058480991 -390.4708 0 606500 -390.4708 -390.4708 0.0061730652 0.012855662 0.0013989596 0.0042645744 -390.4708 0 606503 -390.4708 -390.4708 -0.0027816963 0.00067508267 -0.0055436424 -0.0034765293 -390.4708 0 Loop time of 0.759809 on 1 procs for 665 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467621896 -390.470797238 -390.470797238 Force two-norm initial, final = 0.615884 9.95916e-06 Force max component initial, final = 0.588347 6.59206e-06 Final line search alpha, max atom move = 1 6.59206e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63407 | 0.63407 | 0.63407 | 0.0 | 83.45 Neigh | 0.025755 | 0.025755 | 0.025755 | 0.0 | 3.39 Comm | 0.032691 | 0.032691 | 0.032691 | 0.0 | 4.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.09 Other | | 0.0665 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 57 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 : 606503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606503 -390.51653 -390.51653 -124.19814 -29.511605 -17.470163 -325.61265 -390.51653 0 606600 -390.51786 -390.51786 -0.79089286 -0.76347682 -0.80157984 -0.80762194 -390.51786 0 606700 -390.51786 -390.51786 0.10573505 -0.13963576 0.38691329 0.069927613 -390.51786 0 606800 -390.51786 -390.51786 0.089105092 0.090708176 0.099617675 0.076989426 -390.51786 0 606900 -390.51786 -390.51786 0.17792828 0.16974265 0.48817326 -0.12413106 -390.51786 0 607000 -390.51786 -390.51786 0.0026867487 -0.0070399156 0.0040950393 0.011005122 -390.51786 0 607100 -390.51786 -390.51786 -0.0047911765 -0.0037010822 -0.0057646483 -0.0049077991 -390.51786 0 607200 -390.51786 -390.51786 7.9932656e-05 0.00014149182 0.00018845333 -9.0147186e-05 -390.51786 0 607300 -390.51786 -390.51786 -7.1847633e-09 -2.0280826e-08 -3.83644e-09 2.5629765e-09 -390.51786 0 607400 -390.51786 -390.51786 -1.3925778e-08 -3.9851981e-08 2.7540702e-08 -2.9466055e-08 -390.51786 0 607500 -390.51786 -390.51786 -1.0850444e-08 -8.8102396e-09 -6.7669856e-09 -1.6974108e-08 -390.51786 0 607600 -390.51786 -390.51786 -1.144656e-09 -2.2207331e-10 -1.2293669e-09 -1.9825278e-09 -390.51786 0 607692 -390.51786 -390.51786 -1.2786642e-09 -1.5344173e-09 -1.6065997e-09 -6.9497564e-10 -390.51786 0 Loop time of 1.3385 on 1 procs for 1189 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516532723 -390.517861632 -390.517861632 Force two-norm initial, final = 0.405592 2.87208e-12 Force max component initial, final = 0.387193 1.91005e-12 Final line search alpha, max atom move = 1 1.91005e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1758 | 1.1758 | 1.1758 | 0.0 | 87.84 Neigh | 0.028323 | 0.028323 | 0.028323 | 0.0 | 2.12 Comm | 0.03053 | 0.03053 | 0.03053 | 0.0 | 2.28 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.09 Other | | 0.1025 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 607692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607692 -390.54924 -390.54924 -48.353571 -16.520423 26.649378 -155.18967 -390.54924 0 607700 -390.54944 -390.54944 7.5120546 5.3162526 10.548747 6.6711643 -390.54944 0 607800 -390.54952 -390.54952 0.017594665 0.08928439 0.10021182 -0.13671222 -390.54952 0 607900 -390.54952 -390.54952 -0.14608608 0.20701942 -0.51470222 -0.13057545 -390.54952 0 608000 -390.54952 -390.54952 0.066852841 0.14871357 -0.27072339 0.32256833 -390.54952 0 608100 -390.54952 -390.54952 7.2549163e-05 0.0016364703 0.0020670465 -0.0034858693 -390.54952 0 608200 -390.54952 -390.54952 6.9659643e-05 0.00046235694 0.00044694188 -0.00070031989 -390.54952 0 608300 -390.54952 -390.54952 -0.00053819152 -0.0004693354 -0.00048274251 -0.00066249664 -390.54952 0 608400 -390.54952 -390.54952 5.911816e-07 6.6969476e-06 5.6826591e-06 -1.0606062e-05 -390.54952 0 608500 -390.54952 -390.54952 1.0125476e-07 1.0890802e-07 2.8519903e-08 1.6633636e-07 -390.54952 0 608600 -390.54952 -390.54952 -2.5867707e-10 -5.2851406e-10 8.774435e-10 -1.1249607e-09 -390.54952 0 608624 -390.54952 -390.54952 7.397264e-10 2.6538891e-09 5.0372993e-10 -9.3843985e-10 -390.54952 0 Loop time of 1.9104 on 1 procs for 932 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549237741 -390.549518887 -390.549518887 Force two-norm initial, final = 0.19512 4.03697e-12 Force max component initial, final = 0.184508 3.155e-12 Final line search alpha, max atom move = 1 3.155e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6592 | 1.6592 | 1.6592 | 0.0 | 86.85 Neigh | 0.040071 | 0.040071 | 0.040071 | 0.0 | 2.10 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 1.95 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.1725 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 608624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608624 -390.56504 -390.56504 35.614318 26.402029 70.148249 10.292676 -390.56504 0 608700 -390.56505 -390.56505 -0.51810209 -0.31040566 -0.59092326 -0.65297735 -390.56505 0 608800 -390.56505 -390.56505 -0.16524933 -0.16462731 -0.18404524 -0.14707544 -390.56505 0 608900 -390.56505 -390.56505 -0.14011155 -0.17947659 -0.19551064 -0.04534741 -390.56505 0 609000 -390.56505 -390.56505 0.038293508 0.055382125 0.062050214 -0.0025518142 -390.56505 0 609100 -390.56505 -390.56505 -0.00011373345 -0.0005747431 -9.7149983e-05 0.00033069272 -390.56505 0 609200 -390.56505 -390.56505 0.00013187392 0.0001529575 0.00012818927 0.00011447498 -390.56505 0 609300 -390.56505 -390.56505 -4.2245811e-07 2.2607441e-07 9.6991287e-08 -1.59044e-06 -390.56505 0 609337 -390.56505 -390.56505 -5.8597825e-07 -4.9137342e-07 -5.619964e-07 -7.0456493e-07 -390.56505 0 Loop time of 0.905729 on 1 procs for 713 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.565036567 -390.565051147 -390.565051147 Force two-norm initial, final = 0.090872 1.36022e-09 Force max component initial, final = 0.0833948 8.37675e-10 Final line search alpha, max atom move = 1 8.37675e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78027 | 0.78027 | 0.78027 | 0.0 | 86.15 Neigh | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.76 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 2.11 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.09 Other | | 0.08037 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 609337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609337 -390.56364 -390.56364 94.595029 30.871308 104.2606 148.65318 -390.56364 0 609400 -390.56404 -390.56404 -0.15729322 4.5743083 -10.209016 5.1628279 -390.56404 0 609500 -390.56404 -390.56404 -0.65866069 -1.0984615 0.29364508 -1.1711657 -390.56404 0 609600 -390.56404 -390.56404 0.036494144 0.25651118 0.12401231 -0.27104105 -390.56404 0 609700 -390.56404 -390.56404 0.028993449 0.011329013 0.026756264 0.048895071 -390.56404 0 609800 -390.56404 -390.56404 1.4060293e-05 0.00044953338 -0.00026348978 -0.00014386272 -390.56404 0 609900 -390.56404 -390.56404 4.0589031e-06 4.0647021e-06 4.1889717e-06 3.9230357e-06 -390.56404 0 610000 -390.56404 -390.56404 -4.4714307e-10 -6.9479333e-10 -4.5544495e-09 3.9078136e-09 -390.56404 0 610100 -390.56404 -390.56404 -2.4601413e-10 9.440602e-10 -7.6090144e-10 -9.2120114e-10 -390.56404 0 610200 -390.56404 -390.56404 2.4849115e-10 1.8109926e-09 4.280824e-10 -1.4936016e-09 -390.56404 0 610218 -390.56404 -390.56404 1.9906535e-10 3.6276138e-09 3.3233322e-11 -3.0636511e-09 -390.56404 0 Loop time of 1.089 on 1 procs for 881 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.563635718 -390.564043844 -390.564043844 Force two-norm initial, final = 0.229436 6.50692e-12 Force max component initial, final = 0.176733 4.31361e-12 Final line search alpha, max atom move = 1 4.31361e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96132 | 0.96132 | 0.96132 | 0.0 | 88.28 Neigh | 0.011867 | 0.011867 | 0.011867 | 0.0 | 1.09 Comm | 0.023391 | 0.023391 | 0.023391 | 0.0 | 2.15 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.09126 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 28 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 : 610218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610218 -390.54441 -390.54441 137.11548 7.4821852 127.77618 276.08807 -390.54441 0 610300 -390.54561 -390.54561 -0.96264553 1.7709546 -3.7313504 -0.92754078 -390.54561 0 610400 -390.54562 -390.54562 -0.37874508 -0.28915269 -0.27676534 -0.57031722 -390.54562 0 610500 -390.54562 -390.54562 -0.11865291 0.0011853142 -0.033689263 -0.32345479 -390.54562 0 610600 -390.54562 -390.54562 -0.0095969127 -0.033026967 0.030049027 -0.025812798 -390.54562 0 610700 -390.54562 -390.54562 -0.00044965963 0.0023477076 -0.00015570584 -0.0035409806 -390.54562 0 610790 -390.54562 -390.54562 -0.00011376951 -0.00086002188 0.00073989943 -0.00022118608 -390.54562 0 Loop time of 0.734312 on 1 procs for 572 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544409605 -390.545624018 -390.545624018 Force two-norm initial, final = 0.380024 1.6208e-06 Force max component initial, final = 0.328279 1.02292e-06 Final line search alpha, max atom move = 1 1.02292e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65662 | 0.65662 | 0.65662 | 0.0 | 89.42 Neigh | 0.015549 | 0.015549 | 0.015549 | 0.0 | 2.12 Comm | 0.01526 | 0.01526 | 0.01526 | 0.0 | 2.08 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.08 Other | | 0.04619 | | | 6.29 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 39 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 : 610790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610790 -390.50878 -390.50878 187.1211 19.243503 127.00672 415.11308 -390.50878 0 610800 -390.51098 -390.51098 15.478806 15.042473 7.9735619 23.420383 -390.51098 0 610900 -390.51135 -390.51135 15.296135 16.053577 16.595964 13.238864 -390.51135 0 611000 -390.51136 -390.51136 -0.44492624 -0.20215978 -0.69417509 -0.43844386 -390.51136 0 611100 -390.51136 -390.51136 -0.37649924 -0.80926217 -0.35597189 0.035736327 -390.51136 0 611134 -390.51136 -390.51136 -0.035588154 -0.063655285 -0.034406576 -0.0087026011 -390.51136 0 Loop time of 0.337494 on 1 procs for 344 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508781453 -390.511360581 -390.511360581 Force two-norm initial, final = 0.541794 0.000102969 Force max component initial, final = 0.493671 7.57322e-05 Final line search alpha, max atom move = 1 7.57322e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27355 | 0.27355 | 0.27355 | 0.0 | 81.05 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 8.10 Comm | 0.010023 | 0.010023 | 0.010023 | 0.0 | 2.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.11 Other | | 0.02615 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 65 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 : 611134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611134 -390.46596 -390.46596 266.68166 108.69904 112.3434 579.00254 -390.46596 0 611200 -390.47104 -390.47104 -5.0985742 2.3105295 -11.006374 -6.5998781 -390.47104 0 611300 -390.47114 -390.47114 -0.97860438 -1.8248619 -0.46740003 -0.64355117 -390.47114 0 611400 -390.47114 -390.47114 -2.3828143 -1.1484152 -1.2615837 -4.738444 -390.47114 0 611500 -390.47114 -390.47114 1.2334507 0.78609373 1.7828628 1.1313956 -390.47114 0 611600 -390.47115 -390.47115 0.16911927 0.15267505 0.25469461 0.099988149 -390.47115 0 611700 -390.47115 -390.47115 0.20047333 -0.084135237 0.3882275 0.29732772 -390.47115 0 611800 -390.47115 -390.47115 0.076023986 0.018546451 0.18531733 0.024208172 -390.47115 0 611900 -390.47115 -390.47115 0.0016262041 0.0014972487 0.0029480982 0.00043326551 -390.47115 0 612000 -390.47115 -390.47115 0.00347445 0.0037122173 0.0028512352 0.0038598975 -390.47115 0 612100 -390.47115 -390.47115 3.6000215e-06 4.3058583e-06 1.2581922e-05 -6.0877159e-06 -390.47115 0 612200 -390.47115 -390.47115 -2.4766371e-07 2.5483743e-07 3.6400732e-07 -1.3618359e-06 -390.47115 0 612300 -390.47115 -390.47115 -2.2381116e-08 -3.1626436e-08 -3.1022094e-10 -3.5206692e-08 -390.47115 0 612313 -390.47115 -390.47115 1.3696056e-08 2.67423e-08 1.4050489e-09 1.2940819e-08 -390.47115 0 Loop time of 1.40628 on 1 procs for 1179 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46596009 -390.47114661 -390.47114661 Force two-norm initial, final = 0.745279 3.54512e-11 Force max component initial, final = 0.68875 3.18253e-11 Final line search alpha, max atom move = 1 3.18253e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 85.22 Neigh | 0.030451 | 0.030451 | 0.030451 | 0.0 | 2.17 Comm | 0.029966 | 0.029966 | 0.029966 | 0.0 | 2.13 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.09 Other | | 0.1459 | | | 10.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 77 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 : 612313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612313 -390.43195 -390.43195 315.25381 176.96522 85.209987 683.58624 -390.43195 0 612400 -390.43943 -390.43943 -4.9101616 -11.747063 -21.485918 18.502497 -390.43943 0 612500 -390.43952 -390.43952 -0.57543988 0.16493831 -1.7961869 -0.095071016 -390.43952 0 612600 -390.43952 -390.43952 -0.29399487 -0.35780772 -0.42876509 -0.095411785 -390.43952 0 612700 -390.43952 -390.43952 -0.24582075 0.48085135 -0.49857289 -0.7197407 -390.43952 0 612800 -390.43952 -390.43952 -0.087537717 -0.030583856 -0.19456898 -0.037460309 -390.43952 0 612900 -390.43952 -390.43952 -0.01579621 -0.033742618 -0.0094526545 -0.0041933558 -390.43952 0 613000 -390.43952 -390.43952 -0.0011675595 -0.00086369741 -0.002270667 -0.00036831425 -390.43952 0 613100 -390.43952 -390.43952 3.2425181e-06 8.5521535e-06 -3.2420691e-06 4.4174701e-06 -390.43952 0 613200 -390.43952 -390.43952 -2.1185791e-08 -3.5061411e-08 -1.7961772e-08 -1.0534189e-08 -390.43952 0 613266 -390.43952 -390.43952 9.7296697e-09 5.2409021e-09 1.0545156e-08 1.3402951e-08 -390.43952 0 Loop time of 1.12075 on 1 procs for 953 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431947812 -390.439520141 -390.439520141 Force two-norm initial, final = 0.88126 2.51016e-11 Force max component initial, final = 0.813494 1.59494e-11 Final line search alpha, max atom move = 1 1.59494e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96245 | 0.96245 | 0.96245 | 0.0 | 85.88 Neigh | 0.029565 | 0.029565 | 0.029565 | 0.0 | 2.64 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 2.39 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.09 Other | | 0.1007 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 74 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 : 613266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613266 -390.41387 -390.41387 205.90018 110.4949 37.794839 469.4108 -390.41387 0 613300 -390.4166 -390.4166 -4.0433791 -5.6304905 -4.9576294 -1.5420175 -390.4166 0 613400 -390.41679 -390.41679 0.63315869 0.42139061 1.236986 0.24109943 -390.41679 0 613500 -390.41679 -390.41679 -0.33977733 -0.54519176 -0.36421998 -0.10992025 -390.41679 0 613600 -390.41679 -390.41679 -0.23312387 -0.57672211 0.078263985 -0.20091349 -390.41679 0 613700 -390.41679 -390.41679 -0.07241239 0.045064243 -0.10146625 -0.16083516 -390.41679 0 613800 -390.41679 -390.41679 -0.0015323259 -0.0043553513 -0.00038469737 0.00014307101 -390.41679 0 613900 -390.41679 -390.41679 -5.800619e-05 -0.00013285805 4.6062291e-05 -8.722281e-05 -390.41679 0 614000 -390.41679 -390.41679 -4.5747066e-06 -0.00010045985 -4.7157267e-05 0.000133893 -390.41679 0 614100 -390.41679 -390.41679 1.4984556e-07 1.1374615e-07 1.7182341e-07 1.6396712e-07 -390.41679 0 614167 -390.41679 -390.41679 -5.0368788e-09 -3.9499509e-09 -4.1805579e-09 -6.9801275e-09 -390.41679 0 Loop time of 1.112 on 1 procs for 901 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41386827 -390.416791211 -390.416791211 Force two-norm initial, final = 0.59903 1.28954e-11 Force max component initial, final = 0.558918 8.31061e-12 Final line search alpha, max atom move = 1 8.31061e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94338 | 0.94338 | 0.94338 | 0.0 | 84.84 Neigh | 0.04085 | 0.04085 | 0.04085 | 0.0 | 3.67 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 2.36 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.09 Other | | 0.1003 | | | 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 = 80 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 : 614167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614167 -390.38941 -390.38941 57.201314 -25.433461 4.8164762 192.22093 -390.38941 0 614200 -390.38984 -390.38984 -1.4351167 4.9239768 3.9019896 -13.131316 -390.38984 0 614300 -390.38985 -390.38985 -0.42381349 -0.42240425 -0.63399473 -0.21504148 -390.38985 0 614400 -390.38985 -390.38985 -0.048537112 -0.042351223 -0.016957619 -0.086302493 -390.38985 0 614500 -390.38985 -390.38985 0.016326598 0.044547815 -0.087549879 0.091981858 -390.38985 0 614600 -390.38985 -390.38985 0.0007114865 -0.00032653688 0.0022215029 0.00023949346 -390.38985 0 614700 -390.38985 -390.38985 7.8142937e-05 8.4202152e-05 5.9334733e-05 9.0891927e-05 -390.38985 0 614791 -390.38985 -390.38985 -1.4300679e-06 7.9666712e-07 -1.3826973e-05 8.7401025e-06 -390.38985 0 Loop time of 0.726706 on 1 procs for 624 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389410428 -390.389853768 -390.389853768 Force two-norm initial, final = 0.240099 2.00314e-08 Force max component initial, final = 0.228938 1.64697e-08 Final line search alpha, max atom move = 1 1.64697e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63234 | 0.63234 | 0.63234 | 0.0 | 87.01 Neigh | 0.021906 | 0.021906 | 0.021906 | 0.0 | 3.01 Comm | 0.017694 | 0.017694 | 0.017694 | 0.0 | 2.43 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.10 Other | | 0.05389 | | | 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: 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 = 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 : 614791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614791 -390.35662 -390.35662 13.150187 -72.514608 4.9574049 107.00776 -390.35662 0 614800 -390.35671 -390.35671 6.6756242 5.9631583 0.88828746 13.175427 -390.35671 0 614900 -390.35673 -390.35673 0.13712026 -0.11499835 0.010999889 0.51535923 -390.35673 0 615000 -390.35673 -390.35673 0.39073618 0.66004327 0.38023231 0.13193295 -390.35673 0 615100 -390.35673 -390.35673 0.42453737 0.22167108 0.22139113 0.8305499 -390.35673 0 615200 -390.35673 -390.35673 -0.081162491 0.15845667 -0.22213601 -0.17980813 -390.35673 0 615300 -390.35673 -390.35673 -0.11900346 -0.32318286 -0.039110831 0.0052833217 -390.35673 0 615400 -390.35673 -390.35673 -0.091341061 -0.06173942 -0.064244988 -0.14803878 -390.35673 0 615500 -390.35673 -390.35673 -0.068475581 -0.048128512 -0.057773371 -0.09952486 -390.35673 0 615600 -390.35673 -390.35673 -0.043057521 -0.017415685 -0.061919428 -0.049837449 -390.35673 0 615700 -390.35673 -390.35673 -0.026202287 -0.022134765 -0.040572175 -0.015899922 -390.35673 0 615800 -390.35673 -390.35673 -0.0054871136 0.0025999932 -0.024347758 0.005286424 -390.35673 0 615900 -390.35673 -390.35673 -0.0003788216 -0.00091692292 -0.0022447715 0.0020252296 -390.35673 0 616000 -390.35673 -390.35673 -3.2088822e-06 4.5327914e-06 -2.0165136e-06 -1.2142924e-05 -390.35673 0 616100 -390.35673 -390.35673 3.8577303e-07 2.7095984e-07 5.0124017e-07 3.8511908e-07 -390.35673 0 616200 -390.35673 -390.35673 5.3762449e-10 5.6750388e-09 8.5745156e-09 -1.2636681e-08 -390.35673 0 616236 -390.35673 -390.35673 1.4754953e-09 1.7612399e-09 -2.6724475e-10 2.9324908e-09 -390.35673 0 Loop time of 1.60195 on 1 procs for 1445 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35661556 -390.35673234 -390.35673234 Force two-norm initial, final = 0.157214 5.75576e-12 Force max component initial, final = 0.127457 3.49257e-12 Final line search alpha, max atom move = 1 3.49257e-12 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 88.86 Neigh | 0.010176 | 0.010176 | 0.010176 | 0.0 | 0.64 Comm | 0.036257 | 0.036257 | 0.036257 | 0.0 | 2.26 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.001559 | 0.001559 | 0.001559 | 0.0 | 0.10 Other | | 0.1302 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 616236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616236 -390.3214 -390.3214 23.139757 -64.183968 23.721373 109.88187 -390.3214 0 616300 -390.32148 -390.32148 -0.10478371 2.5048457 -1.3125055 -1.5066914 -390.32148 0 616400 -390.32149 -390.32149 0.52137974 1.3992484 0.055977169 0.10891366 -390.32149 0 616500 -390.32149 -390.32149 0.49968035 0.57522928 0.093523487 0.83028828 -390.32149 0 616600 -390.32149 -390.32149 1.1669365 1.2274213 1.1229575 1.1504308 -390.32149 0 616700 -390.32149 -390.32149 -0.020317625 0.0097995978 0.046772276 -0.11752475 -390.32149 0 616800 -390.32149 -390.32149 9.5432504e-05 -0.0024609139 -0.0022085557 0.0049557671 -390.32149 0 616900 -390.32149 -390.32149 -0.0057703252 -0.0046936336 -0.0065373023 -0.0060800397 -390.32149 0 617000 -390.32149 -390.32149 7.4598806e-05 0.00011275774 4.7680669e-05 6.3358013e-05 -390.32149 0 617100 -390.32149 -390.32149 -1.1821468e-07 -2.2916057e-07 1.4930183e-07 -2.7478531e-07 -390.32149 0 617200 -390.32149 -390.32149 -1.2404303e-09 -2.4563152e-09 -9.2847589e-10 -3.3649994e-10 -390.32149 0 617287 -390.32149 -390.32149 3.3268749e-09 5.8750327e-09 3.0666838e-09 1.0389082e-09 -390.32149 0 Loop time of 1.00083 on 1 procs for 1051 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321400889 -390.321486679 -390.321486679 Force two-norm initial, final = 0.155835 8.03596e-12 Force max component initial, final = 0.130882 6.99874e-12 Final line search alpha, max atom move = 1 6.99874e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87586 | 0.87586 | 0.87586 | 0.0 | 87.51 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 1.19 Comm | 0.027356 | 0.027356 | 0.027356 | 0.0 | 2.73 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.11 Other | | 0.08445 | | | 8.44 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 617287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617287 -390.28996 -390.28996 47.063685 -30.969889 30.330092 141.83085 -390.28996 0 617300 -390.29004 -390.29004 -1.9798072 -2.6418854 -2.0752651 -1.222271 -390.29004 0 617400 -390.29007 -390.29007 1.6341434 -0.27007606 3.5595688 1.6129374 -390.29007 0 617500 -390.29007 -390.29007 0.54358819 -0.18026237 0.52885553 1.2821714 -390.29007 0 617600 -390.29007 -390.29007 0.36480789 0.16285494 0.91749819 0.014070554 -390.29007 0 617700 -390.29007 -390.29007 0.0006899508 0.037994582 0.15607148 -0.19199621 -390.29007 0 617800 -390.29007 -390.29007 -0.0040971873 0.0044775901 -0.0066771542 -0.010091998 -390.29007 0 617900 -390.29007 -390.29007 -0.00059931886 -0.0008671052 -0.00047194053 -0.00045891084 -390.29007 0 618000 -390.29007 -390.29007 1.9904332e-06 -6.9242818e-05 9.9549854e-05 -2.4335737e-05 -390.29007 0 618100 -390.29007 -390.29007 -3.8379579e-09 -3.2434401e-08 1.8282236e-08 2.6382909e-09 -390.29007 0 618200 -390.29007 -390.29007 -1.182674e-08 -9.3941457e-10 -3.7727727e-08 3.1869232e-09 -390.29007 0 618300 -390.29007 -390.29007 1.6237018e-09 -6.4330305e-10 1.4997171e-09 4.0146915e-09 -390.29007 0 618374 -390.29007 -390.29007 2.1321056e-10 -2.2949462e-09 -4.1542755e-10 3.3500055e-09 -390.29007 0 Loop time of 1.80906 on 1 procs for 1087 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.289960751 -390.290071821 -390.290071821 Force two-norm initial, final = 0.178034 5.01322e-12 Force max component initial, final = 0.168942 3.99014e-12 Final line search alpha, max atom move = 1 3.99014e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 90.46 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 0.85 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 1.98 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.06 Other | | 0.1202 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 618374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618374 -390.26775 -390.26775 75.395882 20.709407 27.136459 178.34178 -390.26775 0 618400 -390.26788 -390.26788 7.3658066 9.7331502 3.3485554 9.0157141 -390.26788 0 618500 -390.26791 -390.26791 -0.095524241 0.093009282 0.018404373 -0.39798638 -390.26791 0 618600 -390.26791 -390.26791 0.010078503 -0.075686413 0.023591148 0.082330774 -390.26791 0 618700 -390.26791 -390.26791 0.006533794 0.0071928848 0.0059760751 0.0064324221 -390.26791 0 618800 -390.26791 -390.26791 2.2767494e-05 -8.9608718e-06 -0.00022097938 0.00029824274 -390.26791 0 618900 -390.26791 -390.26791 -7.6696521e-08 2.9081375e-07 -1.6385276e-06 1.1176243e-06 -390.26791 0 618915 -390.26791 -390.26791 5.3666475e-06 5.4871619e-06 3.0687973e-06 7.5439833e-06 -390.26791 0 Loop time of 0.518165 on 1 procs for 541 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26775004 -390.267909276 -390.267909276 Force two-norm initial, final = 0.217587 1.17265e-08 Force max component initial, final = 0.212446 8.98626e-09 Final line search alpha, max atom move = 1 8.98626e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4442 | 0.4442 | 0.4442 | 0.0 | 85.73 Neigh | 0.017808 | 0.017808 | 0.017808 | 0.0 | 3.44 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 2.68 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.11 Other | | 0.04158 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 618915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618915 -390.25827 -390.25827 99.164754 75.146171 21.212781 201.13531 -390.25827 0 619000 -390.25846 -390.25846 -7.6705894 -8.5211383 -10.140405 -4.3502247 -390.25846 0 619100 -390.25846 -390.25846 -0.31034024 -0.079931237 -0.38161435 -0.46947513 -390.25846 0 619200 -390.25846 -390.25846 -0.23013255 -0.083134458 -0.38110254 -0.22616064 -390.25846 0 619300 -390.25846 -390.25846 -0.23750698 -0.16742644 -0.49179371 -0.053300786 -390.25846 0 619400 -390.25846 -390.25846 0.0063689523 -0.0099621791 0.017072372 0.011996664 -390.25846 0 619478 -390.25846 -390.25846 0.00056363645 0.004544554 0.0037899485 -0.0066435932 -390.25846 0 Loop time of 0.946688 on 1 procs for 563 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.258268365 -390.258464097 -390.258464097 Force two-norm initial, final = 0.258163 1.10798e-05 Force max component initial, final = 0.239624 7.91474e-06 Final line search alpha, max atom move = 1 7.91474e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80783 | 0.80783 | 0.80783 | 0.0 | 85.33 Neigh | 0.031829 | 0.031829 | 0.031829 | 0.0 | 3.36 Comm | 0.038857 | 0.038857 | 0.038857 | 0.0 | 4.10 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.06745 | | | 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: 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 = 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 : 619478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619478 -390.26189 -390.26189 101.67297 101.51252 16.566807 186.9396 -390.26189 0 619500 -390.262 -390.262 2.4765215 -18.669137 38.731744 -12.633043 -390.262 0 619600 -390.26204 -390.26204 2.0852359 2.5086347 1.3284521 2.4186208 -390.26204 0 619700 -390.26204 -390.26204 1.2672803 1.1799897 0.20511497 2.4167363 -390.26204 0 619800 -390.26205 -390.26205 0.76743823 0.089443631 0.87271577 1.3401553 -390.26205 0 619900 -390.26205 -390.26205 0.5536669 0.54020336 0.62547894 0.4953184 -390.26205 0 620000 -390.26205 -390.26205 -0.045119856 -0.21532358 0.023261184 0.056702825 -390.26205 0 620100 -390.26205 -390.26205 0.073860756 0.08870717 0.073054244 0.059820854 -390.26205 0 620200 -390.26205 -390.26205 -0.14553048 -0.1746672 -0.11468025 -0.14724399 -390.26205 0 620300 -390.26205 -390.26205 -0.00035583432 -0.00017555848 -0.00017817664 -0.00071376783 -390.26205 0 620400 -390.26205 -390.26205 -3.1158005e-06 -1.0355976e-05 -8.5525514e-06 9.5611258e-06 -390.26205 0 620500 -390.26205 -390.26205 2.5042229e-07 1.8382486e-07 1.8475339e-07 3.8268862e-07 -390.26205 0 620600 -390.26205 -390.26205 4.6196037e-09 -9.2416942e-09 7.0474663e-09 1.6053039e-08 -390.26205 0 620700 -390.26205 -390.26205 7.2439496e-09 -2.1106332e-09 -1.0480868e-08 3.432335e-08 -390.26205 0 620800 -390.26205 -390.26205 3.3989207e-09 9.9486687e-09 6.5806877e-09 -6.3325944e-09 -390.26205 0 620815 -390.26205 -390.26205 5.4088561e-09 3.5025555e-09 7.8758265e-09 4.8481864e-09 -390.26205 0 Loop time of 1.60536 on 1 procs for 1337 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.261885362 -390.262045889 -390.262045889 Force two-norm initial, final = 0.255071 1.18579e-11 Force max component initial, final = 0.222743 9.38637e-12 Final line search alpha, max atom move = 1 9.38637e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4035 | 1.4035 | 1.4035 | 0.0 | 87.43 Neigh | 0.030767 | 0.030767 | 0.030767 | 0.0 | 1.92 Comm | 0.033977 | 0.033977 | 0.033977 | 0.0 | 2.12 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.08 Other | | 0.1354 | | | 8.44 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 620815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620815 -390.2756 -390.2756 87.814366 98.433348 16.479124 148.53063 -390.2756 0 620900 -390.27569 -390.27569 -3.232382 -3.0243636 -5.8696137 -0.80316881 -390.27569 0 621000 -390.2757 -390.2757 -0.8090231 -1.496602 0.088293771 -1.0187611 -390.2757 0 621100 -390.2757 -390.2757 -0.80838391 -0.39034076 -0.65417856 -1.3806324 -390.2757 0 621200 -390.2757 -390.2757 -0.082084485 0.28481361 -0.15442449 -0.37664257 -390.2757 0 621300 -390.2757 -390.2757 0.40299363 0.72243681 0.30265324 0.18389083 -390.2757 0 621400 -390.2757 -390.2757 0.11737779 0.13551654 -0.0041657764 0.2207826 -390.2757 0 621500 -390.2757 -390.2757 0.089234654 0.11808032 -0.0074716762 0.15709532 -390.2757 0 621600 -390.2757 -390.2757 0.020538392 0.019575726 0.01802545 0.024013999 -390.2757 0 621700 -390.2757 -390.2757 1.8332655e-06 2.5087804e-05 1.8324988e-05 -3.7912996e-05 -390.2757 0 621800 -390.2757 -390.2757 4.4183904e-07 1.9695784e-07 3.8185684e-07 7.4670245e-07 -390.2757 0 621900 -390.2757 -390.2757 -2.1544655e-09 -7.9359083e-10 -5.8114892e-09 1.4168343e-10 -390.2757 0 622000 -390.2757 -390.2757 -1.2486247e-08 -1.0778574e-08 -2.2931462e-08 -3.7487047e-09 -390.2757 0 622014 -390.2757 -390.2757 -9.0495213e-10 6.6435473e-10 -1.9262327e-09 -1.4529785e-09 -390.2757 0 Loop time of 1.53084 on 1 procs for 1199 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275602099 -390.275697931 -390.275697931 Force two-norm initial, final = 0.213943 3.40169e-12 Force max component initial, final = 0.177003 2.2959e-12 Final line search alpha, max atom move = 1 2.2959e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 85.42 Neigh | 0.026278 | 0.026278 | 0.026278 | 0.0 | 1.72 Comm | 0.042606 | 0.042606 | 0.042606 | 0.0 | 2.78 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.09 Other | | 0.1528 | | | 9.98 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 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 : 622014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622014 -390.29448 -390.29448 72.505855 86.060331 27.698721 103.75851 -390.29448 0 622100 -390.29453 -390.29453 -0.38917471 -1.2684997 0.47463903 -0.37366347 -390.29453 0 622200 -390.29453 -390.29453 -0.040906277 -0.027107396 -0.067008341 -0.028603094 -390.29453 0 622300 -390.29453 -390.29453 0.0069004474 0.018757597 -0.0073442857 0.0092880312 -390.29453 0 622400 -390.29453 -390.29453 -0.0032079466 -0.002282058 -0.0014229047 -0.0059188771 -390.29453 0 622500 -390.29453 -390.29453 -2.9101204e-07 3.1618405e-06 -0.00014593786 0.00014190298 -390.29453 0 622600 -390.29453 -390.29453 -7.2457467e-07 -9.8040648e-07 -1.1376134e-06 -5.5704141e-08 -390.29453 0 622700 -390.29453 -390.29453 -1.9578728e-08 2.4163713e-08 -1.4327648e-09 -8.1467133e-08 -390.29453 0 622800 -390.29453 -390.29453 -2.2478533e-08 9.5939816e-09 -1.9424566e-08 -5.7605015e-08 -390.29453 0 622872 -390.29453 -390.29453 2.1364861e-09 2.1446104e-09 2.2854102e-09 1.9794376e-09 -390.29453 0 Loop time of 0.793569 on 1 procs for 858 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294478513 -390.294530871 -390.294530871 Force two-norm initial, final = 0.164996 4.71374e-12 Force max component initial, final = 0.123663 2.72418e-12 Final line search alpha, max atom move = 1 2.72418e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69435 | 0.69435 | 0.69435 | 0.0 | 87.50 Neigh | 0.010389 | 0.010389 | 0.010389 | 0.0 | 1.31 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 2.80 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.11 Other | | 0.06559 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 622872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622872 -390.31307 -390.31307 49.635448 63.44489 45.563414 39.898041 -390.31307 0 622900 -390.31312 -390.31312 1.1914537 0.97433851 1.1555922 1.4444304 -390.31312 0 623000 -390.31312 -390.31312 0.050695323 0.03595429 0.093005058 0.02312662 -390.31312 0 623100 -390.31312 -390.31312 0.040118858 0.028072511 0.087265336 0.0050187273 -390.31312 0 623200 -390.31312 -390.31312 0.0037220117 0.0046375439 0.004136715 0.0023917761 -390.31312 0 623300 -390.31312 -390.31312 0.00023999512 0.00022740134 0.00030045228 0.00019213173 -390.31312 0 623400 -390.31312 -390.31312 -1.2878108e-06 -7.2915839e-07 -1.0155873e-06 -2.1186867e-06 -390.31312 0 623500 -390.31312 -390.31312 -5.0926426e-08 -6.9099314e-08 -5.5213235e-07 4.6845239e-07 -390.31312 0 623600 -390.31312 -390.31312 -5.4293431e-09 -2.1183866e-08 5.8362903e-09 -9.4045386e-10 -390.31312 0 623650 -390.31312 -390.31312 -6.8014234e-09 -4.0614225e-09 -8.3458123e-09 -7.9970354e-09 -390.31312 0 Loop time of 0.775608 on 1 procs for 778 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31306836 -390.313117825 -390.313117825 Force two-norm initial, final = 0.107805 1.47037e-11 Force max component initial, final = 0.0756228 9.94817e-12 Final line search alpha, max atom move = 1 9.94817e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69264 | 0.69264 | 0.69264 | 0.0 | 89.30 Neigh | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 0.37 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.54 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.05945 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 623650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623650 -390.32758 -390.32758 -10.809144 8.2903178 42.22408 -82.941831 -390.32758 0 623700 -390.32789 -390.32789 9.312397 6.560531 3.057275 18.319385 -390.32789 0 623800 -390.32789 -390.32789 1.8135988 1.0340124 3.0869936 1.3197905 -390.32789 0 623900 -390.32789 -390.32789 0.26890868 0.0055787433 0.43208895 0.36905835 -390.32789 0 624000 -390.32789 -390.32789 0.099258524 0.23870058 3.7681047e-05 0.059037312 -390.32789 0 624100 -390.32789 -390.32789 0.019547554 0.032372596 0.0021086596 0.024161407 -390.32789 0 624200 -390.32789 -390.32789 0.015967334 -0.00015535933 0.030109547 0.017947816 -390.32789 0 624300 -390.32789 -390.32789 0.0019562062 0.0039236086 0.00062173625 0.0013232738 -390.32789 0 624400 -390.32789 -390.32789 -0.0010401507 -0.001093643 -0.0012959646 -0.00073084441 -390.32789 0 624500 -390.32789 -390.32789 4.1070352e-07 -5.5579493e-08 2.3340387e-07 1.0542862e-06 -390.32789 0 624600 -390.32789 -390.32789 -1.888535e-08 -8.7620603e-09 -2.1040733e-08 -2.6853258e-08 -390.32789 0 624700 -390.32789 -390.32789 9.7755389e-10 9.1707004e-10 6.8404093e-10 1.3315507e-09 -390.32789 0 624715 -390.32789 -390.32789 8.3163634e-10 3.2968999e-09 -4.5073822e-10 -3.5125263e-10 -390.32789 0 Loop time of 1.09186 on 1 procs for 1065 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327577147 -390.327890881 -390.327890881 Force two-norm initial, final = 0.124174 4.06212e-12 Force max component initial, final = 0.0988674 3.92972e-12 Final line search alpha, max atom move = 1 3.92972e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95753 | 0.95753 | 0.95753 | 0.0 | 87.70 Neigh | 0.0099831 | 0.0099831 | 0.0099831 | 0.0 | 0.91 Comm | 0.041017 | 0.041017 | 0.041017 | 0.0 | 3.76 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.10 Other | | 0.08204 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 624715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624715 -390.33904 -390.33904 -141.42968 -105.10836 7.0062848 -326.18696 -390.33904 0 624800 -390.34177 -390.34177 -8.4353037 -4.8740705 -9.9659081 -10.465932 -390.34177 0 624900 -390.34182 -390.34182 -0.16048796 0.27212329 -0.31066876 -0.44291841 -390.34182 0 625000 -390.34182 -390.34182 -0.18304463 0.25583283 0.1522185 -0.95718523 -390.34182 0 625100 -390.34182 -390.34182 2.1153345 2.8227174 1.0707934 2.4524927 -390.34182 0 625200 -390.34182 -390.34182 -0.16160681 -0.17722629 -0.14174978 -0.16584436 -390.34182 0 625300 -390.34182 -390.34182 -0.09867482 -0.13472919 -0.099426015 -0.061869257 -390.34182 0 625400 -390.34182 -390.34182 -0.030350502 -0.023725643 -0.007957103 -0.059368761 -390.34182 0 625452 -390.34182 -390.34182 -0.0013330751 -0.0014528036 -0.0091926368 0.0066462152 -390.34182 0 Loop time of 0.781169 on 1 procs for 737 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339044981 -390.341819867 -390.341819867 Force two-norm initial, final = 0.426957 3.02629e-05 Force max component initial, final = 0.388796 1.09509e-05 Final line search alpha, max atom move = 1 1.09509e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65643 | 0.65643 | 0.65643 | 0.0 | 84.03 Neigh | 0.024385 | 0.024385 | 0.024385 | 0.0 | 3.12 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 2.47 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.08022 | | | 10.27 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: 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 = 60 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 : 625452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625452 -390.3621 -390.3621 -318.00937 -234.01818 -62.337772 -657.67218 -390.3621 0 625500 -390.37136 -390.37136 -1.4619543 -63.9628 20.802347 38.77459 -390.37136 0 625600 -390.37223 -390.37223 -6.6395028 17.496413 -3.7434425 -33.671479 -390.37223 0 625700 -390.37228 -390.37228 0.10228343 1.0884981 -0.7301197 -0.051528081 -390.37228 0 625800 -390.37228 -390.37228 -0.49902801 -1.4649774 -0.54493345 0.51282681 -390.37228 0 625900 -390.37228 -390.37228 0.12642544 0.14437362 0.23316033 0.0017423832 -390.37228 0 626000 -390.37228 -390.37228 0.06222933 0.15149682 0.0059384558 0.029252714 -390.37228 0 626100 -390.37228 -390.37228 0.074832517 0.14174807 -0.01158015 0.094329633 -390.37228 0 626200 -390.37228 -390.37228 -0.0045928697 0.0020752378 -0.012341904 -0.0035119433 -390.37228 0 626300 -390.37228 -390.37228 -0.00024885885 -0.00026534175 -0.00025759756 -0.00022363723 -390.37228 0 626345 -390.37228 -390.37228 5.8556184e-05 4.4690305e-05 7.0694535e-05 6.0283712e-05 -390.37228 0 Loop time of 1.23966 on 1 procs for 893 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362101144 -390.372283202 -390.372283202 Force two-norm initial, final = 0.864712 1.30791e-07 Force max component initial, final = 0.78358 8.41403e-08 Final line search alpha, max atom move = 1 8.41403e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 86.09 Neigh | 0.05865 | 0.05865 | 0.05865 | 0.0 | 4.73 Comm | 0.030221 | 0.030221 | 0.030221 | 0.0 | 2.44 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.07 Other | | 0.08251 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 145 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626345 -390.41125 -390.41125 -292.30097 -146.71004 -119.63043 -610.56244 -390.41125 0 626400 -390.41723 -390.41723 19.662004 20.89502 21.517245 16.573746 -390.41723 0 626500 -390.41747 -390.41747 4.5110018 2.472451 6.5184394 4.5421149 -390.41747 0 626600 -390.41749 -390.41749 0.44976594 1.0748459 0.09062497 0.18382698 -390.41749 0 626700 -390.41749 -390.41749 0.0014699131 0.012933542 -0.0029815747 -0.0055422284 -390.41749 0 626800 -390.41749 -390.41749 0.067932576 0.10138361 0.039515367 0.062898754 -390.41749 0 626900 -390.41749 -390.41749 0.048041223 0.026175488 0.080914156 0.037034026 -390.41749 0 626973 -390.41749 -390.41749 -0.014833593 -0.0097054275 -0.016950285 -0.017845067 -390.41749 0 Loop time of 0.935533 on 1 procs for 628 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411245024 -390.417488576 -390.417488576 Force two-norm initial, final = 0.788345 4.36714e-05 Force max component initial, final = 0.726828 2.12445e-05 Final line search alpha, max atom move = 1 2.12445e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69302 | 0.69302 | 0.69302 | 0.0 | 74.08 Neigh | 0.096148 | 0.096148 | 0.096148 | 0.0 | 10.28 Comm | 0.033289 | 0.033289 | 0.033289 | 0.0 | 3.56 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.1123 | | | 12.01 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 88 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 : 626973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626973 -390.45702 -390.45702 -199.66506 -20.679664 -137.92664 -440.38886 -390.45702 0 627000 -390.45942 -390.45942 -65.311791 -103.01504 -52.509035 -40.411298 -390.45942 0 627100 -390.45969 -390.45969 -25.773782 -28.729727 -34.595013 -13.996608 -390.45969 0 627200 -390.45972 -390.45972 2.6848288 1.9417086 2.4398261 3.6729517 -390.45972 0 627300 -390.45972 -390.45972 -0.53968128 -1.066385 -0.8570852 0.30442637 -390.45972 0 627400 -390.45972 -390.45972 -0.96645728 -0.32429263 -1.2734411 -1.3016381 -390.45972 0 627500 -390.45972 -390.45972 -0.044414071 -0.075180981 -0.025680444 -0.032380789 -390.45972 0 627600 -390.45972 -390.45972 -0.0024848337 -0.0015188138 -0.0036926743 -0.0022430129 -390.45972 0 627700 -390.45972 -390.45972 -5.6655354e-05 -0.00022398437 0.00017716508 -0.00012314677 -390.45972 0 627800 -390.45972 -390.45972 -1.5273205e-05 -1.1857389e-05 -1.6729845e-05 -1.7232382e-05 -390.45972 0 627900 -390.45972 -390.45972 -3.9982056e-09 -5.3386832e-09 -2.7082148e-09 -3.9477188e-09 -390.45972 0 627937 -390.45972 -390.45972 1.05008e-08 9.804355e-09 1.4085978e-08 7.6120657e-09 -390.45972 0 Loop time of 1.41971 on 1 procs for 964 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457017727 -390.459723757 -390.459723757 Force two-norm initial, final = 0.568846 2.39744e-11 Force max component initial, final = 0.523945 1.67548e-11 Final line search alpha, max atom move = 1 1.67548e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 81.93 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 8.24 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 2.27 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.07 Other | | 0.1062 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 306 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627937 -390.48857 -390.48857 -146.23777 -14.326302 -121.85198 -302.53504 -390.48857 0 628000 -390.48971 -390.48971 3.3209451 -0.49648184 -2.3620709 12.821388 -390.48971 0 628100 -390.48975 -390.48975 -0.29876096 -0.36213748 -0.36645493 -0.16769049 -390.48975 0 628200 -390.48975 -390.48975 0.22841141 0.029061159 0.38462693 0.27154615 -390.48975 0 628300 -390.48975 -390.48975 0.070376318 0.089838061 0.049255784 0.072035108 -390.48975 0 628400 -390.48975 -390.48975 0.011739443 0.03144446 -0.0025285595 0.0063024291 -390.48975 0 628500 -390.48975 -390.48975 0.00016201344 -9.4000968e-05 0.00039812927 0.00018191202 -390.48975 0 628600 -390.48975 -390.48975 -2.9782622e-06 -8.3165801e-06 -6.1160932e-06 5.4978868e-06 -390.48975 0 628700 -390.48975 -390.48975 4.1234537e-07 4.1667576e-07 4.7490972e-07 3.4545064e-07 -390.48975 0 628800 -390.48975 -390.48975 -1.0843146e-08 1.2705939e-09 -1.6638307e-08 -1.7161724e-08 -390.48975 0 628818 -390.48975 -390.48975 -1.9456433e-09 4.3639986e-10 -4.3460978e-09 -1.9272319e-09 -390.48975 0 Loop time of 0.877428 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488572519 -390.489753661 -390.489753661 Force two-norm initial, final = 0.400877 6.41127e-12 Force max component initial, final = 0.359813 5.16832e-12 Final line search alpha, max atom move = 1 5.16832e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74058 | 0.74058 | 0.74058 | 0.0 | 84.40 Neigh | 0.033382 | 0.033382 | 0.033382 | 0.0 | 3.80 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 2.89 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.11 Other | | 0.07693 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 82 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 : 628818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628818 -390.50543 -390.50543 -92.58289 -28.922876 -84.601721 -164.22407 -390.50543 0 628900 -390.50574 -390.50574 -6.5267834 -0.81189205 -9.8157643 -8.952694 -390.50574 0 629000 -390.50574 -390.50574 -0.15844453 0.012786698 -0.42976632 -0.058353968 -390.50574 0 629100 -390.50574 -390.50574 0.041295377 0.11598487 -0.072235936 0.080137194 -390.50574 0 629200 -390.50574 -390.50574 0.0022368655 -0.010588162 0.00055407356 0.016744685 -390.50574 0 629260 -390.50574 -390.50574 -0.088692657 -0.096926041 -0.076020888 -0.093131044 -390.50574 0 Loop time of 0.578322 on 1 procs for 442 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505434083 -390.505743609 -390.505743609 Force two-norm initial, final = 0.228181 0.000184893 Force max component initial, final = 0.195271 0.000115229 Final line search alpha, max atom move = 1 0.000115229 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47802 | 0.47802 | 0.47802 | 0.0 | 82.66 Neigh | 0.023759 | 0.023759 | 0.023759 | 0.0 | 4.11 Comm | 0.013294 | 0.013294 | 0.013294 | 0.0 | 2.30 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.06266 | | | 10.83 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 46 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 : 629260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629260 -390.50705 -390.50705 -13.854186 -1.4013316 -39.301459 -0.85976886 -390.50705 0 629300 -390.50705 -390.50705 -0.10879828 -0.14597841 0.076720442 -0.25713687 -390.50705 0 629400 -390.50705 -390.50705 -0.039621232 0.027574993 -0.062042889 -0.0843958 -390.50705 0 629500 -390.50705 -390.50705 -0.0087153134 -0.0078723826 -0.0059737424 -0.012299815 -390.50705 0 629600 -390.50705 -390.50705 -0.0026563784 -0.0041283383 0.00032694742 -0.0041677442 -390.50705 0 629652 -390.50705 -390.50705 0.001504909 0.0015312359 0.0014019195 0.0015815717 -390.50705 0 Loop time of 0.44505 on 1 procs for 392 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507047363 -390.507053501 -390.507053501 Force two-norm initial, final = 0.0476673 3.25492e-06 Force max component initial, final = 0.0467252 1.88027e-06 Final line search alpha, max atom move = 1 1.88027e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39883 | 0.39883 | 0.39883 | 0.0 | 89.61 Neigh | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.52 Comm | 0.010144 | 0.010144 | 0.010144 | 0.0 | 2.28 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.09 Other | | 0.0333 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 629652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629652 -390.49226 -390.49226 79.000065 43.446513 12.180024 181.37366 -390.49226 0 629700 -390.49276 -390.49276 1.5838834 3.672689 -3.5563968 4.6353578 -390.49276 0 629800 -390.49278 -390.49278 0.33684893 0.2226855 -0.12900992 0.91687122 -390.49278 0 629900 -390.49278 -390.49278 0.28727189 0.084666502 0.096494097 0.68065507 -390.49278 0 630000 -390.49278 -390.49278 0.45496868 0.20434874 0.25258627 0.90797102 -390.49278 0 630100 -390.49278 -390.49278 -0.039898591 -0.043859731 -0.035672105 -0.040163938 -390.49278 0 630200 -390.49278 -390.49278 -0.067865059 -0.11125548 -0.11060484 0.018265139 -390.49278 0 630300 -390.49278 -390.49278 -0.013338474 -0.037297142 -0.00024251477 -0.0024757646 -390.49278 0 630400 -390.49278 -390.49278 -0.0016299677 -0.0012994642 -0.0020254058 -0.001565033 -390.49278 0 630500 -390.49278 -390.49278 -6.0973134e-07 -7.6688216e-06 4.001076e-06 1.8385516e-06 -390.49278 0 630600 -390.49278 -390.49278 -7.4265211e-08 -4.9006605e-07 2.7916039e-08 2.3935438e-07 -390.49278 0 630700 -390.49278 -390.49278 -1.685251e-08 -3.4682115e-08 1.0188679e-08 -2.6064095e-08 -390.49278 0 630800 -390.49278 -390.49278 -2.0924721e-09 4.4524594e-10 -5.7426009e-09 -9.800613e-10 -390.49278 0 630900 -390.49278 -390.49278 -4.4735988e-11 1.4517127e-10 -1.0721289e-09 7.9274962e-10 -390.49278 0 630993 -390.49278 -390.49278 3.0581739e-10 2.1326771e-09 -3.4749103e-09 2.2596854e-09 -390.49278 0 Loop time of 1.8506 on 1 procs for 1341 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492255542 -390.492775798 -390.492775798 Force two-norm initial, final = 0.235573 5.57215e-12 Force max component initial, final = 0.21563 4.13173e-12 Final line search alpha, max atom move = 1 4.13173e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6019 | 1.6019 | 1.6019 | 0.0 | 86.56 Neigh | 0.024802 | 0.024802 | 0.024802 | 0.0 | 1.34 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 2.40 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.08 Other | | 0.1778 | | | 9.61 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 630993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630993 -390.46144 -390.46144 141.61567 24.993785 49.114035 350.73919 -390.46144 0 631000 -390.46271 -390.46271 -20.951993 -27.705351 -26.349657 -8.8009719 -390.46271 0 631100 -390.46316 -390.46316 0.76909975 1.1527337 0.51721236 0.63735322 -390.46316 0 631200 -390.46316 -390.46316 0.55315258 0.083866605 1.0511517 0.52443945 -390.46316 0 631300 -390.46316 -390.46316 0.13663108 0.15826426 0.13605633 0.11557267 -390.46316 0 631400 -390.46316 -390.46316 0.36748289 0.12761173 0.53487264 0.4399643 -390.46316 0 631500 -390.46316 -390.46316 0.018038063 0.042455951 -0.013110212 0.024768449 -390.46316 0 631567 -390.46316 -390.46316 -0.041887074 -0.094193426 -0.0083592262 -0.023108568 -390.46316 0 Loop time of 0.859436 on 1 procs for 574 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461439139 -390.463157205 -390.463157205 Force two-norm initial, final = 0.445281 0.000119809 Force max component initial, final = 0.417028 0.000112027 Final line search alpha, max atom move = 1 0.000112027 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72319 | 0.72319 | 0.72319 | 0.0 | 84.15 Neigh | 0.036336 | 0.036336 | 0.036336 | 0.0 | 4.23 Comm | 0.016515 | 0.016515 | 0.016515 | 0.0 | 1.92 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.08 Other | | 0.08259 | | | 9.61 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 631567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631567 -390.41774 -390.41774 205.24423 12.076352 77.814853 525.8415 -390.41774 0 631600 -390.42125 -390.42125 11.659013 14.66016 19.793213 0.52366653 -390.42125 0 631700 -390.42146 -390.42146 2.8677609 -1.5821557 6.6349971 3.5504412 -390.42146 0 631800 -390.42146 -390.42146 0.9524647 1.494136 0.78522573 0.57803243 -390.42146 0 631900 -390.42146 -390.42146 0.12236447 0.028692817 -0.031758398 0.370159 -390.42146 0 632000 -390.42146 -390.42146 -0.004128553 -0.0077846025 -0.0048604897 0.00025943309 -390.42146 0 632100 -390.42146 -390.42146 -0.0074713872 0.0093754505 -0.02143456 -0.010355052 -390.42146 0 632200 -390.42146 -390.42146 -0.00034743073 5.5893022e-05 -0.00043108717 -0.00066709804 -390.42146 0 632253 -390.42146 -390.42146 5.759611e-05 -1.677894e-06 0.00010773222 6.6734004e-05 -390.42146 0 Loop time of 1.22666 on 1 procs for 686 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417741789 -390.421460343 -390.421460343 Force two-norm initial, final = 0.664139 6.1971e-07 Force max component initial, final = 0.625336 1.28145e-07 Final line search alpha, max atom move = 1 1.28145e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 86.05 Neigh | 0.034992 | 0.034992 | 0.034992 | 0.0 | 2.85 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 1.67 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.06 Other | | 0.1146 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 78 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 : 632253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632253 -390.37015 -390.37015 312.65119 113.25523 102.01014 722.6882 -390.37015 0 632300 -390.37733 -390.37733 -9.2765809 -6.9964805 -8.8151199 -12.018142 -390.37733 0 632400 -390.3776 -390.3776 -4.9405802 -2.8089863 -8.9537948 -3.0589597 -390.3776 0 632500 -390.37761 -390.37761 -0.10048259 -1.6273964 0.18586098 1.1400876 -390.37761 0 632600 -390.37761 -390.37761 -0.34473735 -0.70500012 -0.55172945 0.22251751 -390.37761 0 632700 -390.37761 -390.37761 -0.028635953 -0.025081956 -0.031263901 -0.029562001 -390.37761 0 632800 -390.37761 -390.37761 -0.010525282 -0.010394044 -0.012192026 -0.0089897755 -390.37761 0 632813 -390.37761 -390.37761 0.040056214 -0.010283924 0.056379629 0.074072937 -390.37761 0 Loop time of 0.734777 on 1 procs for 560 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370148567 -390.377609817 -390.377609817 Force two-norm initial, final = 0.919246 0.000112844 Force max component initial, final = 0.859658 8.81059e-05 Final line search alpha, max atom move = 1 8.81059e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54899 | 0.54899 | 0.54899 | 0.0 | 74.71 Neigh | 0.07804 | 0.07804 | 0.07804 | 0.0 | 10.62 Comm | 0.032249 | 0.032249 | 0.032249 | 0.0 | 4.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.08 Other | | 0.07479 | | | 10.18 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 96 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 : 632813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632813 -390.34609 -390.34609 89.199213 32.313944 -29.347551 264.63125 -390.34609 0 632900 -390.34697 -390.34697 -3.0124767 -2.4887146 -6.1838023 -0.3649133 -390.34697 0 633000 -390.34698 -390.34698 0.04014428 -0.31165198 0.34900115 0.083083668 -390.34698 0 633100 -390.34698 -390.34698 0.1756229 -0.14295765 0.5037442 0.16608215 -390.34698 0 633200 -390.34698 -390.34698 0.52159301 0.35668116 0.31970236 0.88839552 -390.34698 0 633300 -390.34698 -390.34698 0.048262686 -0.0072554097 0.056021707 0.096021762 -390.34698 0 633400 -390.34698 -390.34698 0.070065874 0.086828771 0.11624356 0.0071252852 -390.34698 0 633500 -390.34698 -390.34698 0.084825904 0.17392648 0.12313497 -0.042583733 -390.34698 0 633600 -390.34698 -390.34698 0.001066068 0.00045176093 0.0012243423 0.0015221007 -390.34698 0 633700 -390.34698 -390.34698 0.00085980959 0.0010211406 0.00048389489 0.0010743933 -390.34698 0 633800 -390.34698 -390.34698 1.7139988e-05 -3.861962e-08 1.8276904e-05 3.3181678e-05 -390.34698 0 633831 -390.34698 -390.34698 -6.0406391e-06 -2.154248e-06 -3.3092967e-05 1.7125297e-05 -390.34698 0 Loop time of 1.10313 on 1 procs for 1018 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346093148 -390.346983757 -390.346983757 Force two-norm initial, final = 0.328996 4.46933e-08 Force max component initial, final = 0.314937 3.93932e-08 Final line search alpha, max atom move = 1 3.93932e-08 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96239 | 0.96239 | 0.96239 | 0.0 | 87.24 Neigh | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.06 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 2.36 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.09 Other | | 0.09075 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 55 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 : 633831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633831 -390.30877 -390.30877 363.5431 227.48123 105.62927 757.51881 -390.30877 0 633900 -390.31705 -390.31705 18.309983 -20.18971 47.337919 27.781741 -390.31705 0 634000 -390.3172 -390.3172 0.18218669 -0.88841566 1.5457151 -0.11073935 -390.3172 0 634100 -390.3172 -390.3172 0.13375264 0.33805918 -0.091346715 0.15454545 -390.3172 0 634200 -390.3172 -390.3172 0.51507593 0.24262044 0.46055057 0.84205677 -390.3172 0 634300 -390.3172 -390.3172 0.09920895 0.14434544 0.18964622 -0.036364813 -390.3172 0 634400 -390.3172 -390.3172 0.038364607 0.044447197 0.067101824 0.0035448009 -390.3172 0 634500 -390.3172 -390.3172 0.0060510038 0.0072571351 0.0013898209 0.0095060554 -390.3172 0 634600 -390.3172 -390.3172 -0.0053233395 -0.0047270534 0.012465997 -0.023708963 -390.3172 0 634700 -390.3172 -390.3172 0.00040562247 0.00036632572 0.00043055024 0.00041999146 -390.3172 0 634800 -390.3172 -390.3172 1.1331745e-05 1.0205272e-05 1.3293852e-05 1.049611e-05 -390.3172 0 634900 -390.3172 -390.3172 -2.4977205e-07 -2.0820771e-07 -2.8129326e-07 -2.5981519e-07 -390.3172 0 635000 -390.3172 -390.3172 -1.8388686e-09 -2.0599851e-09 -3.6799347e-09 2.2331403e-10 -390.3172 0 635062 -390.3172 -390.3172 3.5203292e-09 5.8859601e-09 7.7030662e-09 -3.0280388e-09 -390.3172 0 Loop time of 1.19029 on 1 procs for 1231 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308774581 -390.317196146 -390.317196146 Force two-norm initial, final = 0.991259 1.23593e-11 Force max component initial, final = 0.901673 9.17398e-12 Final line search alpha, max atom move = 1 9.17398e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 85.92 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.03 Comm | 0.030731 | 0.030731 | 0.030731 | 0.0 | 2.58 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.10 Other | | 0.1113 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 64 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 : 635062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635062 -390.28688 -390.28688 212.8838 107.71804 81.008629 449.92474 -390.28688 0 635100 -390.28968 -390.28968 -3.5650674 -7.7614725 0.093795679 -3.0275253 -390.28968 0 635200 -390.28978 -390.28978 -0.9836829 0.96450511 -0.75487013 -3.1606837 -390.28978 0 635300 -390.28978 -390.28978 -0.27252306 -0.926036 -0.048545879 0.1570127 -390.28978 0 635400 -390.28978 -390.28978 -0.22290857 -0.083750325 -0.08343124 -0.50154413 -390.28978 0 635500 -390.28978 -390.28978 0.0050614041 0.0062793125 -0.0058163242 0.014721224 -390.28978 0 635600 -390.28978 -390.28978 0.01203144 0.011969293 0.012260847 0.011864181 -390.28978 0 635700 -390.28978 -390.28978 1.4184947e-05 -0.00028210072 -0.00013719893 0.00046185449 -390.28978 0 635800 -390.28978 -390.28978 5.4347991e-06 -2.2336853e-06 1.1192434e-05 7.3456488e-06 -390.28978 0 635900 -390.28978 -390.28978 1.0356711e-08 -7.5805007e-09 -1.6279929e-08 5.4930564e-08 -390.28978 0 635949 -390.28978 -390.28978 -5.9895384e-10 5.3598691e-10 4.1280966e-10 -2.7456581e-09 -390.28978 0 Loop time of 0.999013 on 1 procs for 887 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286878732 -390.289778014 -390.289778014 Force two-norm initial, final = 0.585933 6.33505e-12 Force max component initial, final = 0.535844 3.27009e-12 Final line search alpha, max atom move = 1 3.27009e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87943 | 0.87943 | 0.87943 | 0.0 | 88.03 Neigh | 0.021899 | 0.021899 | 0.021899 | 0.0 | 2.19 Comm | 0.026994 | 0.026994 | 0.026994 | 0.0 | 2.70 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.09 Other | | 0.06962 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 635949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635949 -390.2556 -390.2556 164.56782 46.595486 75.659068 371.44889 -390.2556 0 636000 -390.25736 -390.25736 7.2967596 -16.706605 29.103607 9.4932771 -390.25736 0 636100 -390.25743 -390.25743 -1.70376 -0.54521373 0.4576921 -5.0237583 -390.25743 0 636200 -390.25743 -390.25743 -0.37490849 -0.74740819 -0.29903521 -0.078282072 -390.25743 0 636300 -390.25743 -390.25743 -0.48080684 -0.70250356 -0.092020751 -0.64789622 -390.25743 0 636346 -390.25743 -390.25743 -0.054983582 -0.083539202 -0.064513122 -0.016898422 -390.25743 0 Loop time of 0.44143 on 1 procs for 397 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.255599027 -390.257426647 -390.257426647 Force two-norm initial, final = 0.474933 0.000146829 Force max component initial, final = 0.442514 9.95496e-05 Final line search alpha, max atom move = 1 9.95496e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36621 | 0.36621 | 0.36621 | 0.0 | 82.96 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 7.22 Comm | 0.011743 | 0.011743 | 0.011743 | 0.0 | 2.66 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.09 Other | | 0.03116 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 636346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636346 -390.22006 -390.22006 166.42538 49.238375 76.00448 374.03329 -390.22006 0 636400 -390.22171 -390.22171 12.995488 -12.72348 54.416981 -2.7070354 -390.22171 0 636500 -390.22175 -390.22175 1.0275834 0.96267871 1.8031122 0.31695936 -390.22175 0 636600 -390.22175 -390.22175 -0.10787408 -0.006219439 -0.49402931 0.1766265 -390.22175 0 636700 -390.22175 -390.22175 -0.2086546 0.21522831 0.033273058 -0.87446516 -390.22175 0 636800 -390.22175 -390.22175 0.034705389 -0.0021879451 0.071828303 0.034475808 -390.22175 0 636900 -390.22175 -390.22175 0.010013304 -0.0053489847 0.016871515 0.018517381 -390.22175 0 636974 -390.22175 -390.22175 0.0047608876 0.0027805613 0.0062371263 0.0052649752 -390.22175 0 Loop time of 0.801142 on 1 procs for 628 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.220062297 -390.221746033 -390.221746033 Force two-norm initial, final = 0.475004 1.34903e-05 Force max component initial, final = 0.445696 7.43376e-06 Final line search alpha, max atom move = 1 7.43376e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68465 | 0.68465 | 0.68465 | 0.0 | 85.46 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 3.15 Comm | 0.016856 | 0.016856 | 0.016856 | 0.0 | 2.10 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.08 Other | | 0.07363 | | | 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: 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 = 54 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 : 636974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636974 -390.18572 -390.18572 172.87338 79.687272 69.690449 369.24241 -390.18572 0 637000 -390.18716 -390.18716 -16.675295 -75.413229 -44.47643 69.863773 -390.18716 0 637100 -390.18731 -390.18731 -0.83098962 3.0088193 -2.0794459 -3.4223422 -390.18731 0 637200 -390.18731 -390.18731 -0.50729596 -0.25127101 -0.97174897 -0.2988679 -390.18731 0 637300 -390.18731 -390.18731 -0.24567503 -0.26186663 -0.31262358 -0.16253488 -390.18731 0 637400 -390.18731 -390.18731 -0.24748477 -0.2029281 -0.16840893 -0.37111729 -390.18731 0 637500 -390.18731 -390.18731 -0.056375981 -0.043171112 -0.14293918 0.016982354 -390.18731 0 637600 -390.18731 -390.18731 -0.10325607 -0.059279883 -0.12476162 -0.1257267 -390.18731 0 637700 -390.18731 -390.18731 -0.066338198 -0.080728939 0.0098035732 -0.12808923 -390.18731 0 637800 -390.18731 -390.18731 -0.056484944 -0.059728405 -0.04215251 -0.067573918 -390.18731 0 637900 -390.18731 -390.18731 0.0053721056 0.01039688 0.0051283779 0.00059105938 -390.18731 0 638000 -390.18731 -390.18731 -0.0034849931 -0.0058958337 -0.0026260558 -0.0019330899 -390.18731 0 638100 -390.18731 -390.18731 -0.00040583564 -0.00043482467 -0.00051017977 -0.00027250248 -390.18731 0 638200 -390.18731 -390.18731 -3.5274366e-05 -5.3853146e-05 -4.776027e-06 -4.7193926e-05 -390.18731 0 638300 -390.18731 -390.18731 -3.8958349e-08 -1.0838702e-08 -1.8440572e-08 -8.7595773e-08 -390.18731 0 638400 -390.18731 -390.18731 4.7528533e-08 1.9211835e-08 6.3242672e-08 6.0131092e-08 -390.18731 0 638500 -390.18731 -390.18731 1.6671289e-09 5.3793973e-09 3.4236906e-09 -3.8017014e-09 -390.18731 0 638508 -390.18731 -390.18731 3.7030188e-10 3.0809041e-10 3.0582674e-09 -2.2554521e-09 -390.18731 0 Loop time of 2.15958 on 1 procs for 1534 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.185719791 -390.187314835 -390.187314835 Force two-norm initial, final = 0.471523 4.88632e-12 Force max component initial, final = 0.440096 3.64618e-12 Final line search alpha, max atom move = 1 3.64618e-12 Iterations, force evaluations = 1534 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7916 | 1.7916 | 1.7916 | 0.0 | 82.96 Neigh | 0.062899 | 0.062899 | 0.062899 | 0.0 | 2.91 Comm | 0.082699 | 0.082699 | 0.082699 | 0.0 | 3.83 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.03 Modify | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.09 Other | | 0.2199 | | | 10.18 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: 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 = 70 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 : 638508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638508 -390.15785 -390.15785 170.1091 115.16711 55.27641 339.88379 -390.15785 0 638600 -390.15915 -390.15915 5.8339549 -4.5466649 9.0942716 12.954258 -390.15915 0 638700 -390.15917 -390.15917 -0.83156466 -0.54828617 -0.12173699 -1.8246708 -390.15917 0 638800 -390.15917 -390.15917 -0.37991816 0.081373888 -0.6022362 -0.61889215 -390.15917 0 638900 -390.15917 -390.15917 -0.19100845 -0.17913524 0.19588219 -0.58977229 -390.15917 0 639000 -390.15917 -390.15917 -0.030596554 -0.045863679 -0.024458853 -0.021467131 -390.15917 0 639100 -390.15917 -390.15917 -0.016008081 -0.0091724875 -0.01488642 -0.023965337 -390.15917 0 639200 -390.15917 -390.15917 -0.045031669 -0.049011784 0.003107113 -0.089190337 -390.15917 0 639300 -390.15917 -390.15917 -0.0019226676 8.7143442e-07 -0.0076604198 0.0018915455 -390.15917 0 639400 -390.15917 -390.15917 -3.326357e-06 9.7147934e-06 -8.3781526e-06 -1.1315712e-05 -390.15917 0 639500 -390.15917 -390.15917 7.9289792e-09 -7.9177344e-08 9.0012309e-09 9.396305e-08 -390.15917 0 639600 -390.15917 -390.15917 -1.3751612e-09 -9.500973e-10 -1.7026121e-09 -1.4727743e-09 -390.15917 0 639609 -390.15917 -390.15917 2.1903199e-09 -9.2394565e-10 -1.604868e-09 9.0997732e-09 -390.15917 0 Loop time of 1.67448 on 1 procs for 1101 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.157845849 -390.159172098 -390.159172098 Force two-norm initial, final = 0.443001 1.14353e-11 Force max component initial, final = 0.405216 1.08495e-11 Final line search alpha, max atom move = 1 1.08495e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4266 | 1.4266 | 1.4266 | 0.0 | 85.20 Neigh | 0.040096 | 0.040096 | 0.040096 | 0.0 | 2.39 Comm | 0.04923 | 0.04923 | 0.04923 | 0.0 | 2.94 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.08 Other | | 0.157 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 84 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 : 639609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639609 -390.14038 -390.14038 145.4667 127.56917 32.952181 275.87873 -390.14038 0 639700 -390.14116 -390.14116 -0.54277614 -2.2055401 0.58191938 -0.0047076759 -390.14116 0 639800 -390.14117 -390.14117 0.28291674 0.43390342 0.72828268 -0.31343589 -390.14117 0 639900 -390.14117 -390.14117 0.2322756 0.46077801 0.37403432 -0.13798552 -390.14117 0 640000 -390.14117 -390.14117 -0.060434912 -0.048520297 -0.054333197 -0.078451242 -390.14117 0 640100 -390.14117 -390.14117 -0.0015115051 -0.0055923913 -0.0064386898 0.0074965657 -390.14117 0 640200 -390.14117 -390.14117 2.3748631e-05 -1.9664706e-05 -3.2425677e-05 0.00012333628 -390.14117 0 640300 -390.14117 -390.14117 1.1586174e-05 9.4917235e-06 8.4948474e-06 1.677195e-05 -390.14117 0 640400 -390.14117 -390.14117 1.0864764e-08 5.6861026e-08 -1.2739049e-07 1.0312376e-07 -390.14117 0 640414 -390.14117 -390.14117 -1.5869744e-08 -1.9579267e-08 -1.8275419e-08 -9.7545441e-09 -390.14117 0 Loop time of 1.03308 on 1 procs for 805 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.140376637 -390.141168415 -390.141168415 Force two-norm initial, final = 0.370262 4.09809e-11 Force max component initial, final = 0.329005 2.33524e-11 Final line search alpha, max atom move = 1 2.33524e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87303 | 0.87303 | 0.87303 | 0.0 | 84.51 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 4.38 Comm | 0.023776 | 0.023776 | 0.023776 | 0.0 | 2.30 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.09 Other | | 0.08986 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 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 : 640414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640414 -390.13437 -390.13437 80.049667 80.229304 1.8947587 158.02494 -390.13437 0 640500 -390.13455 -390.13455 -0.69821693 -0.8041817 1.4363328 -2.7268018 -390.13455 0 640600 -390.13455 -390.13455 -0.3499283 0.038796141 -0.50773907 -0.58084197 -390.13455 0 640700 -390.13455 -390.13455 -0.13582824 -0.062626278 -0.1155376 -0.22932083 -390.13455 0 640800 -390.13455 -390.13455 -0.010440198 0.024029917 -0.09220505 0.036854539 -390.13455 0 640900 -390.13455 -390.13455 -0.00030422766 -0.0021296538 0.0011253012 9.1669567e-05 -390.13455 0 641000 -390.13455 -390.13455 -0.0022525844 -0.0030128582 -0.0011908648 -0.0025540303 -390.13455 0 641100 -390.13455 -390.13455 7.6506395e-05 4.2596966e-05 0.00019171798 -4.7957606e-06 -390.13455 0 641200 -390.13455 -390.13455 -1.0390198e-05 -8.9214177e-06 -9.6981173e-06 -1.255106e-05 -390.13455 0 641300 -390.13455 -390.13455 7.0880799e-09 -7.085132e-09 2.9866672e-08 -1.5172999e-09 -390.13455 0 641400 -390.13455 -390.13455 1.8045363e-09 -1.5405546e-09 5.5722234e-09 1.3819402e-09 -390.13455 0 641409 -390.13455 -390.13455 4.8731045e-10 2.1823522e-10 8.1301471e-10 4.3068142e-10 -390.13455 0 Loop time of 1.04144 on 1 procs for 995 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.13437265 -390.134552733 -390.134552733 Force two-norm initial, final = 0.212845 2.10775e-12 Force max component initial, final = 0.188506 9.70043e-13 Final line search alpha, max atom move = 1 9.70043e-13 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91568 | 0.91568 | 0.91568 | 0.0 | 87.93 Neigh | 0.017374 | 0.017374 | 0.017374 | 0.0 | 1.67 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 2.47 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.10 Other | | 0.08135 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 641409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641409 -390.13869 -390.13869 -2.0782589 3.3993742 -26.197474 16.563323 -390.13869 0 641500 -390.13874 -390.13874 -0.044743327 0.019910428 -0.26333964 0.10919923 -390.13874 0 641600 -390.13874 -390.13874 -4.1142406e-05 0.00058802428 -0.00028563373 -0.00042581778 -390.13874 0 641700 -390.13874 -390.13874 -6.0560951e-05 -0.00013902426 -2.2145403e-05 -2.0513186e-05 -390.13874 0 641800 -390.13874 -390.13874 5.3901646e-08 -1.7182261e-07 -1.1940004e-07 4.5292759e-07 -390.13874 0 641900 -390.13874 -390.13874 -8.8743658e-09 -8.9050408e-09 -8.355419e-09 -9.3626376e-09 -390.13874 0 641977 -390.13874 -390.13874 4.9691275e-10 1.1532546e-09 3.7428716e-10 -3.6803543e-11 -390.13874 0 Loop time of 0.662439 on 1 procs for 568 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.138687787 -390.138737117 -390.138737117 Force two-norm initial, final = 0.0445556 1.74138e-12 Force max component initial, final = 0.0312549 1.37586e-12 Final line search alpha, max atom move = 1 1.37586e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58242 | 0.58242 | 0.58242 | 0.0 | 87.92 Neigh | 0.0064168 | 0.0064168 | 0.0064168 | 0.0 | 0.97 Comm | 0.014501 | 0.014501 | 0.014501 | 0.0 | 2.19 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05837 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 641977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641977 -390.15246 -390.15246 -67.520454 -52.454092 -43.686499 -106.42077 -390.15246 0 642000 -390.15288 -390.15288 -6.5940882 -1.5040285 -11.768773 -6.5094629 -390.15288 0 642100 -390.15291 -390.15291 0.12439418 0.24846136 0.040448426 0.084272766 -390.15291 0 642200 -390.15291 -390.15291 -0.13411106 -0.24213414 0.41404676 -0.57424581 -390.15291 0 642300 -390.15291 -390.15291 -0.019459504 0.013444882 -0.015623108 -0.056200285 -390.15291 0 642400 -390.15291 -390.15291 -3.8239935e-06 -0.0010563824 -0.001201628 0.0022465384 -390.15291 0 642415 -390.15291 -390.15291 0.002397737 0.012404728 0.004750213 -0.0099617302 -390.15291 0 Loop time of 0.795715 on 1 procs for 438 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.152458973 -390.152914709 -390.152914709 Force two-norm initial, final = 0.163006 2.00301e-05 Force max component initial, final = 0.126962 1.47978e-05 Final line search alpha, max atom move = 1 1.47978e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67096 | 0.67096 | 0.67096 | 0.0 | 84.32 Neigh | 0.045388 | 0.045388 | 0.045388 | 0.0 | 5.70 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 3.16 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.06 Other | | 0.05358 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 642415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642415 -390.17449 -390.17449 -103.97046 -66.645075 -49.157194 -196.10912 -390.17449 0 642500 -390.17546 -390.17546 0.48216976 -0.64440319 1.878935 0.21197749 -390.17546 0 642600 -390.17547 -390.17547 0.24055838 0.30494809 0.22700098 0.18972608 -390.17547 0 642700 -390.17547 -390.17547 0.016019859 -0.016872929 0.0073332729 0.057599233 -390.17547 0 642800 -390.17547 -390.17547 0.0012810093 0.0027168971 5.3403133e-06 0.0011207906 -390.17547 0 642900 -390.17547 -390.17547 7.9532211e-05 0.00017914442 4.3069984e-05 1.6382234e-05 -390.17547 0 643000 -390.17547 -390.17547 0.00077257116 0.00096979664 0.00066837005 0.00067954678 -390.17547 0 643100 -390.17547 -390.17547 9.7173217e-07 2.406273e-06 -5.0116101e-06 5.5205337e-06 -390.17547 0 643200 -390.17547 -390.17547 -2.870675e-09 8.1329582e-09 -2.6397548e-09 -1.4105228e-08 -390.17547 0 643298 -390.17547 -390.17547 -1.3919159e-09 -3.8082167e-10 -2.4065266e-09 -1.3883994e-09 -390.17547 0 Loop time of 1.35547 on 1 procs for 883 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.174493677 -390.175473025 -390.175473025 Force two-norm initial, final = 0.268925 3.91779e-12 Force max component initial, final = 0.233927 2.86998e-12 Final line search alpha, max atom move = 1 2.86998e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 86.66 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 1.88 Comm | 0.040474 | 0.040474 | 0.040474 | 0.0 | 2.99 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.07 Other | | 0.1137 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 643298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643298 -390.20222 -390.20222 -119.65623 -56.026554 -49.717847 -253.22428 -390.20222 0 643300 -390.20228 -390.20228 -28.999715 -55.255388 -57.440258 25.696501 -390.20228 0 643400 -390.20354 -390.20354 7.9001211 3.4382927 11.73837 8.5237006 -390.20354 0 643500 -390.20355 -390.20355 -3.3117711 -4.0395239 -2.4185517 -3.4772377 -390.20355 0 643600 -390.20355 -390.20355 -0.13972434 -0.25785627 -0.10450673 -0.056810031 -390.20355 0 643671 -390.20355 -390.20355 0.052376077 -0.0049439896 0.063002374 0.099069848 -390.20355 0 Loop time of 0.853083 on 1 procs for 373 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.202224323 -390.203549756 -390.203549756 Force two-norm initial, final = 0.331534 0.000143206 Force max component initial, final = 0.301991 0.000118145 Final line search alpha, max atom move = 1 0.000118145 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67616 | 0.67616 | 0.67616 | 0.0 | 79.26 Neigh | 0.081866 | 0.081866 | 0.081866 | 0.0 | 9.60 Comm | 0.041355 | 0.041355 | 0.041355 | 0.0 | 4.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.0532 | | | 6.24 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 643671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643671 -390.23214 -390.23214 -130.15632 -48.838565 -49.841039 -291.78936 -390.23214 0 643700 -390.23356 -390.23356 1.0864119 3.2431277 -4.2823397 4.2984477 -390.23356 0 643800 -390.23368 -390.23368 -1.3966704 -1.1711314 -0.66474879 -2.354131 -390.23368 0 643900 -390.23368 -390.23368 -0.021787771 -0.090977972 0.048924635 -0.023309977 -390.23368 0 644000 -390.23368 -390.23368 0.054976958 0.074979772 0.028896487 0.061054614 -390.23368 0 644100 -390.23368 -390.23368 0.0069646013 0.0041054714 0.01163286 0.0051554721 -390.23368 0 644200 -390.23368 -390.23368 0.00043434058 0.00058511953 0.00028168442 0.0004362178 -390.23368 0 644300 -390.23368 -390.23368 -5.2699469e-07 -8.4199851e-06 5.1495473e-05 -4.4656472e-05 -390.23368 0 644400 -390.23368 -390.23368 1.9841968e-07 -1.248059e-06 3.8064073e-07 1.4626774e-06 -390.23368 0 644500 -390.23368 -390.23368 1.837525e-09 8.2581416e-09 -2.4809734e-10 -2.4974692e-09 -390.23368 0 644529 -390.23368 -390.23368 -3.8308014e-09 -6.8877253e-09 -1.6414355e-09 -2.9632433e-09 -390.23368 0 Loop time of 1.10139 on 1 procs for 858 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.232140664 -390.23367911 -390.23367911 Force two-norm initial, final = 0.374697 9.6222e-12 Force max component initial, final = 0.347902 8.21022e-12 Final line search alpha, max atom move = 1 8.21022e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9072 | 0.9072 | 0.9072 | 0.0 | 82.37 Neigh | 0.054728 | 0.054728 | 0.054728 | 0.0 | 4.97 Comm | 0.037279 | 0.037279 | 0.037279 | 0.0 | 3.38 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.08 Other | | 0.1011 | | | 9.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 66 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 : 644529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644529 -390.26139 -390.26139 -159.1504 -78.428727 -54.181429 -344.84103 -390.26139 0 644600 -390.26333 -390.26333 -20.472 -19.452381 -14.627715 -27.335903 -390.26333 0 644700 -390.26338 -390.26338 0.128697 -0.040115447 -0.0003508936 0.42655734 -390.26338 0 644800 -390.26338 -390.26338 0.97636419 0.19597695 2.1180289 0.61508669 -390.26338 0 644900 -390.26338 -390.26338 0.0010702496 0.0071596723 0.0016607629 -0.0056096865 -390.26338 0 645000 -390.26338 -390.26338 -0.01003284 -0.033225399 -0.01398175 0.017108628 -390.26338 0 645100 -390.26338 -390.26338 -0.018077868 -0.012613895 -0.020940551 -0.020679157 -390.26338 0 645200 -390.26338 -390.26338 -0.001063001 0.00020338809 0.0020686701 -0.0054610611 -390.26338 0 645300 -390.26338 -390.26338 -6.923006e-06 -1.2464216e-05 -3.9473701e-06 -4.3574315e-06 -390.26338 0 645400 -390.26338 -390.26338 1.4893083e-08 1.020058e-07 8.5590995e-08 -1.4291754e-07 -390.26338 0 645500 -390.26338 -390.26338 1.6161772e-09 -5.6448599e-10 1.2923089e-09 4.1207087e-09 -390.26338 0 645541 -390.26338 -390.26338 -2.1755258e-09 -3.4757374e-09 6.4425508e-10 -3.695095e-09 -390.26338 0 Loop time of 1.28577 on 1 procs for 1012 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.261386439 -390.263381985 -390.263381985 Force two-norm initial, final = 0.443952 8.03041e-12 Force max component initial, final = 0.411056 4.40456e-12 Final line search alpha, max atom move = 1 4.40456e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 86.21 Neigh | 0.025369 | 0.025369 | 0.025369 | 0.0 | 1.97 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 3.17 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.08 Other | | 0.1099 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 645541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645541 -390.29051 -390.29051 -225.06762 -143.96394 -65.187845 -466.05107 -390.29051 0 645600 -390.2942 -390.2942 -1.58876 -18.054232 11.451504 1.8364481 -390.2942 0 645700 -390.29441 -390.29441 3.0924192 1.7899568 4.4248327 3.0624681 -390.29441 0 645800 -390.29441 -390.29441 -0.29137657 -0.54570928 0.071431945 -0.39985236 -390.29441 0 645900 -390.29441 -390.29441 -0.063864471 -0.058644168 -0.12357241 -0.0093768306 -390.29441 0 646000 -390.29441 -390.29441 0.086030004 0.052702746 0.16906641 0.036320854 -390.29441 0 646100 -390.29441 -390.29441 0.050672189 0.021462677 0.19377486 -0.063220968 -390.29441 0 646151 -390.29441 -390.29441 -0.055131336 -0.00047923068 -0.091278187 -0.073636589 -390.29441 0 Loop time of 0.639687 on 1 procs for 610 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290514242 -390.29441257 -390.29441257 Force two-norm initial, final = 0.607207 0.000139973 Force max component initial, final = 0.555374 0.000108717 Final line search alpha, max atom move = 1 0.000108717 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53776 | 0.53776 | 0.53776 | 0.0 | 84.07 Neigh | 0.030778 | 0.030778 | 0.030778 | 0.0 | 4.81 Comm | 0.018018 | 0.018018 | 0.018018 | 0.0 | 2.82 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.10 Other | | 0.05237 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 74 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 : 646151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646151 -390.3299 -390.3299 -351.20053 -227.37328 -87.200724 -739.02758 -390.3299 0 646200 -390.34045 -390.34045 -16.663457 11.174218 -20.766785 -40.397806 -390.34045 0 646300 -390.34085 -390.34085 -4.4454671 -10.001776 -5.0023585 1.6677327 -390.34085 0 646400 -390.34085 -390.34085 1.2278007 0.5231213 2.1178414 1.0424394 -390.34085 0 646500 -390.34085 -390.34085 0.32106261 0.38293906 0.78918804 -0.20893927 -390.34085 0 646600 -390.34086 -390.34086 0.17205553 0.49000944 0.23810219 -0.21194504 -390.34086 0 646700 -390.34086 -390.34086 -0.20018785 0.02327003 -0.5205838 -0.10324979 -390.34086 0 646800 -390.34086 -390.34086 -0.13100127 -0.31182502 -0.34830646 0.26712767 -390.34086 0 646900 -390.34086 -390.34086 -0.011320364 0.0084019818 -0.039271388 -0.0030916871 -390.34086 0 646998 -390.34086 -390.34086 -0.020217911 -0.058526238 -0.021818523 0.019691028 -390.34086 0 Loop time of 1.00902 on 1 procs for 847 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329903025 -390.340855471 -390.340855471 Force two-norm initial, final = 0.958387 8.63989e-05 Force max component initial, final = 0.880243 6.96605e-05 Final line search alpha, max atom move = 1 6.96605e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8524 | 0.8524 | 0.8524 | 0.0 | 84.48 Neigh | 0.028121 | 0.028121 | 0.028121 | 0.0 | 2.79 Comm | 0.036901 | 0.036901 | 0.036901 | 0.0 | 3.66 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.10 Other | | 0.09046 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 64 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 : 646998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646998 -390.39751 -390.39751 -296.37741 -98.679943 -66.572536 -723.87975 -390.39751 0 647000 -390.39792 -390.39792 -73.73887 -117.69442 -126.87006 23.347868 -390.39792 0 647100 -390.40526 -390.40526 -9.4869874 -10.869844 5.6776539 -23.268772 -390.40526 0 647200 -390.40535 -390.40535 -1.4307663 -1.7681314 -1.8303531 -0.69381425 -390.40535 0 647300 -390.40535 -390.40535 -0.53685614 -0.10645763 -0.60779812 -0.89631267 -390.40535 0 647400 -390.40535 -390.40535 0.74970102 -0.0072364687 1.2354942 1.0208453 -390.40535 0 647500 -390.40535 -390.40535 0.14660393 0.22700306 0.21937606 -0.0065673272 -390.40535 0 647600 -390.40535 -390.40535 0.23822768 -0.054302207 0.29001916 0.47896608 -390.40535 0 647700 -390.40535 -390.40535 0.14670108 0.10114775 0.20424867 0.13470682 -390.40535 0 647800 -390.40535 -390.40535 -0.073752092 0.062543366 -0.22900436 -0.054795282 -390.40535 0 647900 -390.40535 -390.40535 0.014817666 0.013535059 0.022641407 0.0082765319 -390.40535 0 648000 -390.40535 -390.40535 0.0052407012 0.0074384646 0.0037950977 0.0044885413 -390.40535 0 648100 -390.40535 -390.40535 2.3572523e-05 3.4338123e-05 0.00029851314 -0.00026213369 -390.40535 0 648200 -390.40535 -390.40535 6.324883e-05 6.0709851e-05 6.0544954e-05 6.8491684e-05 -390.40535 0 648300 -390.40535 -390.40535 4.9947069e-08 -9.0065467e-07 -9.4025482e-08 1.1445214e-06 -390.40535 0 648400 -390.40535 -390.40535 -1.8643481e-08 -1.5769056e-08 -3.6567171e-08 -3.5942167e-09 -390.40535 0 648466 -390.40535 -390.40535 2.9018208e-09 3.2682925e-09 1.6084859e-09 3.8286841e-09 -390.40535 0 Loop time of 1.62246 on 1 procs for 1468 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397505491 -390.405351286 -390.405351286 Force two-norm initial, final = 0.906523 6.52531e-12 Force max component initial, final = 0.861494 4.55723e-12 Final line search alpha, max atom move = 1 4.55723e-12 Iterations, force evaluations = 1468 2936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 84.59 Neigh | 0.055603 | 0.055603 | 0.055603 | 0.0 | 3.43 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 2.53 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.10 Other | | 0.1514 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 98 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 : 648466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648466 -390.46558 -390.46558 -181.8758 -4.5531479 -23.147134 -517.92712 -390.46558 0 648500 -390.46882 -390.46882 -47.275997 -70.934954 -18.875951 -52.017085 -390.46882 0 648600 -390.46905 -390.46905 -8.3481463 -12.21605 -4.7798561 -8.0485325 -390.46905 0 648700 -390.46906 -390.46906 -3.1719354 -2.8478248 -3.2554805 -3.4125009 -390.46906 0 648800 -390.46906 -390.46906 -0.089641812 -0.081623029 -0.070672071 -0.11663034 -390.46906 0 648900 -390.46906 -390.46906 0.013268438 0.02418409 -0.01629822 0.031919445 -390.46906 0 649000 -390.46906 -390.46906 0.00072693271 0.0023817807 0.0025656001 -0.0027665827 -390.46906 0 649100 -390.46906 -390.46906 0.00030280481 0.0003903001 2.9316959e-05 0.00048879737 -390.46906 0 649200 -390.46906 -390.46906 0.0028465601 0.0016990339 0.0011975895 0.0056430569 -390.46906 0 649254 -390.46906 -390.46906 -0.00036726061 -0.00036721104 -0.00043542324 -0.00029914754 -390.46906 0 Loop time of 1.08654 on 1 procs for 788 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465583929 -390.46905961 -390.46905961 Force two-norm initial, final = 0.642097 7.79458e-07 Force max component initial, final = 0.616072 5.17775e-07 Final line search alpha, max atom move = 1 5.17775e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93983 | 0.93983 | 0.93983 | 0.0 | 86.50 Neigh | 0.038902 | 0.038902 | 0.038902 | 0.0 | 3.58 Comm | 0.022531 | 0.022531 | 0.022531 | 0.0 | 2.07 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.08 Other | | 0.08431 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 649254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649254 -390.52035 -390.52035 -113.71431 -19.728642 17.354273 -338.76856 -390.52035 0 649300 -390.52174 -390.52174 3.452634 2.9112402 3.4830599 3.9636018 -390.52174 0 649400 -390.52179 -390.52179 -0.18236593 -0.38470087 -0.21195775 0.049560826 -390.52179 0 649500 -390.52179 -390.52179 -0.0086359916 -0.046752369 -0.0098984999 0.030742894 -390.52179 0 649600 -390.52179 -390.52179 -0.05796884 -0.11409717 -0.03967753 -0.020131818 -390.52179 0 649628 -390.52179 -390.52179 -0.005598694 0.01174503 -0.011876309 -0.016664803 -390.52179 0 Loop time of 0.365168 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520354508 -390.52178787 -390.52178787 Force two-norm initial, final = 0.42098 3.50118e-05 Force max component initial, final = 0.402858 1.98203e-05 Final line search alpha, max atom move = 1 1.98203e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3003 | 0.3003 | 0.3003 | 0.0 | 82.24 Neigh | 0.026754 | 0.026754 | 0.026754 | 0.0 | 7.33 Comm | 0.010257 | 0.010257 | 0.010257 | 0.0 | 2.81 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.02741 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 649628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649628 -390.55886 -390.55886 -44.577556 -15.494413 53.81248 -172.05073 -390.55886 0 649700 -390.55921 -390.55921 -2.1271236 -7.2991501 -8.5262453 9.4440244 -390.55921 0 649800 -390.55922 -390.55922 0.79976053 0.37301454 1.306184 0.72008308 -390.55922 0 649900 -390.55922 -390.55922 0.0046824814 0.067444297 0.086060523 -0.13945738 -390.55922 0 650000 -390.55922 -390.55922 -0.044843234 -0.045639175 -0.027225844 -0.061664684 -390.55922 0 650100 -390.55922 -390.55922 -3.725347e-05 0.00079995034 0.00018753757 -0.0010992483 -390.55922 0 650200 -390.55922 -390.55922 0.00031694801 0.00048788247 0.0002612442 0.00020171735 -390.55922 0 650211 -390.55922 -390.55922 -0.00066758791 -0.00086668479 -0.0005892671 -0.00054681184 -390.55922 0 Loop time of 0.706555 on 1 procs for 583 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.558862984 -390.559217635 -390.559217635 Force two-norm initial, final = 0.222677 1.40938e-06 Force max component initial, final = 0.204568 1.03042e-06 Final line search alpha, max atom move = 1 1.03042e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58952 | 0.58952 | 0.58952 | 0.0 | 83.44 Neigh | 0.013605 | 0.013605 | 0.013605 | 0.0 | 1.93 Comm | 0.042845 | 0.042845 | 0.042845 | 0.0 | 6.06 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05988 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 32 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 : 650211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650211 -390.58032 -390.58032 28.588813 22.975327 83.405103 -20.613991 -390.58032 0 650300 -390.58033 -390.58033 0.35762025 0.86674745 0.17948636 0.026626944 -390.58033 0 650400 -390.58033 -390.58033 0.057210499 0.099695954 0.0162291 0.055706444 -390.58033 0 650500 -390.58033 -390.58033 -0.014500626 0.010988806 -0.025908554 -0.028582131 -390.58033 0 650600 -390.58033 -390.58033 -0.022115975 -0.038085678 0.0020648917 -0.03032714 -390.58033 0 650700 -390.58033 -390.58033 -0.00081182592 -0.00045817872 -0.0012593057 -0.0007179933 -390.58033 0 650732 -390.58033 -390.58033 -0.00081322576 -0.00081677789 -0.0010108265 -0.00061207288 -390.58033 0 Loop time of 1.06851 on 1 procs for 521 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580319986 -390.58032725 -390.58032725 Force two-norm initial, final = 0.105792 1.85532e-06 Force max component initial, final = 0.0991625 1.20173e-06 Final line search alpha, max atom move = 1 1.20173e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90895 | 0.90895 | 0.90895 | 0.0 | 85.07 Neigh | 0.013664 | 0.013664 | 0.013664 | 0.0 | 1.28 Comm | 0.054995 | 0.054995 | 0.054995 | 0.0 | 5.15 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.09017 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 650732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650732 -390.58451 -390.58451 68.009598 13.61071 98.950202 91.46788 -390.58451 0 650800 -390.58472 -390.58472 -1.785708 -2.5866473 -2.3548627 -0.41561401 -390.58472 0 650900 -390.58472 -390.58472 -0.15982149 -0.33775217 -0.085421839 -0.056290472 -390.58472 0 651000 -390.58472 -390.58472 -0.17841872 -0.10985473 -0.21556727 -0.20983418 -390.58472 0 651100 -390.58472 -390.58472 -0.306964 -0.33690417 -0.071652503 -0.51233533 -390.58472 0 651200 -390.58472 -390.58472 0.0040854985 0.013868509 0.0038185601 -0.0054305736 -390.58472 0 651300 -390.58472 -390.58472 0.010608401 0.0082465012 0.011298348 0.012280354 -390.58472 0 651400 -390.58472 -390.58472 0.0010507903 0.0024260978 0.0036531378 -0.0029268646 -390.58472 0 651500 -390.58472 -390.58472 0.004782829 0.0069780749 0.0024471042 0.0049233079 -390.58472 0 651600 -390.58472 -390.58472 1.5382806e-05 3.1485617e-05 2.5255016e-06 1.2137298e-05 -390.58472 0 651700 -390.58472 -390.58472 -1.4248885e-08 1.8390944e-08 -6.3975169e-08 2.8375714e-09 -390.58472 0 651800 -390.58472 -390.58472 3.1925353e-08 2.4405401e-08 1.183956e-08 5.9531099e-08 -390.58472 0 651900 -390.58472 -390.58472 -1.1908787e-08 -1.261398e-08 -1.7398652e-08 -5.7137277e-09 -390.58472 0 651939 -390.58472 -390.58472 5.6072797e-09 9.0887485e-09 5.1129796e-09 2.620111e-09 -390.58472 0 Loop time of 1.39777 on 1 procs for 1207 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.584511357 -390.584717817 -390.584717817 Force two-norm initial, final = 0.168231 1.38088e-11 Force max component initial, final = 0.117649 1.08078e-11 Final line search alpha, max atom move = 1 1.08078e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 88.66 Neigh | 0.018448 | 0.018448 | 0.018448 | 0.0 | 1.32 Comm | 0.03035 | 0.03035 | 0.03035 | 0.0 | 2.17 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.09 Other | | 0.1082 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 651939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651939 -390.57055 -390.57055 95.340177 -16.229594 108.67422 193.57591 -390.57055 0 652000 -390.57125 -390.57125 -0.55143213 -1.8597362 0.38700906 -0.18156927 -390.57125 0 652100 -390.57127 -390.57127 0.10730933 0.15174833 0.17759243 -0.0074127684 -390.57127 0 652200 -390.57127 -390.57127 0.16832146 0.15274197 0.16070896 0.19151345 -390.57127 0 652300 -390.57127 -390.57127 -0.010799365 0.010710587 -0.046858011 0.0037493279 -390.57127 0 652329 -390.57127 -390.57127 0.023120147 -0.0066563208 0.024590824 0.051425936 -390.57127 0 Loop time of 0.385799 on 1 procs for 390 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.570551116 -390.571266313 -390.571266313 Force two-norm initial, final = 0.278863 0.000115058 Force max component initial, final = 0.230177 6.11486e-05 Final line search alpha, max atom move = 1 6.11486e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33458 | 0.33458 | 0.33458 | 0.0 | 86.72 Neigh | 0.010561 | 0.010561 | 0.010561 | 0.0 | 2.74 Comm | 0.0099807 | 0.0099807 | 0.0099807 | 0.0 | 2.59 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.10 Other | | 0.03022 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 652329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652329 -390.53886 -390.53886 145.50362 11.57245 103.74234 321.19606 -390.53886 0 652400 -390.54056 -390.54056 -8.4968321 -18.296007 0.43751939 -7.6320088 -390.54056 0 652500 -390.54059 -390.54059 0.02161623 0.015596459 0.030857697 0.018394535 -390.54059 0 652600 -390.54059 -390.54059 0.01571547 -0.13446999 -0.066798277 0.24841467 -390.54059 0 652700 -390.54059 -390.54059 -0.00087853754 0.0024708619 -0.001443619 -0.0036628555 -390.54059 0 652800 -390.54059 -390.54059 -3.0503222e-06 -3.6510658e-06 -1.0851561e-05 5.3516605e-06 -390.54059 0 652900 -390.54059 -390.54059 -2.1228389e-05 -2.7163608e-05 -1.6166563e-05 -2.0354997e-05 -390.54059 0 653000 -390.54059 -390.54059 -1.2353942e-07 -9.0272685e-08 -1.508291e-07 -1.2951648e-07 -390.54059 0 653022 -390.54059 -390.54059 5.0467092e-09 9.8859331e-09 1.3381935e-08 -8.1277407e-09 -390.54059 0 Loop time of 0.80469 on 1 procs for 693 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.538856671 -390.540593696 -390.540593696 Force two-norm initial, final = 0.422158 4.5426e-11 Force max component initial, final = 0.381977 1.59163e-11 Final line search alpha, max atom move = 1 1.59163e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68329 | 0.68329 | 0.68329 | 0.0 | 84.91 Neigh | 0.032884 | 0.032884 | 0.032884 | 0.0 | 4.09 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.37 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.0686 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 653022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653022 -390.49727 -390.49727 214.47055 86.481634 85.663983 471.26602 -390.49727 0 653100 -390.50101 -390.50101 -28.720868 -48.770802 -53.773116 16.381313 -390.50101 0 653200 -390.50104 -390.50104 -1.2037165 -1.2342575 -1.3820489 -0.99484326 -390.50104 0 653300 -390.50104 -390.50104 0.029251453 0.032064819 0.11692832 -0.061238778 -390.50104 0 653400 -390.50104 -390.50104 -0.00064434061 -0.0085648677 0.011348124 -0.0047162783 -390.50104 0 653500 -390.50104 -390.50104 2.0122875e-08 1.9517677e-07 -1.5761149e-07 2.2803343e-08 -390.50104 0 653516 -390.50104 -390.50104 -4.9768944e-08 -4.925677e-07 4.1334206e-08 3.0192667e-07 -390.50104 0 Loop time of 0.483739 on 1 procs for 494 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497271249 -390.501043864 -390.501043864 Force two-norm initial, final = 0.60555 2.62351e-09 Force max component initial, final = 0.560563 5.86136e-10 Final line search alpha, max atom move = 1 5.86136e-10 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39678 | 0.39678 | 0.39678 | 0.0 | 82.02 Neigh | 0.034677 | 0.034677 | 0.034677 | 0.0 | 7.17 Comm | 0.014112 | 0.014112 | 0.014112 | 0.0 | 2.92 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.10 Other | | 0.03762 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 80 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 : 653516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653516 -390.46011 -390.46011 271.43848 153.87448 63.546736 596.89422 -390.46011 0 653600 -390.46643 -390.46643 25.603353 12.396881 9.2070764 55.206102 -390.46643 0 653700 -390.46654 -390.46654 -0.84690924 0.50828334 -1.8283082 -1.2207029 -390.46654 0 653800 -390.46654 -390.46654 -1.0132916 -0.40337894 -0.30202483 -2.334471 -390.46654 0 653900 -390.46654 -390.46654 1.2894034 2.3387192 2.2280409 -0.69854994 -390.46654 0 654000 -390.46654 -390.46654 0.30309786 0.17709282 0.0031363396 0.72906443 -390.46654 0 654100 -390.46654 -390.46654 0.13631588 0.095046263 0.32596824 -0.012066851 -390.46654 0 654200 -390.46654 -390.46654 0.052695644 -0.020957913 0.068468981 0.11057586 -390.46654 0 654300 -390.46654 -390.46654 -0.00073585805 -0.00070484046 -0.0015486893 4.5955645e-05 -390.46654 0 654400 -390.46654 -390.46654 8.9217373e-06 9.4949106e-05 -4.182387e-05 -2.6360024e-05 -390.46654 0 654470 -390.46654 -390.46654 1.3900263e-07 4.8117842e-06 -2.9012675e-06 -1.4935088e-06 -390.46654 0 Loop time of 1.17788 on 1 procs for 954 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460106454 -390.466542594 -390.466542594 Force two-norm initial, final = 0.767905 7.6484e-09 Force max component initial, final = 0.71025 5.72809e-09 Final line search alpha, max atom move = 1 5.72809e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.032 | 1.032 | 1.032 | 0.0 | 87.61 Neigh | 0.034164 | 0.034164 | 0.034164 | 0.0 | 2.90 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 2.36 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.09 Other | | 0.08271 | | | 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: 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 = 82 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 : 654470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654470 -390.43878 -390.43878 219.02205 139.35001 30.807834 486.9083 -390.43878 0 654500 -390.44197 -390.44197 14.46298 14.816421 19.781956 8.7905627 -390.44197 0 654600 -390.44226 -390.44226 6.8187764 17.969484 -1.0435589 3.5304045 -390.44226 0 654700 -390.44227 -390.44227 -0.59318563 -0.26183728 -0.64746473 -0.87025487 -390.44227 0 654800 -390.44227 -390.44227 -0.039541416 0.14066057 -0.1841432 -0.075141615 -390.44227 0 654900 -390.44227 -390.44227 0.049791502 0.036382559 0.093263734 0.019728212 -390.44227 0 655000 -390.44227 -390.44227 0.028618843 0.032274115 0.02839056 0.025191854 -390.44227 0 655100 -390.44227 -390.44227 0.026284282 0.030437044 0.02365369 0.024762113 -390.44227 0 655200 -390.44227 -390.44227 -0.0057820682 -0.0055982618 -0.0056639694 -0.0060839734 -390.44227 0 655300 -390.44227 -390.44227 0.00010438262 -0.00019815776 0.00022229537 0.00028901025 -390.44227 0 655400 -390.44227 -390.44227 -1.9630867e-05 -2.2717137e-05 -1.2326674e-05 -2.3848792e-05 -390.44227 0 655500 -390.44227 -390.44227 6.7618938e-09 -2.5615703e-08 -1.0974944e-09 4.6998879e-08 -390.44227 0 655600 -390.44227 -390.44227 -1.1997281e-08 -2.6058772e-08 4.1636724e-09 -1.4096745e-08 -390.44227 0 655610 -390.44227 -390.44227 -1.3582411e-08 -1.811981e-08 -1.8306869e-08 -4.3205553e-09 -390.44227 0 Loop time of 1.23502 on 1 procs for 1140 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438783646 -390.44227043 -390.44227043 Force two-norm initial, final = 0.627295 3.34021e-11 Force max component initial, final = 0.579678 2.1805e-11 Final line search alpha, max atom move = 1 2.1805e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 84.38 Neigh | 0.039063 | 0.039063 | 0.039063 | 0.0 | 3.16 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 3.37 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.10 Other | | 0.1108 | | | 8.97 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: 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 = 79 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 : 655610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655610 -390.41548 -390.41548 44.283037 -21.751834 -6.3126755 160.91362 -390.41548 0 655700 -390.41581 -390.41581 -7.8810576 -5.3421559 -9.8139419 -8.4870749 -390.41581 0 655800 -390.41581 -390.41581 -0.077154527 -0.017923647 -0.31842465 0.10488471 -390.41581 0 655900 -390.41581 -390.41581 -0.008352673 -0.023734651 -0.0017249852 0.00040161727 -390.41581 0 656000 -390.41581 -390.41581 0.0102302 0.027806185 0.00084081494 0.002043601 -390.41581 0 656100 -390.41581 -390.41581 0.00020630239 -0.0010964723 0.00095636915 0.00075901032 -390.41581 0 656200 -390.41581 -390.41581 0.00019190528 0.00030339495 9.2577968e-05 0.00017974291 -390.41581 0 656300 -390.41581 -390.41581 3.0412563e-05 1.1925285e-05 2.5137484e-05 5.417492e-05 -390.41581 0 656400 -390.41581 -390.41581 -7.9727418e-09 4.5916552e-08 -9.0575614e-08 2.0740837e-08 -390.41581 0 656440 -390.41581 -390.41581 -3.8919321e-08 -5.3674603e-08 -1.7797997e-08 -4.5285364e-08 -390.41581 0 Loop time of 0.82638 on 1 procs for 830 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415482489 -390.415811817 -390.415811817 Force two-norm initial, final = 0.20091 8.85355e-11 Force max component initial, final = 0.191637 6.393e-11 Final line search alpha, max atom move = 1 6.393e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67961 | 0.67961 | 0.67961 | 0.0 | 82.24 Neigh | 0.030431 | 0.030431 | 0.030431 | 0.0 | 3.68 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 2.42 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.09539 | | | 11.54 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: 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 = 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 : 656440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656440 -390.38351 -390.38351 -19.958605 -91.201604 -18.507913 49.833701 -390.38351 0 656500 -390.38353 -390.38353 -0.29766722 -0.50018354 -0.039324729 -0.3534934 -390.38353 0 656600 -390.38353 -390.38353 -0.090619313 -0.058755711 -0.0484668 -0.16463543 -390.38353 0 656700 -390.38353 -390.38353 -0.1105191 -0.020162201 -0.1951308 -0.11626429 -390.38353 0 656800 -390.38353 -390.38353 -0.10246893 -0.062068525 -0.10135869 -0.14397957 -390.38353 0 656900 -390.38353 -390.38353 -0.013798313 -0.026420389 -0.017051036 0.0020764869 -390.38353 0 656954 -390.38353 -390.38353 -0.0042252956 -0.0028433866 -0.0012939626 -0.0085385378 -390.38353 0 Loop time of 0.484539 on 1 procs for 514 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383507776 -390.383532061 -390.383532061 Force two-norm initial, final = 0.126162 1.10455e-05 Force max component initial, final = 0.108622 1.01684e-05 Final line search alpha, max atom move = 1 1.01684e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42937 | 0.42937 | 0.42937 | 0.0 | 88.62 Neigh | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.38 Comm | 0.012351 | 0.012351 | 0.012351 | 0.0 | 2.55 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.11 Other | | 0.04031 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 656954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656954 -390.34871 -390.34871 -25.597035 -104.18454 -13.626196 41.019635 -390.34871 0 657000 -390.34872 -390.34872 0.25593341 0.50681496 -0.30247762 0.56346287 -390.34872 0 657084 -390.34872 -390.34872 -0.010439864 -0.0034354457 -0.026588311 -0.0012958367 -390.34872 0 Loop time of 0.115628 on 1 procs for 130 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348708486 -390.348724386 -390.348724386 Force two-norm initial, final = 0.134494 6.18003e-05 Force max component initial, final = 0.124081 3.16644e-05 Final line search alpha, max atom move = 1 3.16644e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099547 | 0.099547 | 0.099547 | 0.0 | 86.09 Neigh | 0.0035291 | 0.0035291 | 0.0035291 | 0.0 | 3.05 Comm | 0.0031643 | 0.0031643 | 0.0031643 | 0.0 | 2.74 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.11 Other | | 0.009238 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 657084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657084 -390.31683 -390.31683 3.3687874 -74.533125 1.5574414 83.082046 -390.31683 0 657100 -390.31685 -390.31685 -7.3860722 0.6024556 -17.111131 -5.6495415 -390.31685 0 657200 -390.31686 -390.31686 -0.61549783 -1.0104296 -1.1619356 0.32587176 -390.31686 0 657300 -390.31686 -390.31686 -0.38606019 -0.46457534 -0.90275739 0.20915214 -390.31686 0 657400 -390.31686 -390.31686 -0.090743719 -0.061757411 -0.38520629 0.17473255 -390.31686 0 657500 -390.31686 -390.31686 0.17675219 0.072741157 0.14239133 0.31512409 -390.31686 0 657600 -390.31686 -390.31686 0.00023649968 0.00092496798 0.0004385664 -0.00065403532 -390.31686 0 657700 -390.31686 -390.31686 0.00068168219 0.00040932669 0.00025734805 0.0013783718 -390.31686 0 657800 -390.31686 -390.31686 7.2677729e-07 -7.2800012e-06 9.9683057e-06 -5.0797256e-07 -390.31686 0 657900 -390.31686 -390.31686 8.0677235e-09 1.4801288e-08 8.9093572e-09 4.9252525e-10 -390.31686 0 658000 -390.31686 -390.31686 1.3091716e-09 1.1763175e-08 5.0895974e-10 -8.34462e-09 -390.31686 0 658049 -390.31686 -390.31686 3.7149538e-09 -1.6420652e-10 3.6123392e-09 7.6967287e-09 -390.31686 0 Loop time of 0.945224 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316826363 -390.316859349 -390.316859349 Force two-norm initial, final = 0.133309 1.0217e-11 Force max component initial, final = 0.0989452 9.16539e-12 Final line search alpha, max atom move = 1 9.16539e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83277 | 0.83277 | 0.83277 | 0.0 | 88.10 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 0.42 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 2.65 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.11 Other | | 0.08226 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 658049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658049 -390.29328 -390.29328 51.474513 -6.6598351 15.380998 145.70238 -390.29328 0 658100 -390.29337 -390.29337 -2.1347852 0.23406745 -5.6966669 -0.94175616 -390.29337 0 658200 -390.29338 -390.29338 -0.8573574 -1.1280253 -0.72394776 -0.72009914 -390.29338 0 658300 -390.29338 -390.29338 -0.11136905 -0.030569437 -0.21414438 -0.089393335 -390.29338 0 658400 -390.29338 -390.29338 0.013861577 -0.0085931647 0.043254652 0.0069232428 -390.29338 0 658500 -390.29338 -390.29338 0.0028160982 0.0076143773 0.019764112 -0.018930195 -390.29338 0 658600 -390.29338 -390.29338 0.0021443227 0.0021541351 0.0020773371 0.0022014957 -390.29338 0 658700 -390.29338 -390.29338 0.00010661482 -0.00048783285 -0.00012885181 0.00093652911 -390.29338 0 658800 -390.29338 -390.29338 0.00034591438 0.00034149652 0.00033711771 0.00035912892 -390.29338 0 658900 -390.29338 -390.29338 -1.5873418e-08 6.2466145e-08 -2.4669099e-08 -8.5417301e-08 -390.29338 0 659000 -390.29338 -390.29338 1.052944e-08 -7.3871621e-09 1.5240025e-08 2.3735457e-08 -390.29338 0 659085 -390.29338 -390.29338 3.1434863e-09 8.7780783e-09 7.4935932e-10 -9.697866e-11 -390.29338 0 Loop time of 0.980566 on 1 procs for 1036 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293279297 -390.293377028 -390.293377028 Force two-norm initial, final = 0.175438 1.24832e-11 Force max component initial, final = 0.173522 1.04553e-11 Final line search alpha, max atom move = 1 1.04553e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86086 | 0.86086 | 0.86086 | 0.0 | 87.79 Neigh | 0.0087087 | 0.0087087 | 0.0087087 | 0.0 | 0.89 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 2.65 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.11 Other | | 0.08379 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 659085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659085 -390.28181 -390.28181 103.34939 76.625141 26.715915 206.7071 -390.28181 0 659100 -390.28197 -390.28197 2.0784778 -2.8943878 2.2755736 6.8542476 -390.28197 0 659200 -390.28204 -390.28204 -1.9845352 -2.5006349 -1.6520721 -1.8008985 -390.28204 0 659300 -390.28204 -390.28204 -0.3564367 -0.61661823 -0.050890961 -0.40180091 -390.28204 0 659400 -390.28204 -390.28204 0.85343197 0.40929919 0.48448788 1.6665088 -390.28204 0 659500 -390.28204 -390.28204 0.042176114 0.030058619 0.04185611 0.054613612 -390.28204 0 659544 -390.28204 -390.28204 -0.021602774 -0.017024354 -0.020727932 -0.027056035 -390.28204 0 Loop time of 0.437369 on 1 procs for 459 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28180775 -390.282036698 -390.282036698 Force two-norm initial, final = 0.265738 4.90376e-05 Force max component initial, final = 0.246194 3.2224e-05 Final line search alpha, max atom move = 1 3.2224e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36701 | 0.36701 | 0.36701 | 0.0 | 83.91 Neigh | 0.023 | 0.023 | 0.023 | 0.0 | 5.26 Comm | 0.012347 | 0.012347 | 0.012347 | 0.0 | 2.82 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.11 Other | | 0.03442 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 659544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659544 -390.28333 -390.28333 136.08682 135.07108 38.196314 234.99305 -390.28333 0 659600 -390.28363 -390.28363 0.15311731 -5.1095566 -1.5567352 7.1256438 -390.28363 0 659700 -390.28365 -390.28365 1.6037144 2.0385337 0.66713956 2.1054701 -390.28365 0 659800 -390.28365 -390.28365 0.87614875 0.57007706 1.4587523 0.59961689 -390.28365 0 659900 -390.28365 -390.28365 0.27468804 0.27094294 0.25898278 0.2941384 -390.28365 0 660000 -390.28365 -390.28365 0.011395788 -0.013662947 0.014826425 0.033023887 -390.28365 0 660100 -390.28365 -390.28365 -0.0084411443 -0.018020118 -0.015875473 0.0085721586 -390.28365 0 660200 -390.28365 -390.28365 -0.00085345685 -0.0012905444 -0.00088375982 -0.00038606634 -390.28365 0 660300 -390.28365 -390.28365 -1.0816235e-07 2.689945e-08 -2.5409073e-07 -9.7295769e-08 -390.28365 0 660312 -390.28365 -390.28365 -1.3342491e-07 -1.1957416e-06 1.4498803e-06 -6.5441344e-07 -390.28365 0 Loop time of 0.696493 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283326884 -390.283648309 -390.283648309 Force two-norm initial, final = 0.327531 2.43114e-09 Force max component initial, final = 0.279926 1.72763e-09 Final line search alpha, max atom move = 1 1.72763e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59232 | 0.59232 | 0.59232 | 0.0 | 85.04 Neigh | 0.027719 | 0.027719 | 0.027719 | 0.0 | 3.98 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 2.83 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.10 Other | | 0.05587 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 660312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660312 -390.29519 -390.29519 139.11377 145.72229 51.556157 220.06286 -390.29519 0 660400 -390.29547 -390.29547 0.18232709 0.75615178 0.61682381 -0.82599431 -390.29547 0 660500 -390.29547 -390.29547 -0.0031556797 0.10988118 0.051317836 -0.17066605 -390.29547 0 660600 -390.29547 -390.29547 -0.058766546 0.060023182 -0.22048557 -0.015837248 -390.29547 0 660700 -390.29547 -390.29547 -0.0071680328 -0.010659814 -0.0084568878 -0.0023873968 -390.29547 0 660800 -390.29547 -390.29547 -0.0045404739 -0.0092208691 0.0056040431 -0.010004596 -390.29547 0 660900 -390.29547 -390.29547 -0.00025328459 -0.00039516158 -0.00052316516 0.00015847298 -390.29547 0 661000 -390.29547 -390.29547 -0.00061035592 -0.00073190626 -0.00082451555 -0.00027464596 -390.29547 0 661100 -390.29547 -390.29547 6.4674726e-08 2.3783737e-07 2.4380886e-07 -2.8762205e-07 -390.29547 0 661151 -390.29547 -390.29547 -3.8222426e-08 -1.487026e-08 -7.9179186e-08 -2.0617832e-08 -390.29547 0 Loop time of 0.75705 on 1 procs for 839 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.29519121 -390.295473921 -390.295473921 Force two-norm initial, final = 0.321717 1.04016e-10 Force max component initial, final = 0.262195 9.43647e-11 Final line search alpha, max atom move = 1 9.43647e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65954 | 0.65954 | 0.65954 | 0.0 | 87.12 Neigh | 0.014914 | 0.014914 | 0.014914 | 0.0 | 1.97 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 2.76 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.11 Other | | 0.06068 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 661151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661151 -390.31232 -390.31232 120.48911 122.63971 62.797902 176.02971 -390.31232 0 661200 -390.31246 -390.31246 -0.42154159 -1.631599 -0.40365142 0.77062563 -390.31246 0 661300 -390.31248 -390.31248 -0.37440574 -0.19955356 -0.66676763 -0.25689603 -390.31248 0 661400 -390.31248 -390.31248 -0.40336809 -0.34821994 -0.83301758 -0.028866736 -390.31248 0 661500 -390.31248 -390.31248 -0.16171855 -0.084705323 -0.10819963 -0.2922507 -390.31248 0 661600 -390.31248 -390.31248 -0.0096049037 -0.018114143 -0.010354219 -0.00034634911 -390.31248 0 661700 -390.31248 -390.31248 -0.018318906 -0.014022549 -0.045298694 0.0043645263 -390.31248 0 661800 -390.31248 -390.31248 -0.01443361 -0.005997852 -0.013191653 -0.024111324 -390.31248 0 661900 -390.31248 -390.31248 -1.6722946e-05 0.00013153563 -0.00020995502 2.8250557e-05 -390.31248 0 662000 -390.31248 -390.31248 -3.8184332e-07 -2.0139058e-06 2.9662233e-06 -2.0978475e-06 -390.31248 0 662100 -390.31248 -390.31248 2.0567604e-08 2.3212038e-08 5.891402e-09 3.2599371e-08 -390.31248 0 662200 -390.31248 -390.31248 3.777512e-09 -2.7245243e-09 -1.1349065e-09 1.5191967e-08 -390.31248 0 662252 -390.31248 -390.31248 4.9701597e-10 1.2918127e-10 5.3804585e-10 8.238208e-10 -390.31248 0 Loop time of 1.18475 on 1 procs for 1101 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312317864 -390.312482929 -390.312482929 Force two-norm initial, final = 0.267209 1.71022e-12 Force max component initial, final = 0.209775 9.81801e-13 Final line search alpha, max atom move = 1 9.81801e-13 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 86.59 Neigh | 0.024068 | 0.024068 | 0.024068 | 0.0 | 2.03 Comm | 0.031473 | 0.031473 | 0.031473 | 0.0 | 2.66 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.10 Other | | 0.1019 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 662252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662252 -390.32918 -390.32918 74.478127 74.523306 60.824098 88.086978 -390.32918 0 662300 -390.32922 -390.32922 1.8456381 1.7537384 1.8886938 1.8944823 -390.32922 0 662400 -390.32922 -390.32922 0.38317855 0.54519958 -0.012343503 0.61667956 -390.32922 0 662500 -390.32922 -390.32922 0.7154982 1.1489214 1.1142474 -0.11667428 -390.32922 0 662600 -390.32922 -390.32922 0.53261489 0.27894062 0.30781957 1.0110845 -390.32922 0 662700 -390.32922 -390.32922 0.081711323 0.1519352 -0.010085115 0.10328389 -390.32922 0 662800 -390.32922 -390.32922 0.052961336 0.089620826 0.040943973 0.028319209 -390.32922 0 662900 -390.32922 -390.32922 0.0460954 0.10033861 0.059154496 -0.021206903 -390.32922 0 663000 -390.32922 -390.32922 -0.0044601458 0.0011909924 -0.0082475838 -0.0063238459 -390.32922 0 663100 -390.32922 -390.32922 -5.6637454e-05 -6.8548724e-05 0.00028166534 -0.00038302898 -390.32922 0 663200 -390.32922 -390.32922 -2.152578e-06 -3.0142974e-06 -2.4441757e-06 -9.9926097e-07 -390.32922 0 663289 -390.32922 -390.32922 6.0364917e-08 1.0310927e-07 1.5748406e-08 6.2237079e-08 -390.32922 0 Loop time of 1.00976 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329184756 -390.329222948 -390.329222948 Force two-norm initial, final = 0.156166 1.44975e-10 Force max component initial, final = 0.104992 1.22904e-10 Final line search alpha, max atom move = 1 1.22904e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88449 | 0.88449 | 0.88449 | 0.0 | 87.59 Neigh | 0.0092025 | 0.0092025 | 0.0092025 | 0.0 | 0.91 Comm | 0.028064 | 0.028064 | 0.028064 | 0.0 | 2.78 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.12 Other | | 0.08661 | | | 8.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 663289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663289 -390.34202 -390.34202 -10.258677 -3.7249783 39.895459 -66.946512 -390.34202 0 663300 -390.34226 -390.34226 -1.3332515 -0.19831474 -1.4762391 -2.3252006 -390.34226 0 663400 -390.34229 -390.34229 0.13957278 -0.77885203 0.30187018 0.8957002 -390.34229 0 663500 -390.34229 -390.34229 0.079534165 0.25327393 0.2492948 -0.26396624 -390.34229 0 663600 -390.34229 -390.34229 -0.16552461 0.093337488 -0.16228089 -0.42763044 -390.34229 0 663700 -390.34229 -390.34229 -0.079847946 -0.081322534 -0.10582994 -0.052391367 -390.34229 0 663800 -390.34229 -390.34229 -0.020578925 -0.02104856 -0.030775962 -0.0099122532 -390.34229 0 663900 -390.34229 -390.34229 -0.012051637 -0.018909571 -0.009867062 -0.0073782782 -390.34229 0 664000 -390.34229 -390.34229 -0.0004560368 -0.0010816117 0.00013449886 -0.00042099759 -390.34229 0 664100 -390.34229 -390.34229 -2.367544e-06 -1.5641501e-06 -3.0702802e-06 -2.4682016e-06 -390.34229 0 664190 -390.34229 -390.34229 -9.2685771e-09 -5.8391037e-08 -1.358644e-07 1.664497e-07 -390.34229 0 Loop time of 0.924034 on 1 procs for 901 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 = -390.342022693 -390.342288871 -390.342288871 Force two-norm initial, final = 0.105479 2.67204e-10 Force max component initial, final = 0.079802 1.98422e-10 Final line search alpha, max atom move = 1 1.98422e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80587 | 0.80587 | 0.80587 | 0.0 | 87.21 Neigh | 0.0092511 | 0.0092511 | 0.0092511 | 0.0 | 1.00 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 2.69 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.11 Other | | 0.08288 | | | 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: 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 = 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 : 664190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664190 -390.35261 -390.35261 -164.74178 -134.79212 -4.7055697 -354.72765 -390.35261 0 664200 -390.35462 -390.35462 -33.325304 -0.30695034 -179.66783 79.998871 -390.35462 0 664300 -390.3562 -390.3562 -3.8355946 -3.0040372 -8.545365 0.042618338 -390.3562 0 664400 -390.35622 -390.35622 1.7735683 1.158304 0.041708193 4.1206927 -390.35622 0 664500 -390.35622 -390.35622 1.6332968 1.3791436 2.2104877 1.310259 -390.35622 0 664600 -390.35622 -390.35622 -0.079906663 -0.15498695 -0.087639789 0.0029067554 -390.35622 0 664700 -390.35622 -390.35622 -0.0094552399 -0.0061762266 0.00067213607 -0.022861629 -390.35622 0 664800 -390.35622 -390.35622 -0.0027199712 0.00087393425 -0.0043062784 -0.0047275694 -390.35622 0 664900 -390.35622 -390.35622 5.5219537e-06 2.1227787e-05 1.8363417e-05 -2.3025343e-05 -390.35622 0 665000 -390.35622 -390.35622 -4.3253082e-07 -4.3252875e-07 -4.2538641e-07 -4.3967729e-07 -390.35622 0 665100 -390.35622 -390.35622 -1.3421906e-09 -1.0109914e-09 -1.478038e-09 -1.5375423e-09 -390.35622 0 665141 -390.35622 -390.35622 -4.1650537e-10 -3.501738e-10 -1.014623e-10 -7.9788002e-10 -390.35622 0 Loop time of 0.951586 on 1 procs for 951 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 = -390.352612223 -390.356216994 -390.356216994 Force two-norm initial, final = 0.471571 2.376e-12 Force max component initial, final = 0.42282 9.51096e-13 Final line search alpha, max atom move = 1 9.51096e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81005 | 0.81005 | 0.81005 | 0.0 | 85.13 Neigh | 0.031797 | 0.031797 | 0.031797 | 0.0 | 3.34 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 2.82 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.11 Other | | 0.08171 | | | 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: 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 = 72 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 : 665141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665141 -390.37836 -390.37836 -307.00054 -224.26042 -68.06606 -628.67513 -390.37836 0 665200 -390.38715 -390.38715 -158.1878 -118.27188 -238.84327 -117.44826 -390.38715 0 665300 -390.38767 -390.38767 -3.5917872 -7.6349724 1.5952645 -4.7356537 -390.38767 0 665400 -390.38768 -390.38768 1.1769555 0.88775665 0.72986038 1.9132494 -390.38768 0 665500 -390.38768 -390.38768 0.25243252 2.1952416 -0.76660179 -0.67134224 -390.38768 0 665600 -390.38768 -390.38768 -0.094279936 -0.14272067 -0.051127585 -0.088991556 -390.38768 0 665700 -390.38768 -390.38768 -0.060347196 -0.022197884 -0.11308786 -0.045755842 -390.38768 0 665758 -390.38768 -390.38768 -0.043955515 -0.11192692 -0.015536632 -0.0044029939 -390.38768 0 Loop time of 0.706489 on 1 procs for 617 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378364503 -390.387675949 -390.387675949 Force two-norm initial, final = 0.827819 0.000141074 Force max component initial, final = 0.748962 0.000133245 Final line search alpha, max atom move = 1 0.000133245 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 81.35 Neigh | 0.04897 | 0.04897 | 0.04897 | 0.0 | 6.93 Comm | 0.021241 | 0.021241 | 0.021241 | 0.0 | 3.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.10 Other | | 0.06074 | | | 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: 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 = 100 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 : 665758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665758 -390.42452 -390.42452 -253.75714 -125.12687 -112.26825 -523.87628 -390.42452 0 665800 -390.4288 -390.4288 -72.916436 -34.073537 -100.79917 -83.876602 -390.4288 0 665900 -390.4292 -390.4292 3.9540737 10.53347 -0.93574729 2.264498 -390.4292 0 666000 -390.4292 -390.4292 0.58239112 0.025885533 0.23363368 1.4876542 -390.4292 0 666100 -390.4292 -390.4292 0.73957676 1.6906067 0.41240705 0.11571657 -390.4292 0 666200 -390.4292 -390.4292 -0.0032870667 -0.0010326837 -0.0074929356 -0.0013355808 -390.4292 0 666300 -390.4292 -390.4292 -3.400922e-05 -3.9941967e-05 -0.00022911461 0.00016702892 -390.4292 0 666400 -390.4292 -390.4292 -1.4515596e-06 -2.2525792e-06 -4.2302856e-06 2.1281861e-06 -390.4292 0 666402 -390.4292 -390.4292 -3.8055993e-05 -3.6362954e-05 -2.8725299e-05 -4.9079726e-05 -390.4292 0 Loop time of 0.670741 on 1 procs for 644 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424522633 -390.429201249 -390.429201249 Force two-norm initial, final = 0.678463 8.0638e-08 Force max component initial, final = 0.623596 5.84257e-08 Final line search alpha, max atom move = 1 5.84257e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55103 | 0.55103 | 0.55103 | 0.0 | 82.15 Neigh | 0.041851 | 0.041851 | 0.041851 | 0.0 | 6.24 Comm | 0.019862 | 0.019862 | 0.019862 | 0.0 | 2.96 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.05714 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666402 -390.46288 -390.46288 -164.69917 -6.875119 -126.74782 -360.47456 -390.46288 0 666500 -390.46474 -390.46474 -19.665518 -25.604212 -18.387335 -15.005006 -390.46474 0 666600 -390.46475 -390.46475 0.80344442 1.2297047 1.1717861 0.0088423848 -390.46475 0 666700 -390.46475 -390.46475 -0.16119423 -0.20945394 -0.11216704 -0.1619617 -390.46475 0 666800 -390.46475 -390.46475 -0.036183977 0.03031708 -0.068311564 -0.070557446 -390.46475 0 666900 -390.46475 -390.46475 -0.017185998 -0.0010892516 -0.030707049 -0.019761693 -390.46475 0 667000 -390.46475 -390.46475 -0.00070018831 -0.00037350742 -0.00074790411 -0.0009791534 -390.46475 0 667100 -390.46475 -390.46475 -2.1159938e-05 -3.9456978e-06 -1.640972e-06 -5.7893143e-05 -390.46475 0 667200 -390.46475 -390.46475 -4.8140259e-08 5.8431721e-08 6.9145765e-08 -2.7199826e-07 -390.46475 0 667300 -390.46475 -390.46475 6.3701233e-11 4.3831003e-09 -3.5923567e-09 -5.9963993e-10 -390.46475 0 667319 -390.46475 -390.46475 2.3066391e-10 -5.5656377e-09 4.7844002e-09 1.4732292e-09 -390.46475 0 Loop time of 0.93636 on 1 procs for 917 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462879774 -390.464754781 -390.464754781 Force two-norm initial, final = 0.470115 9.86131e-12 Force max component initial, final = 0.42887 6.61854e-12 Final line search alpha, max atom move = 1 6.61854e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79621 | 0.79621 | 0.79621 | 0.0 | 85.03 Neigh | 0.02878 | 0.02878 | 0.02878 | 0.0 | 3.07 Comm | 0.027097 | 0.027097 | 0.027097 | 0.0 | 2.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.11 Other | | 0.083 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 667319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667319 -390.48646 -390.48646 -118.23514 2.7303688 -117.22147 -240.21432 -390.48646 0 667400 -390.4872 -390.4872 -0.36246569 -0.41231701 -0.67509669 1.6624041e-05 -390.4872 0 667500 -390.48721 -390.48721 -0.5530637 -1.2238652 -0.17597709 -0.25934879 -390.48721 0 667600 -390.48721 -390.48721 0.20510048 0.12320165 0.08488741 0.40721239 -390.48721 0 667700 -390.48721 -390.48721 -0.0059855321 -0.0059121682 -0.0052701385 -0.0067742896 -390.48721 0 667800 -390.48721 -390.48721 -0.00042308663 -0.00022895411 -0.00053622616 -0.00050407963 -390.48721 0 667900 -390.48721 -390.48721 -7.5478218e-06 -3.9045022e-06 -1.2273308e-05 -6.4656548e-06 -390.48721 0 668000 -390.48721 -390.48721 -3.3702932e-08 -3.0708033e-08 -3.4206059e-08 -3.6194704e-08 -390.48721 0 668100 -390.48721 -390.48721 2.024353e-09 1.1161713e-08 8.6108513e-10 -5.9497387e-09 -390.48721 0 668123 -390.48721 -390.48721 1.3702978e-09 2.5092181e-09 -6.8198541e-10 2.2836606e-09 -390.48721 0 Loop time of 0.786223 on 1 procs for 804 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486464011 -390.48721341 -390.48721341 Force two-norm initial, final = 0.327062 4.61661e-12 Force max component initial, final = 0.285708 2.98346e-12 Final line search alpha, max atom move = 1 2.98346e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67587 | 0.67587 | 0.67587 | 0.0 | 85.96 Neigh | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.61 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 2.78 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.11 Other | | 0.06699 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 668123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668123 -390.49555 -390.49555 -81.851992 -24.56751 -96.265115 -124.72335 -390.49555 0 668200 -390.49572 -390.49572 -4.5542511 -11.446753 -2.184666 -0.031334766 -390.49572 0 668300 -390.49572 -390.49572 0.093267497 0.081779004 0.017440841 0.18058265 -390.49572 0 668400 -390.49572 -390.49572 0.065641554 0.12747307 -0.047693712 0.11714531 -390.49572 0 668500 -390.49572 -390.49572 0.0011545293 -0.00074955284 0.0021304453 0.0020826953 -390.49572 0 668600 -390.49572 -390.49572 0.00031840599 0.00024366441 0.00029574657 0.00041580698 -390.49572 0 668700 -390.49572 -390.49572 1.2363682e-07 -4.2806895e-08 5.3731543e-07 -1.2359808e-07 -390.49572 0 668800 -390.49572 -390.49572 8.2916649e-10 -1.6191533e-10 3.6568775e-09 -1.0074627e-09 -390.49572 0 668822 -390.49572 -390.49572 5.9820193e-09 1.8796214e-10 6.0770587e-09 1.1681037e-08 -390.49572 0 Loop time of 0.594126 on 1 procs for 699 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495552578 -390.495720907 -390.495720907 Force two-norm initial, final = 0.192959 1.95108e-11 Force max component initial, final = 0.148316 1.389e-11 Final line search alpha, max atom move = 1 1.389e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52012 | 0.52012 | 0.52012 | 0.0 | 87.54 Neigh | 0.0088148 | 0.0088148 | 0.0088148 | 0.0 | 1.48 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.68 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.11 Other | | 0.04849 | | | 8.16 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 668822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668822 -390.48984 -390.48984 -13.635479 -1.5169851 -64.072542 24.68309 -390.48984 0 668900 -390.48987 -390.48987 -0.12369689 0.37045366 -0.22095027 -0.52059406 -390.48987 0 669000 -390.48987 -390.48987 -0.1357297 -0.03356285 0.055289847 -0.42891608 -390.48987 0 669100 -390.48987 -390.48987 -0.1300243 -0.098850474 -0.32830655 0.037084122 -390.48987 0 669200 -390.48987 -390.48987 -0.076686955 -0.087180314 -0.085635867 -0.057244684 -390.48987 0 669300 -390.48987 -390.48987 0.015606309 -0.010130787 0.021643041 0.035306673 -390.48987 0 669400 -390.48987 -390.48987 0.0046413869 0.0031833656 0.021851962 -0.011111167 -390.48987 0 669500 -390.48987 -390.48987 -0.0049965855 -0.0055804236 -0.0036938048 -0.005715528 -390.48987 0 669600 -390.48987 -390.48987 -6.3554677e-06 -3.0852109e-05 3.1205647e-05 -1.9419941e-05 -390.48987 0 669700 -390.48987 -390.48987 -1.7993365e-08 2.4021515e-08 -7.4939984e-08 -3.0616255e-09 -390.48987 0 669741 -390.48987 -390.48987 3.1365159e-09 3.7603378e-09 1.1953353e-08 -6.3041429e-09 -390.48987 0 Loop time of 0.872855 on 1 procs for 919 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489840287 -390.489871609 -390.489871609 Force two-norm initial, final = 0.0840136 3.44815e-11 Force max component initial, final = 0.0761832 1.42135e-11 Final line search alpha, max atom move = 1 1.42135e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 88.84 Neigh | 0.0043738 | 0.0043738 | 0.0043738 | 0.0 | 0.50 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 2.51 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.11 Other | | 0.06996 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 669741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669741 -390.46824 -390.46824 69.348757 33.698803 -23.717303 198.06477 -390.46824 0 669800 -390.46886 -390.46886 -4.3181227 -6.4578914 -2.6347552 -3.8617214 -390.46886 0 669900 -390.46887 -390.46887 -0.11278652 -0.086864638 -0.14452871 -0.10696622 -390.46887 0 670000 -390.46887 -390.46887 -0.25255508 -0.29564734 0.0013696322 -0.46338752 -390.46887 0 670100 -390.46887 -390.46887 -0.07486254 -0.12615287 -0.14514836 0.046713611 -390.46887 0 670200 -390.46887 -390.46887 -0.024428127 -0.027999491 -0.019792308 -0.025492582 -390.46887 0 670300 -390.46887 -390.46887 -0.0013079938 -0.0048712607 -0.0056912374 0.0066385168 -390.46887 0 670400 -390.46887 -390.46887 -0.0040229494 -0.0029303615 -0.0027210622 -0.0064174245 -390.46887 0 670500 -390.46887 -390.46887 -2.9595856e-05 -0.00020268098 4.679734e-05 6.7096072e-05 -390.46887 0 670600 -390.46887 -390.46887 1.5604014e-06 5.1974326e-06 -7.9695516e-07 2.8072672e-07 -390.46887 0 670700 -390.46887 -390.46887 -2.9007192e-09 -8.612264e-09 6.3762815e-11 -1.5365649e-10 -390.46887 0 670755 -390.46887 -390.46887 8.7057774e-10 1.5340035e-09 1.4662472e-10 9.3110498e-10 -390.46887 0 Loop time of 0.882002 on 1 procs for 1014 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 = -390.46823975 -390.468873096 -390.468873096 Force two-norm initial, final = 0.255334 2.53309e-12 Force max component initial, final = 0.235499 1.82412e-12 Final line search alpha, max atom move = 1 1.82412e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76894 | 0.76894 | 0.76894 | 0.0 | 87.18 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 1.52 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.72 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.11 Other | | 0.07452 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 30 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 : 670755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670755 -390.43183 -390.43183 130.27824 10.995659 11.638113 368.20093 -390.43183 0 670800 -390.4337 -390.4337 6.9050846 17.069411 -2.5733458 6.2191888 -390.4337 0 670900 -390.43377 -390.43377 -1.1815643 0.23089764 1.9824187 -5.7580091 -390.43377 0 671000 -390.43377 -390.43377 0.040176503 0.098224829 -0.19955604 0.22186072 -390.43377 0 671092 -390.43377 -390.43377 0.010504051 0.027182876 0.013382305 -0.0090530287 -390.43377 0 Loop time of 0.330899 on 1 procs for 337 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431830667 -390.433774171 -390.433774171 Force two-norm initial, final = 0.462935 3.88333e-05 Force max component initial, final = 0.437833 3.23326e-05 Final line search alpha, max atom move = 1 3.23326e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 80.91 Neigh | 0.026205 | 0.026205 | 0.026205 | 0.0 | 7.92 Comm | 0.010026 | 0.010026 | 0.010026 | 0.0 | 3.03 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.11 Other | | 0.02652 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 65 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 : 671092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671092 -390.38469 -390.38469 206.53338 14.441785 48.751873 556.40648 -390.38469 0 671100 -390.3878 -390.3878 -25.756724 40.661792 28.318603 -146.25057 -390.3878 0 671200 -390.38901 -390.38901 0.35727007 -0.12582295 1.8991477 -0.70151456 -390.38901 0 671300 -390.38902 -390.38902 -0.37212637 0.57112784 1.8595319 -3.5470388 -390.38902 0 671400 -390.38902 -390.38902 0.22738426 0.15528304 0.2170763 0.30979342 -390.38902 0 671500 -390.38902 -390.38902 -0.0042408798 0.0049096785 0.026100236 -0.043732554 -390.38902 0 671596 -390.38902 -390.38902 -2.4562811e-05 0.00029668577 0.0001892448 -0.000559619 -390.38902 0 Loop time of 0.467611 on 1 procs for 504 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384685817 -390.389016 -390.389016 Force two-norm initial, final = 0.698547 8.78895e-07 Force max component initial, final = 0.661746 6.65467e-07 Final line search alpha, max atom move = 1 6.65467e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38451 | 0.38451 | 0.38451 | 0.0 | 82.23 Neigh | 0.030643 | 0.030643 | 0.030643 | 0.0 | 6.55 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 3.01 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.11 Other | | 0.0378 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 78 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 : 671596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671596 -390.33746 -390.33746 324.97809 134.13966 86.628467 754.16613 -390.33746 0 671600 -390.33902 -390.33902 -196.35242 -557.71067 -591.98491 560.63831 -390.33902 0 671700 -390.34604 -390.34604 -31.768178 -8.0007736 -45.062543 -42.241216 -390.34604 0 671800 -390.34605 -390.34605 0.25877947 0.076480842 0.027999375 0.67185819 -390.34605 0 671900 -390.34605 -390.34605 0.35081571 0.033987306 0.76544752 0.25301232 -390.34605 0 672000 -390.34606 -390.34606 0.67748545 0.71283787 1.3384514 -0.018832906 -390.34606 0 672100 -390.34606 -390.34606 0.51559533 0.086916243 0.35441263 1.1054571 -390.34606 0 672200 -390.34606 -390.34606 0.29859579 0.14928652 0.49401696 0.25248389 -390.34606 0 672300 -390.34606 -390.34606 0.73439926 0.32582851 0.86962458 1.0077447 -390.34606 0 672400 -390.34606 -390.34606 0.27311528 0.35179305 0.19195909 0.27559372 -390.34606 0 672500 -390.34606 -390.34606 0.15541404 0.13956299 0.076393444 0.25028568 -390.34606 0 672600 -390.34606 -390.34606 0.063669866 -0.016691269 0.070974476 0.13672639 -390.34606 0 672700 -390.34606 -390.34606 0.17989897 0.090036249 0.2680566 0.18160407 -390.34606 0 672800 -390.34606 -390.34606 -0.054483551 -0.037079736 -0.043552793 -0.082818125 -390.34606 0 672900 -390.34606 -390.34606 -0.011220462 0.0085912722 -0.039052602 -0.003200056 -390.34606 0 673000 -390.34606 -390.34606 0.019575059 0.020283918 0.0081445825 0.030296678 -390.34606 0 673100 -390.34606 -390.34606 -0.0035220564 0.011966842 -0.0081452948 -0.014387717 -390.34606 0 673200 -390.34606 -390.34606 -0.00069194482 -0.00042395669 -0.00085064606 -0.0008012317 -390.34606 0 673300 -390.34606 -390.34606 -2.6730474e-06 4.937017e-06 -1.2791919e-05 -1.6424019e-07 -390.34606 0 673400 -390.34606 -390.34606 -4.3305315e-07 -6.447579e-07 -1.3029222e-07 -5.2410934e-07 -390.34606 0 673421 -390.34606 -390.34606 9.0608708e-08 6.6708663e-08 1.9196484e-07 1.3152622e-08 -390.34606 0 Loop time of 1.65538 on 1 procs for 1825 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33746327 -390.346055543 -390.346055543 Force two-norm initial, final = 0.959954 2.91126e-10 Force max component initial, final = 0.897209 2.285e-10 Final line search alpha, max atom move = 1 2.285e-10 Iterations, force evaluations = 1825 3649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 86.72 Neigh | 0.035285 | 0.035285 | 0.035285 | 0.0 | 2.13 Comm | 0.045012 | 0.045012 | 0.045012 | 0.0 | 2.72 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Modify | 0.0017774 | 0.0017774 | 0.0017774 | 0.0 | 0.11 Other | | 0.1374 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 94 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 : 673421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673421 -390.31764 -390.31764 126.5912 41.835682 30.558625 307.37931 -390.31764 0 673500 -390.31885 -390.31885 5.9077906 27.866816 -7.9040171 -2.2394275 -390.31885 0 673600 -390.31888 -390.31888 -0.36145278 -0.4397713 -0.2870785 -0.35750853 -390.31888 0 673700 -390.31888 -390.31888 -0.0066523865 -0.018678575 -0.055047268 0.053768683 -390.31888 0 673800 -390.31888 -390.31888 0.12043473 0.085358004 0.15024171 0.12570447 -390.31888 0 673900 -390.31888 -390.31888 0.00023957613 0.0001904698 0.00027232735 0.00025593123 -390.31888 0 674000 -390.31888 -390.31888 4.462932e-06 3.0352914e-06 3.687825e-06 6.6656795e-06 -390.31888 0 674100 -390.31888 -390.31888 2.1193037e-08 4.9781414e-08 6.9884357e-09 6.8092614e-09 -390.31888 0 674196 -390.31888 -390.31888 3.4570077e-09 4.6736559e-09 3.3211949e-09 2.3761723e-09 -390.31888 0 Loop time of 0.723251 on 1 procs for 775 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317639725 -390.318879837 -390.318879837 Force two-norm initial, final = 0.382107 1.53777e-11 Force max component initial, final = 0.365879 5.56475e-12 Final line search alpha, max atom move = 1 5.56475e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61139 | 0.61139 | 0.61139 | 0.0 | 84.53 Neigh | 0.031915 | 0.031915 | 0.031915 | 0.0 | 4.41 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 2.83 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Other | | 0.05854 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674196 -390.28357 -390.28357 303.95391 191.12243 93.122097 627.61721 -390.28357 0 674200 -390.28491 -390.28491 -146.42772 -447.48545 -550.1321 558.3344 -390.28491 0 674300 -390.2896 -390.2896 -7.7361222 -18.504383 7.6077093 -12.311693 -390.2896 0 674400 -390.28961 -390.28961 -0.44846426 -0.3327682 -0.065793397 -0.9468312 -390.28961 0 674500 -390.28961 -390.28961 -0.64487145 -1.4762799 0.10267075 -0.56100515 -390.28961 0 674600 -390.28962 -390.28962 -0.022971806 -0.056117443 0.063432325 -0.0762303 -390.28962 0 674700 -390.28962 -390.28962 0.045039548 0.030056206 0.094103339 0.010959098 -390.28962 0 674800 -390.28962 -390.28962 0.035607061 0.076960974 0.12506429 -0.095204082 -390.28962 0 674900 -390.28962 -390.28962 0.016146412 -0.0056100164 0.017877994 0.036171259 -390.28962 0 675000 -390.28962 -390.28962 3.2749854e-05 -0.00027541905 2.5853025e-05 0.00034781559 -390.28962 0 675100 -390.28962 -390.28962 4.3286551e-05 4.358044e-05 4.4477523e-05 4.1801689e-05 -390.28962 0 675200 -390.28962 -390.28962 -2.3843914e-06 -7.8415627e-07 -3.137324e-06 -3.231694e-06 -390.28962 0 675300 -390.28962 -390.28962 1.0986226e-09 -9.3852726e-09 1.0601241e-08 2.0798992e-09 -390.28962 0 675310 -390.28962 -390.28962 5.9780985e-09 1.0969167e-09 -8.0307079e-09 2.4868087e-08 -390.28962 0 Loop time of 1.10344 on 1 procs for 1114 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283569649 -390.28961512 -390.28961512 Force two-norm initial, final = 0.826028 4.13634e-11 Force max component initial, final = 0.747245 2.96102e-11 Final line search alpha, max atom move = 1 2.96102e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93093 | 0.93093 | 0.93093 | 0.0 | 84.37 Neigh | 0.043017 | 0.043017 | 0.043017 | 0.0 | 3.90 Comm | 0.029203 | 0.029203 | 0.029203 | 0.0 | 2.65 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.11 Other | | 0.09885 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 675310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675310 -390.25635 -390.25635 198.19012 103.82873 74.958421 415.7832 -390.25635 0 675400 -390.25899 -390.25899 13.257834 12.979383 13.079442 13.714677 -390.25899 0 675500 -390.25902 -390.25902 -2.2014063 -1.2348756 -2.4352417 -2.9341017 -390.25902 0 675600 -390.25902 -390.25902 -0.29739279 -0.44356703 0.099283334 -0.54789466 -390.25902 0 675700 -390.25902 -390.25902 -0.022837261 -0.0098785388 -0.041069098 -0.017564147 -390.25902 0 675800 -390.25902 -390.25902 -0.0017973093 -0.0033813126 -0.0098770652 0.00786645 -390.25902 0 675900 -390.25902 -390.25902 0.00047247423 0.00045961035 0.00048073662 0.00047707571 -390.25902 0 676000 -390.25902 -390.25902 -6.0540671e-06 -5.6014318e-06 -6.0594075e-06 -6.5013618e-06 -390.25902 0 676100 -390.25902 -390.25902 -8.104129e-09 -2.0317152e-07 1.4790992e-07 3.0949208e-08 -390.25902 0 676200 -390.25902 -390.25902 -1.7415047e-09 -1.0354423e-09 -2.5650424e-09 -1.6240294e-09 -390.25902 0 676237 -390.25902 -390.25902 -2.426059e-09 -2.959079e-09 -2.4723742e-09 -1.8467239e-09 -390.25902 0 Loop time of 0.878663 on 1 procs for 927 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.25634555 -390.259016025 -390.259016025 Force two-norm initial, final = 0.544385 5.20498e-12 Force max component initial, final = 0.495267 3.52584e-12 Final line search alpha, max atom move = 1 3.52584e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74335 | 0.74335 | 0.74335 | 0.0 | 84.60 Neigh | 0.037669 | 0.037669 | 0.037669 | 0.0 | 4.29 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 2.84 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.11 Other | | 0.07159 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676237 -390.2217 -390.2217 178.60925 67.764098 72.420644 395.64302 -390.2217 0 676300 -390.22386 -390.22386 15.164844 27.172837 -13.431745 31.753439 -390.22386 0 676400 -390.2239 -390.2239 -0.088343115 -0.70962858 0.024128506 0.42047072 -390.2239 0 676500 -390.2239 -390.2239 0.39858752 0.35596139 0.23786301 0.60193816 -390.2239 0 676600 -390.2239 -390.2239 0.068210625 0.18524151 0.033680277 -0.014289914 -390.2239 0 676700 -390.2239 -390.2239 0.07171117 0.1026311 0.0088183648 0.10368405 -390.2239 0 676800 -390.2239 -390.2239 -0.0325666 -0.032634613 -0.035090597 -0.029974588 -390.2239 0 676900 -390.2239 -390.2239 -0.04214681 -0.01138634 -0.057408361 -0.05764573 -390.2239 0 677000 -390.2239 -390.2239 -0.0053570454 -0.00069392066 -0.012231541 -0.0031456742 -390.2239 0 677100 -390.2239 -390.2239 0.00055243181 0.002548427 -0.00015235203 -0.00073877957 -390.2239 0 677200 -390.2239 -390.2239 -0.00017184506 -9.4990469e-05 3.7295677e-05 -0.00045784038 -390.2239 0 677300 -390.2239 -390.2239 0.0012353897 0.0010077052 0.0014390766 0.0012593873 -390.2239 0 677350 -390.2239 -390.2239 -6.0930793e-06 -0.00029181279 9.8812628e-05 0.00017472092 -390.2239 0 Loop time of 1.23416 on 1 procs for 1113 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.221697016 -390.223900621 -390.223900621 Force two-norm initial, final = 0.507563 4.43442e-07 Force max component initial, final = 0.471415 3.47805e-07 Final line search alpha, max atom move = 1 3.47805e-07 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 86.66 Neigh | 0.042148 | 0.042148 | 0.042148 | 0.0 | 3.42 Comm | 0.027953 | 0.027953 | 0.027953 | 0.0 | 2.26 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.09 Other | | 0.09332 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 677350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677350 -390.18517 -390.18517 190.15255 79.524998 70.393234 420.53941 -390.18517 0 677400 -390.18739 -390.18739 10.873624 5.6677158 21.096407 5.8567499 -390.18739 0 677500 -390.18745 -390.18745 -0.06429525 0.019384857 0.44105981 -0.65333042 -390.18745 0 677600 -390.18745 -390.18745 0.54162278 0.27571697 0.64054312 0.70860824 -390.18745 0 677700 -390.18745 -390.18745 0.073486197 0.10625854 0.069005328 0.045194719 -390.18745 0 677800 -390.18745 -390.18745 0.00056533135 0.00070506767 6.5971212e-05 0.00092495517 -390.18745 0 677900 -390.18745 -390.18745 -0.00019180672 -0.00024878438 -5.658703e-05 -0.00027004875 -390.18745 0 678000 -390.18745 -390.18745 1.0309596e-06 2.5811533e-06 -1.509533e-06 2.0212584e-06 -390.18745 0 678100 -390.18745 -390.18745 -6.8191516e-07 -5.4544174e-07 -8.5042741e-07 -6.4987632e-07 -390.18745 0 678116 -390.18745 -390.18745 1.0286614e-07 7.2571136e-08 1.1688923e-07 1.1913806e-07 -390.18745 0 Loop time of 0.685501 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.18516665 -390.187451612 -390.187451612 Force two-norm initial, final = 0.535402 2.57117e-10 Force max component initial, final = 0.501216 1.41997e-10 Final line search alpha, max atom move = 1 1.41997e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58527 | 0.58527 | 0.58527 | 0.0 | 85.38 Neigh | 0.027055 | 0.027055 | 0.027055 | 0.0 | 3.95 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 2.75 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.11 Other | | 0.05344 | | | 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: 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 = 70 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 : 678116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678116 -390.1524 -390.1524 198.79445 115.8949 60.765772 419.72269 -390.1524 0 678200 -390.15462 -390.15462 -29.024968 8.4617894 -55.629881 -39.906812 -390.15462 0 678300 -390.15465 -390.15465 0.16993263 0.25249975 0.19246716 0.064830983 -390.15465 0 678400 -390.15465 -390.15465 -0.0085992445 0.10525709 -0.15558099 0.024526162 -390.15465 0 678500 -390.15465 -390.15465 -0.063003616 -0.15208452 -0.030055553 -0.0068707745 -390.15465 0 678570 -390.15465 -390.15465 -0.024721413 -0.032548821 -0.040891008 -0.0007244091 -390.15465 0 Loop time of 0.440067 on 1 procs for 454 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 = -390.152396517 -390.154645607 -390.154645607 Force two-norm initial, final = 0.539485 6.29806e-05 Force max component initial, final = 0.500399 4.87698e-05 Final line search alpha, max atom move = 1 4.87698e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36408 | 0.36408 | 0.36408 | 0.0 | 82.73 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 6.46 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 2.87 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.10 Other | | 0.03442 | | | 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: 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 = 70 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 : 678570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678570 -390.12796 -390.12796 191.20205 150.28707 43.686334 379.63274 -390.12796 0 678600 -390.1296 -390.1296 -4.4839936 -2.1929524 -7.4712512 -3.7877771 -390.1296 0 678700 -390.1298 -390.1298 -2.2465638 -3.8354009 -0.59701531 -2.3072752 -390.1298 0 678800 -390.12981 -390.12981 0.39213317 0.46237749 0.31532991 0.39869212 -390.12981 0 678900 -390.12981 -390.12981 0.059720099 0.025466661 0.062796816 0.090896821 -390.12981 0 679000 -390.12981 -390.12981 0.043726452 -0.040339836 0.14880695 0.022712237 -390.12981 0 679100 -390.12981 -390.12981 -0.0032825337 0.00015832685 -0.0027190993 -0.0072868285 -390.12981 0 679200 -390.12981 -390.12981 -0.0042050339 -0.0057285387 -0.0041785483 -0.0027080148 -390.12981 0 679300 -390.12981 -390.12981 -0.00010655946 -7.0246314e-05 -0.00013056912 -0.00011886294 -390.12981 0 679400 -390.12981 -390.12981 1.1417589e-08 -7.9163621e-07 5.8049579e-07 2.4539318e-07 -390.12981 0 679500 -390.12981 -390.12981 -1.4302005e-09 3.6985401e-09 -2.5027672e-09 -5.4863744e-09 -390.12981 0 679574 -390.12981 -390.12981 -5.7625115e-09 -1.4507444e-09 -7.4324474e-09 -8.4043429e-09 -390.12981 0 Loop time of 0.933087 on 1 procs for 1004 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.127963728 -390.129805536 -390.129805536 Force two-norm initial, final = 0.500813 1.36043e-11 Force max component initial, final = 0.452764 1.0024e-11 Final line search alpha, max atom move = 1 1.0024e-11 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79978 | 0.79978 | 0.79978 | 0.0 | 85.71 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 3.06 Comm | 0.025859 | 0.025859 | 0.025859 | 0.0 | 2.77 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.11 Other | | 0.07767 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 70 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 : 679574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679574 -390.11428 -390.11428 151.90059 148.9787 20.482903 286.24016 -390.11428 0 679600 -390.1151 -390.1151 20.51632 16.19951 30.571547 14.777904 -390.1151 0 679700 -390.11527 -390.11527 4.8917129 7.4232425 -2.5631965 9.8150927 -390.11527 0 679800 -390.11527 -390.11527 0.40972927 0.25749873 0.74145485 0.23023423 -390.11527 0 679900 -390.11527 -390.11527 -0.28292121 -0.35260788 -0.45903059 -0.03712515 -390.11527 0 680000 -390.11527 -390.11527 0.026758312 0.081472702 -0.09250805 0.091310283 -390.11527 0 680100 -390.11527 -390.11527 0.014628289 0.031923299 -0.011087285 0.023048852 -390.11527 0 680200 -390.11527 -390.11527 0.0022666285 0.0054102754 -0.001209017 0.0025986271 -390.11527 0 680300 -390.11527 -390.11527 -8.2723791e-05 0.0035406358 -0.0015824215 -0.0022063857 -390.11527 0 680303 -390.11527 -390.11527 0.00069593347 -0.00013286854 0.0063804297 -0.0041597607 -390.11527 0 Loop time of 0.679722 on 1 procs for 729 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 = -390.114278705 -390.115266691 -390.115266691 Force two-norm initial, final = 0.391836 9.1781e-06 Force max component initial, final = 0.341507 7.61548e-06 Final line search alpha, max atom move = 1 7.61548e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57529 | 0.57529 | 0.57529 | 0.0 | 84.64 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 4.21 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 2.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.11 Other | | 0.0556 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 69 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 : 680303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680303 -390.11061 -390.11061 65.436861 77.672968 -10.33407 128.97168 -390.11061 0 680400 -390.11075 -390.11075 -0.47262621 1.3623738 -3.8026161 1.0223636 -390.11075 0 680500 -390.11075 -390.11075 0.14897645 0.43902803 -0.071046642 0.07894795 -390.11075 0 680600 -390.11075 -390.11075 0.081237339 0.15049082 0.013329363 0.079891831 -390.11075 0 680700 -390.11075 -390.11075 0.014188296 -0.029005531 0.018163962 0.053406457 -390.11075 0 680800 -390.11075 -390.11075 0.00094506919 0.0015480116 0.0010367179 0.0002504781 -390.11075 0 680900 -390.11075 -390.11075 3.3870159e-05 -0.00018097798 -0.0014944618 0.0017770503 -390.11075 0 681000 -390.11075 -390.11075 -1.4240572e-05 -0.00012624036 3.0880095e-05 5.2638548e-05 -390.11075 0 681100 -390.11075 -390.11075 -8.9436773e-09 2.0405451e-08 -5.4109007e-08 6.8725244e-09 -390.11075 0 681200 -390.11075 -390.11075 1.4613485e-08 5.8427031e-08 -2.3223183e-08 8.636608e-09 -390.11075 0 681243 -390.11075 -390.11075 -4.0203126e-09 -4.77943e-09 -8.1543657e-10 -6.4660712e-09 -390.11075 0 Loop time of 0.818979 on 1 procs for 940 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 = -390.110607273 -390.110750315 -390.110750315 Force two-norm initial, final = 0.181352 1.04208e-11 Force max component initial, final = 0.15392 7.71697e-12 Final line search alpha, max atom move = 1 7.71697e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71765 | 0.71765 | 0.71765 | 0.0 | 87.63 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 1.41 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 2.63 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.11 Other | | 0.06715 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 681243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681243 -390.11525 -390.11525 -28.40403 -14.864693 -37.121502 -33.225897 -390.11525 0 681300 -390.11536 -390.11536 3.00937 -0.52971022 5.5358792 4.021941 -390.11536 0 681400 -390.11536 -390.11536 -0.016792675 -0.038699806 -0.023452648 0.011774428 -390.11536 0 681500 -390.11536 -390.11536 -0.020300988 -0.022489163 -0.014781692 -0.023632109 -390.11536 0 681600 -390.11536 -390.11536 -1.8866033e-05 -0.0011985355 -0.00053644001 0.0016783774 -390.11536 0 681700 -390.11536 -390.11536 8.1278074e-08 3.3633837e-08 1.0289358e-07 1.073068e-07 -390.11536 0 681800 -390.11536 -390.11536 -7.8302364e-09 -9.058083e-09 -6.8526355e-09 -7.5799906e-09 -390.11536 0 681836 -390.11536 -390.11536 -5.888776e-10 2.434785e-09 -2.0547255e-09 -2.1466923e-09 -390.11536 0 Loop time of 0.533481 on 1 procs for 593 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.115247042 -390.115358596 -390.115358596 Force two-norm initial, final = 0.0691552 7.6541e-12 Force max component initial, final = 0.0443079 2.90596e-12 Final line search alpha, max atom move = 1 2.90596e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46783 | 0.46783 | 0.46783 | 0.0 | 87.69 Neigh | 0.0068901 | 0.0068901 | 0.0068901 | 0.0 | 1.29 Comm | 0.014221 | 0.014221 | 0.014221 | 0.0 | 2.67 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.11 Other | | 0.04383 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 681836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681836 -390.12829 -390.12829 -98.911172 -76.353265 -51.013672 -169.36658 -390.12829 0 681900 -390.12906 -390.12906 -9.0060247 -11.785147 -8.0674531 -7.165474 -390.12906 0 682000 -390.12908 -390.12908 -0.43810718 -0.33882794 -0.40116736 -0.57432625 -390.12908 0 682100 -390.12908 -390.12908 0.02013538 0.023209181 0.024618294 0.012578665 -390.12908 0 682200 -390.12908 -390.12908 -0.010963927 -0.016999106 -0.013806911 -0.0020857645 -390.12908 0 682300 -390.12908 -390.12908 -0.00030512734 0.0032941741 -0.00064122524 -0.0035683309 -390.12908 0 682400 -390.12908 -390.12908 -0.00037172699 0.0012316861 0.00088906555 -0.0032359326 -390.12908 0 682500 -390.12908 -390.12908 -0.0035782931 -0.0021852353 -0.0036482586 -0.0049013852 -390.12908 0 682600 -390.12908 -390.12908 -0.00012912617 -8.2574783e-05 -0.00016536112 -0.00013944262 -390.12908 0 682700 -390.12908 -390.12908 -1.2877941e-06 -1.1020595e-06 -1.3988325e-06 -1.3624903e-06 -390.12908 0 682800 -390.12908 -390.12908 -2.5971e-09 1.1761884e-08 3.3800738e-11 -1.9586985e-08 -390.12908 0 682830 -390.12908 -390.12908 -9.9174431e-09 -1.7579941e-08 2.4842508e-09 -1.4656639e-08 -390.12908 0 Loop time of 0.935643 on 1 procs for 994 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.128289268 -390.129078071 -390.129078071 Force two-norm initial, final = 0.241079 4.47865e-11 Force max component initial, final = 0.202139 2.09785e-11 Final line search alpha, max atom move = 1 2.09785e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80501 | 0.80501 | 0.80501 | 0.0 | 86.04 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.88 Comm | 0.02529 | 0.02529 | 0.02529 | 0.0 | 2.70 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.11 Other | | 0.07724 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 682830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682830 -390.14999 -390.14999 -139.39363 -93.997511 -55.457619 -268.72577 -390.14999 0 682900 -390.15154 -390.15154 0.45462043 10.368568 5.1952466 -14.199953 -390.15154 0 683000 -390.15157 -390.15157 -0.12724684 -0.74422566 -1.302433 1.6649182 -390.15157 0 683100 -390.15157 -390.15157 -0.16867158 -0.16019838 -0.11268099 -0.23313536 -390.15157 0 683200 -390.15157 -390.15157 0.11079535 0.22882553 0.021884975 0.081675554 -390.15157 0 683300 -390.15157 -390.15157 0.0018699834 0.0021627529 0.00021474185 0.0032324556 -390.15157 0 683400 -390.15157 -390.15157 0.0098951023 0.0082413473 0.011797284 0.0096466756 -390.15157 0 683500 -390.15157 -390.15157 0.00099692487 0.0013764514 -0.0021351068 0.00374943 -390.15157 0 683600 -390.15157 -390.15157 1.1299364e-05 -8.623083e-05 0.00023253472 -0.00011240579 -390.15157 0 683700 -390.15157 -390.15157 -9.412329e-09 -1.1325966e-07 -5.6987782e-07 6.5490049e-07 -390.15157 0 683800 -390.15157 -390.15157 6.2024595e-09 8.5136458e-09 1.0805844e-09 9.0131482e-09 -390.15157 0 683877 -390.15157 -390.15157 -9.3035064e-09 -1.9264452e-08 9.318782e-09 -1.796485e-08 -390.15157 0 Loop time of 0.929194 on 1 procs for 1047 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.149990276 -390.151567786 -390.151567786 Force two-norm initial, final = 0.361132 3.45808e-11 Force max component initial, final = 0.32065 2.29818e-11 Final line search alpha, max atom move = 1 2.29818e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80418 | 0.80418 | 0.80418 | 0.0 | 86.55 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 2.69 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 2.83 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.11 Other | | 0.07252 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 683877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683877 -390.17906 -390.17906 -158.19828 -85.398162 -58.02985 -331.16683 -390.17906 0 683900 -390.18092 -390.18092 23.621901 -33.105775 26.783466 77.188011 -390.18092 0 684000 -390.18112 -390.18112 0.42266922 -2.5749572 -0.42798686 4.2709517 -390.18112 0 684100 -390.18112 -390.18112 0.10036667 0.92051348 0.027357955 -0.64677142 -390.18112 0 684200 -390.18112 -390.18112 0.23198936 0.66627715 -0.19808637 0.22777731 -390.18112 0 684300 -390.18112 -390.18112 0.13361185 0.15880052 0.20642549 0.035609533 -390.18112 0 684392 -390.18112 -390.18112 0.027322644 -0.012139468 -0.022638243 0.11674564 -390.18112 0 Loop time of 0.480416 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.179063005 -390.181121742 -390.181121742 Force two-norm initial, final = 0.431184 0.000165736 Force max component initial, final = 0.395038 0.000139255 Final line search alpha, max atom move = 1 0.000139255 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40526 | 0.40526 | 0.40526 | 0.0 | 84.36 Neigh | 0.023631 | 0.023631 | 0.023631 | 0.0 | 4.92 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 2.87 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.11 Other | | 0.03711 | | | 7.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 684392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684392 -390.21251 -390.21251 -169.5944 -79.864869 -62.007204 -366.91112 -390.21251 0 684400 -390.21402 -390.21402 4.9398361 14.290063 15.834427 -15.304982 -390.21402 0 684500 -390.21475 -390.21475 -1.0109178 -0.8619391 -0.98704672 -1.1837677 -390.21475 0 684600 -390.21476 -390.21476 -0.35756529 -0.62707583 -0.14702633 -0.2985937 -390.21476 0 684700 -390.21476 -390.21476 -1.1914859 -1.6488119 -0.51778028 -1.4078656 -390.21476 0 684800 -390.21476 -390.21476 -0.0092580919 0.0044669733 -0.0045002039 -0.027741045 -390.21476 0 684900 -390.21476 -390.21476 -0.035734808 -0.0043591798 -0.056292369 -0.046552875 -390.21476 0 685000 -390.21476 -390.21476 -0.031721658 -0.022983936 -0.025086886 -0.047094151 -390.21476 0 685100 -390.21476 -390.21476 -0.0066249672 -0.0030562957 -0.0057523298 -0.011066276 -390.21476 0 685200 -390.21476 -390.21476 0.0089733573 -0.0018438563 0.013331808 0.01543212 -390.21476 0 685300 -390.21476 -390.21476 -0.00049952598 0.0058299351 -0.0092730138 0.0019445008 -390.21476 0 685314 -390.21476 -390.21476 9.5650593e-05 -0.00031730114 0.00054810972 5.6143197e-05 -390.21476 0 Loop time of 0.851289 on 1 procs for 922 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.212507531 -390.214755744 -390.214755744 Force two-norm initial, final = 0.471978 1.82396e-06 Force max component initial, final = 0.437537 6.53416e-07 Final line search alpha, max atom move = 1 6.53416e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74004 | 0.74004 | 0.74004 | 0.0 | 86.93 Neigh | 0.020012 | 0.020012 | 0.020012 | 0.0 | 2.35 Comm | 0.023422 | 0.023422 | 0.023422 | 0.0 | 2.75 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.11 Other | | 0.06673 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 685314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685314 -390.24703 -390.24703 -191.73787 -103.81858 -68.774026 -402.62101 -390.24703 0 685400 -390.24954 -390.24954 -37.932334 -39.003618 -23.75458 -51.038804 -390.24954 0 685500 -390.24956 -390.24956 0.17394437 0.1337355 0.1648837 0.22321392 -390.24956 0 685600 -390.24956 -390.24956 -0.33107414 -0.451921 -0.27945789 -0.26184354 -390.24956 0 685700 -390.24956 -390.24956 0.016544528 0.0078781273 0.020006229 0.021749226 -390.24956 0 685800 -390.24956 -390.24956 0.00042968095 0.0015099732 0.0014796197 -0.00170055 -390.24956 0 685900 -390.24956 -390.24956 0.00035327737 0.00026012131 0.00043779834 0.00036191246 -390.24956 0 686000 -390.24956 -390.24956 2.923495e-05 1.9200539e-05 2.6600679e-05 4.1903634e-05 -390.24956 0 686047 -390.24956 -390.24956 -3.3608567e-07 1.0207121e-05 8.7151183e-06 -1.9930497e-05 -390.24956 0 Loop time of 0.683415 on 1 procs for 733 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.247033215 -390.249559989 -390.249559989 Force two-norm initial, final = 0.520758 3.04764e-08 Force max component initial, final = 0.479968 2.37586e-08 Final line search alpha, max atom move = 1 2.37586e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57123 | 0.57123 | 0.57123 | 0.0 | 83.58 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.49 Comm | 0.034302 | 0.034302 | 0.034302 | 0.0 | 5.02 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.05315 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 61 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 : 686047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686047 -390.28194 -390.28194 -235.46912 -146.8051 -77.503117 -482.09915 -390.28194 0 686100 -390.28549 -390.28549 -3.5173168 -50.681304 37.355423 2.7739311 -390.28549 0 686200 -390.28571 -390.28571 -0.092441095 -0.044004569 -0.1766249 -0.056693815 -390.28571 0 686300 -390.28571 -390.28571 0.27176192 0.5007066 0.21456008 0.10001909 -390.28571 0 686400 -390.28571 -390.28571 0.087807119 0.019193173 0.79453998 -0.5503118 -390.28571 0 686500 -390.28571 -390.28571 0.0022421068 -0.00046813135 0.00384631 0.0033481418 -390.28571 0 686519 -390.28571 -390.28571 -0.0029524275 -0.00043305046 -0.0045187714 -0.0039054607 -390.28571 0 Loop time of 0.432162 on 1 procs for 472 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 = -390.28194291 -390.285706503 -390.285706503 Force two-norm initial, final = 0.628007 2.29319e-05 Force max component initial, final = 0.574514 5.38248e-06 Final line search alpha, max atom move = 1 5.38248e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3527 | 0.3527 | 0.3527 | 0.0 | 81.61 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 7.79 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.10 Other | | 0.03241 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686519 -390.3239 -390.3239 -328.67933 -204.03167 -92.347624 -689.65871 -390.3239 0 686600 -390.333 -390.333 -23.774979 -46.651622 -1.57154 -23.101776 -390.333 0 686700 -390.33314 -390.33314 -0.69556993 0.14391937 -1.607815 -0.62281418 -390.33314 0 686800 -390.33315 -390.33315 -0.93439614 -0.46615632 -0.79430887 -1.5427232 -390.33315 0 686900 -390.33315 -390.33315 0.22459256 1.3979641 -0.69624087 -0.02794558 -390.33315 0 687000 -390.33315 -390.33315 -0.030021381 -0.064470556 0.04219815 -0.067791737 -390.33315 0 687100 -390.33315 -390.33315 -0.011391012 -0.041095586 0.027014048 -0.020091499 -390.33315 0 687200 -390.33315 -390.33315 -0.012003621 -0.019052539 -0.013756033 -0.0032022912 -390.33315 0 687300 -390.33315 -390.33315 0.0048894757 0.0079709805 -0.00059613708 0.0072935837 -390.33315 0 687400 -390.33315 -390.33315 0.00042925883 0.0010536073 -8.9212355e-05 0.00032338151 -390.33315 0 687500 -390.33315 -390.33315 3.4744252e-07 -9.8975243e-08 1.7106927e-06 -5.6938994e-07 -390.33315 0 687600 -390.33315 -390.33315 3.6018157e-07 3.2946376e-07 7.4065373e-07 1.0427206e-08 -390.33315 0 687700 -390.33315 -390.33315 1.3908009e-08 4.3337545e-09 1.6762409e-08 2.0627863e-08 -390.33315 0 687781 -390.33315 -390.33315 -1.2357503e-09 -3.5972163e-09 1.2513562e-09 -1.3613908e-09 -390.33315 0 Loop time of 1.11847 on 1 procs for 1262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.323895402 -390.333149082 -390.333149082 Force two-norm initial, final = 0.892836 4.96291e-12 Force max component initial, final = 0.82148 4.28196e-12 Final line search alpha, max atom move = 1 4.28196e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96136 | 0.96136 | 0.96136 | 0.0 | 85.95 Neigh | 0.036827 | 0.036827 | 0.036827 | 0.0 | 3.29 Comm | 0.03033 | 0.03033 | 0.03033 | 0.0 | 2.71 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.11 Other | | 0.08856 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 100 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 : 687781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687781 -390.39047 -390.39047 -306.72173 -106.29314 -68.247996 -745.62405 -390.39047 0 687800 -390.39784 -390.39784 -105.91731 -214.28566 -176.61217 73.145901 -390.39784 0 687900 -390.39903 -390.39903 1.0852429 -5.9407057 1.8202837 7.3761508 -390.39903 0 688000 -390.39908 -390.39908 2.2943316 0.97016552 5.4066291 0.50620007 -390.39908 0 688100 -390.39908 -390.39908 0.57311101 0.25577301 0.93511881 0.52844122 -390.39908 0 688200 -390.39908 -390.39908 -0.24344269 -0.36586091 -0.33847179 -0.025995377 -390.39908 0 688300 -390.39908 -390.39908 -0.36699742 -0.22593957 -0.90228823 0.027235559 -390.39908 0 688400 -390.39908 -390.39908 -0.068662071 -0.1069298 -0.10007451 0.001018093 -390.39908 0 688500 -390.39908 -390.39908 0.026128067 0.023669543 0.010714836 0.043999823 -390.39908 0 688600 -390.39908 -390.39908 0.011740874 0.0035120218 0.0069075786 0.024803022 -390.39908 0 688679 -390.39908 -390.39908 -0.0074492371 -0.014147248 -0.0025587505 -0.005641713 -390.39908 0 Loop time of 0.825297 on 1 procs for 898 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.390466534 -390.399077439 -390.399077439 Force two-norm initial, final = 0.934308 3.48794e-05 Force max component initial, final = 0.887472 1.68282e-05 Final line search alpha, max atom move = 1 1.68282e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69771 | 0.69771 | 0.69771 | 0.0 | 84.54 Neigh | 0.038243 | 0.038243 | 0.038243 | 0.0 | 4.63 Comm | 0.02296 | 0.02296 | 0.02296 | 0.0 | 2.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.11 Other | | 0.06534 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 98 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 : 688679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688679 -390.46277 -390.46277 -184.33357 -5.4585515 -3.7132804 -543.82887 -390.46277 0 688700 -390.4663 -390.4663 -46.435236 15.196849 -50.653534 -103.84902 -390.4663 0 688800 -390.46663 -390.46663 -0.96134042 0.91689952 -2.9188086 -0.88211217 -390.46663 0 688900 -390.46664 -390.46664 0.23810043 -0.16507449 0.3472383 0.53213747 -390.46664 0 689000 -390.46664 -390.46664 0.12300596 -0.049761548 0.31193244 0.10684697 -390.46664 0 689100 -390.46664 -390.46664 0.69926666 1.3007398 0.38343923 0.41362094 -390.46664 0 689200 -390.46664 -390.46664 0.021729986 0.026656263 0.014946971 0.023586723 -390.46664 0 689300 -390.46664 -390.46664 0.0031596301 0.0024324135 0.0039970491 0.0030494278 -390.46664 0 689400 -390.46664 -390.46664 -0.00087402585 -0.012660432 0.0043064955 0.0057318589 -390.46664 0 689500 -390.46664 -390.46664 -1.9781022e-06 -2.2294735e-06 -2.2555187e-06 -1.4493143e-06 -390.46664 0 689600 -390.46664 -390.46664 2.3853584e-09 -9.3536328e-09 8.9983869e-10 1.5609869e-08 -390.46664 0 689623 -390.46664 -390.46664 -4.0688257e-09 -5.4425432e-09 -3.7953751e-09 -2.9685589e-09 -390.46664 0 Loop time of 0.856874 on 1 procs for 944 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462770516 -390.466639032 -390.466639032 Force two-norm initial, final = 0.673439 1.81263e-11 Force max component initial, final = 0.646937 6.47185e-12 Final line search alpha, max atom move = 1 6.47185e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73842 | 0.73842 | 0.73842 | 0.0 | 86.18 Neigh | 0.02506 | 0.02506 | 0.02506 | 0.0 | 2.92 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.72 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.11 Other | | 0.069 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 689623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689623 -390.52295 -390.52295 -109.19599 -12.578008 42.948095 -357.95805 -390.52295 0 689700 -390.52452 -390.52452 4.0679732 4.293136 3.9662122 3.9445715 -390.52452 0 689800 -390.52455 -390.52455 0.54270823 0.29791565 0.53612796 0.79408109 -390.52455 0 689900 -390.52455 -390.52455 -0.80530045 -1.0103598 -0.86393717 -0.5416044 -390.52455 0 690000 -390.52455 -390.52455 -0.0041110757 -4.8011023e-05 0.0046740519 -0.016959268 -390.52455 0 690088 -390.52455 -390.52455 0.046972896 0.042481274 0.00064356308 0.097793851 -390.52455 0 Loop time of 0.432017 on 1 procs for 465 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 = -390.522949915 -390.52454645 -390.52454645 Force two-norm initial, final = 0.446541 0.000127986 Force max component initial, final = 0.425712 0.000116325 Final line search alpha, max atom move = 1 0.000116325 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36246 | 0.36246 | 0.36246 | 0.0 | 83.90 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 5.68 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 2.78 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.11 Other | | 0.03247 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 690088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690088 -390.56715 -390.56715 -46.984179 -16.748783 73.548287 -197.75204 -390.56715 0 690100 -390.56755 -390.56755 1.7603603 28.390955 -32.045082 8.935208 -390.56755 0 690200 -390.56762 -390.56762 -0.28803807 0.58783184 -0.74844477 -0.7035013 -390.56762 0 690300 -390.56762 -390.56762 0.52710172 0.71043993 0.28720917 0.58365606 -390.56762 0 690400 -390.56762 -390.56762 0.0018139359 -0.014566743 -0.040518887 0.060527437 -390.56762 0 690500 -390.56762 -390.56762 0.0001102309 0.00030180097 0.00016771122 -0.00013881949 -390.56762 0 690600 -390.56762 -390.56762 2.7434013e-06 2.6819093e-06 2.9578012e-06 2.5904934e-06 -390.56762 0 690617 -390.56762 -390.56762 -1.2143613e-08 5.8221753e-08 -1.134695e-07 1.8816907e-08 -390.56762 0 Loop time of 0.472686 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.567148126 -390.567622942 -390.567622942 Force two-norm initial, final = 0.260153 4.49131e-10 Force max component initial, final = 0.235148 1.34901e-10 Final line search alpha, max atom move = 1 1.34901e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40493 | 0.40493 | 0.40493 | 0.0 | 85.67 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 3.88 Comm | 0.012737 | 0.012737 | 0.012737 | 0.0 | 2.69 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.0361 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 48 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 : 690617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690617 -390.59429 -390.59429 13.360496 14.548627 88.668183 -63.135322 -390.59429 0 690700 -390.59432 -390.59432 0.40721585 0.53838719 0.45858984 0.22467052 -390.59432 0 690800 -390.59432 -390.59432 -0.16444195 -0.23030261 -0.21890612 -0.044117132 -390.59432 0 690900 -390.59432 -390.59432 -0.048805164 -0.050616417 -0.037123129 -0.058675945 -390.59432 0 691000 -390.59432 -390.59432 0.0010097643 0.0012592541 0.0028641319 -0.0010940931 -390.59432 0 691100 -390.59432 -390.59432 -0.0006203111 -0.0048770526 0.0049357536 -0.0019196342 -390.59432 0 691200 -390.59432 -390.59432 -0.00013432623 -0.00034662626 4.442445e-05 -0.00010077689 -390.59432 0 691300 -390.59432 -390.59432 -0.00013803424 -0.000137293 -0.00014133517 -0.00013547457 -390.59432 0 691400 -390.59432 -390.59432 7.9508891e-07 9.0087669e-08 3.9302526e-06 -1.6350735e-06 -390.59432 0 691500 -390.59432 -390.59432 -2.2700874e-09 -1.7052487e-09 -4.356022e-09 -7.4899154e-10 -390.59432 0 691600 -390.59432 -390.59432 -1.6771333e-09 -2.0854793e-09 -1.185598e-09 -1.7603225e-09 -390.59432 0 691627 -390.59432 -390.59432 -3.6097506e-10 -3.6158489e-10 -1.896003e-10 -5.3174e-10 -390.59432 0 Loop time of 0.897741 on 1 procs for 1010 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 = -390.59428635 -390.594323241 -390.594323241 Force two-norm initial, final = 0.131288 1.91964e-12 Force max component initial, final = 0.105429 6.32326e-13 Final line search alpha, max atom move = 1 6.32326e-13 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79635 | 0.79635 | 0.79635 | 0.0 | 88.71 Neigh | 0.0040047 | 0.0040047 | 0.0040047 | 0.0 | 0.45 Comm | 0.023097 | 0.023097 | 0.023097 | 0.0 | 2.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.12 Other | | 0.07306 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 691627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691627 -390.60412 -390.60412 32.134962 -5.8145294 82.58646 19.632956 -390.60412 0 691700 -390.60417 -390.60417 0.79519422 0.8098665 0.025862813 1.5498534 -390.60417 0 691800 -390.60417 -390.60417 0.37145298 0.27662809 0.79904509 0.038685757 -390.60417 0 691900 -390.60417 -390.60417 0.14615223 0.19890538 0.057167708 0.18238359 -390.60417 0 692000 -390.60417 -390.60417 -0.14012407 0.086334735 -0.31689918 -0.18980777 -390.60417 0 692100 -390.60417 -390.60417 -0.014298155 -0.01493469 -0.014768619 -0.013191155 -390.60417 0 692200 -390.60417 -390.60417 0.0051645279 0.0094457981 0.0076397043 -0.0015919185 -390.60417 0 692300 -390.60417 -390.60417 0.00017603666 0.00037189179 0.00060309375 -0.00044687556 -390.60417 0 692400 -390.60417 -390.60417 6.8315298e-07 -1.3418289e-07 1.309306e-06 8.7433579e-07 -390.60417 0 692500 -390.60417 -390.60417 -9.9360607e-08 -9.6755099e-08 -9.6042247e-08 -1.0528448e-07 -390.60417 0 692600 -390.60417 -390.60417 5.0899229e-09 4.766027e-09 5.7439304e-09 4.7598114e-09 -390.60417 0 692654 -390.60417 -390.60417 -2.3943673e-09 -2.7224564e-09 -5.1664054e-10 -3.9440051e-09 -390.60417 0 Loop time of 0.919896 on 1 procs for 1027 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 = -390.604120842 -390.604168079 -390.604168079 Force two-norm initial, final = 0.103929 6.10642e-12 Force max component initial, final = 0.0981992 4.68986e-12 Final line search alpha, max atom move = 1 4.68986e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81596 | 0.81596 | 0.81596 | 0.0 | 88.70 Neigh | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.16 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.59 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.11 Other | | 0.07734 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 692654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692654 -390.59567 -390.59567 37.240963 -46.966066 70.945952 87.743002 -390.59567 0 692700 -390.59591 -390.59591 -1.4117676 0.34661016 -1.8695964 -2.7123165 -390.59591 0 692800 -390.59592 -390.59592 -2.3647255 0.80227038 -2.6293136 -5.2671331 -390.59592 0 692900 -390.59592 -390.59592 -1.2031027 -0.23681248 -2.6253082 -0.74718742 -390.59592 0 693000 -390.59592 -390.59592 -0.49786835 -0.85459242 -0.05889745 -0.58011517 -390.59592 0 693100 -390.59592 -390.59592 -0.012565501 -0.036014856 0.072415627 -0.074097275 -390.59592 0 693103 -390.59592 -390.59592 0.0038152698 0.028165024 -0.010507579 -0.0062116356 -390.59592 0 Loop time of 0.403285 on 1 procs for 449 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 = -390.595673095 -390.595919196 -390.595919196 Force two-norm initial, final = 0.154102 4.15897e-05 Force max component initial, final = 0.104335 3.34972e-05 Final line search alpha, max atom move = 1 3.34972e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35047 | 0.35047 | 0.35047 | 0.0 | 86.90 Neigh | 0.0088589 | 0.0088589 | 0.0088589 | 0.0 | 2.20 Comm | 0.011008 | 0.011008 | 0.011008 | 0.0 | 2.73 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.11 Other | | 0.03243 | | | 8.04 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 693103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693103 -390.56866 -390.56866 84.392575 -2.2533849 58.503619 196.92749 -390.56866 0 693200 -390.56948 -390.56948 1.1275686 1.3576312 1.1356696 0.88940512 -390.56948 0 693300 -390.56948 -390.56948 -1.4933666 -1.2018793 -0.35561509 -2.9226055 -390.56948 0 693400 -390.56948 -390.56948 0.34916233 0.39516208 0.54288114 0.10944378 -390.56948 0 693500 -390.56948 -390.56948 0.002746456 0.029568687 -0.0061390379 -0.015190281 -390.56948 0 693600 -390.56948 -390.56948 0.028423566 0.010795974 0.047370881 0.027103843 -390.56948 0 693700 -390.56948 -390.56948 0.00010331684 0.00043399163 -0.00063220067 0.00050815957 -390.56948 0 693800 -390.56948 -390.56948 3.9980563e-05 -0.00017231306 -3.7759915e-06 0.00029603074 -390.56948 0 693900 -390.56948 -390.56948 -1.284711e-08 3.5154184e-09 -3.3169257e-08 -8.88749e-09 -390.56948 0 694000 -390.56948 -390.56948 -1.6080239e-08 1.3730501e-09 2.4065519e-08 -7.3679286e-08 -390.56948 0 694084 -390.56948 -390.56948 7.2112595e-09 3.3092364e-09 1.0405213e-08 7.9193287e-09 -390.56948 0 Loop time of 0.877054 on 1 procs for 981 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.568655341 -390.569482329 -390.569482329 Force two-norm initial, final = 0.259157 1.63892e-11 Force max component initial, final = 0.234181 1.23747e-11 Final line search alpha, max atom move = 1 1.23747e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7603 | 0.7603 | 0.7603 | 0.0 | 86.69 Neigh | 0.0081272 | 0.0081272 | 0.0081272 | 0.0 | 0.93 Comm | 0.022678 | 0.022678 | 0.022678 | 0.0 | 2.59 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.11 Other | | 0.08483 | | | 9.67 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 694084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694084 -390.52905 -390.52905 143.20651 59.489368 39.031947 331.09821 -390.52905 0 694100 -390.53088 -390.53088 18.206152 -41.8056 101.1887 -4.7646481 -390.53088 0 694200 -390.53122 -390.53122 -17.338391 -51.011843 6.4979561 -7.5012864 -390.53122 0 694300 -390.53122 -390.53122 -0.2706932 -1.0762663 0.618369 -0.35418227 -390.53122 0 694400 -390.53123 -390.53123 -1.0811452 -1.3111447 -1.3905417 -0.54174928 -390.53123 0 694500 -390.53123 -390.53123 -0.0063440925 -0.017325437 0.0095591836 -0.011266024 -390.53123 0 694600 -390.53123 -390.53123 -0.0004487888 -0.00083168245 -0.00064964578 0.00013496183 -390.53123 0 694700 -390.53123 -390.53123 -0.00052701305 -0.00059342126 -0.0004896923 -0.00049792559 -390.53123 0 694800 -390.53123 -390.53123 -6.0668482e-06 -0.00023300281 0.0003111308 -9.6328536e-05 -390.53123 0 694900 -390.53123 -390.53123 -1.1253812e-07 1.9386301e-06 -2.1673495e-06 -1.0889496e-07 -390.53123 0 695000 -390.53123 -390.53123 9.1753168e-10 2.8920516e-10 1.9059683e-09 5.5742158e-10 -390.53123 0 695100 -390.53123 -390.53123 8.7961847e-10 7.6209161e-10 1.0800237e-09 7.9674009e-10 -390.53123 0 695108 -390.53123 -390.53123 -5.3537611e-10 1.003409e-10 -1.2851981e-09 -4.2127115e-10 -390.53123 0 Loop time of 0.920161 on 1 procs for 1024 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529047409 -390.531225122 -390.531225122 Force two-norm initial, final = 0.422595 2.53696e-12 Force max component initial, final = 0.39379 1.529e-12 Final line search alpha, max atom move = 1 1.529e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78791 | 0.78791 | 0.78791 | 0.0 | 85.63 Neigh | 0.031627 | 0.031627 | 0.031627 | 0.0 | 3.44 Comm | 0.025127 | 0.025127 | 0.025127 | 0.0 | 2.73 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.11 Other | | 0.07424 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 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 : 695108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695108 -390.4888 -390.4888 204.75982 123.01014 23.667329 467.602 -390.4888 0 695200 -390.4934 -390.4934 -10.805847 -31.826474 -21.415227 20.824159 -390.4934 0 695300 -390.49348 -390.49348 1.0716105 -0.35838019 2.6357998 0.93741203 -390.49348 0 695400 -390.49348 -390.49348 0.82923991 1.7773992 1.396648 -0.68632751 -390.49348 0 695500 -390.49348 -390.49348 0.017287887 -0.02631365 0.050918803 0.02725851 -390.49348 0 695600 -390.49348 -390.49348 0.029752961 -0.055783114 0.102443 0.042599001 -390.49348 0 695700 -390.49348 -390.49348 0.049558261 0.042381289 0.061400548 0.044892946 -390.49348 0 695800 -390.49348 -390.49348 0.008551888 -0.0035444767 0.013108106 0.016092034 -390.49348 0 695900 -390.49348 -390.49348 0.0001035626 0.00019587031 5.0299262e-05 6.4518223e-05 -390.49348 0 696000 -390.49348 -390.49348 8.9164912e-06 -2.0895164e-06 6.4791943e-06 2.2359796e-05 -390.49348 0 696100 -390.49348 -390.49348 -7.5606306e-09 -9.9232986e-09 -8.7702389e-09 -3.9883542e-09 -390.49348 0 696191 -390.49348 -390.49348 2.5531549e-09 3.2281523e-09 2.6042121e-09 1.8271003e-09 -390.49348 0 Loop time of 1.0455 on 1 procs for 1083 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 = -390.488796532 -390.493482225 -390.493482225 Force two-norm initial, final = 0.600149 5.85054e-12 Force max component initial, final = 0.556295 3.8421e-12 Final line search alpha, max atom move = 1 3.8421e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88763 | 0.88763 | 0.88763 | 0.0 | 84.90 Neigh | 0.040932 | 0.040932 | 0.040932 | 0.0 | 3.92 Comm | 0.029301 | 0.029301 | 0.029301 | 0.0 | 2.80 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.11 Other | | 0.08632 | | | 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: 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 = 103 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 : 696191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696191 -390.46206 -390.46206 214.70603 162.69641 9.6925384 471.72914 -390.46206 0 696200 -390.46476 -390.46476 -54.149197 -142.52874 -72.099601 52.180751 -390.46476 0 696300 -390.46607 -390.46607 6.2047269 20.954366 -11.448265 9.1080794 -390.46607 0 696400 -390.46615 -390.46615 2.3218218 1.9605037 3.4165585 1.5884033 -390.46615 0 696500 -390.46615 -390.46615 0.12426618 0.29354579 0.34700908 -0.26775633 -390.46615 0 696600 -390.46615 -390.46615 -0.045919841 -0.061649227 -0.044730085 -0.031380211 -390.46615 0 696700 -390.46615 -390.46615 0.53850113 0.55124724 0.50386717 0.560389 -390.46615 0 696800 -390.46615 -390.46615 0.074674573 0.014795607 0.049003274 0.16022484 -390.46615 0 696900 -390.46615 -390.46615 -0.0061970658 -0.0051426355 -0.0079639248 -0.0054846371 -390.46615 0 697000 -390.46615 -390.46615 0.0021648013 0.01122299 -0.007179941 0.0024513543 -390.46615 0 697100 -390.46615 -390.46615 -8.6559638e-06 3.3802949e-06 3.4918324e-05 -6.426651e-05 -390.46615 0 697200 -390.46615 -390.46615 5.8965709e-07 4.4734733e-07 -2.12451e-07 1.5340749e-06 -390.46615 0 697300 -390.46615 -390.46615 5.2227639e-08 1.6976372e-06 -3.0156816e-07 -1.2393862e-06 -390.46615 0 697353 -390.46615 -390.46615 -2.0073044e-09 -7.7547119e-10 1.1706865e-10 -5.3635105e-09 -390.46615 0 Loop time of 1.06807 on 1 procs for 1162 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.462057353 -390.466146781 -390.466146781 Force two-norm initial, final = 0.615814 7.07767e-12 Force max component initial, final = 0.561474 6.38359e-12 Final line search alpha, max atom move = 1 6.38359e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91571 | 0.91571 | 0.91571 | 0.0 | 85.74 Neigh | 0.037189 | 0.037189 | 0.037189 | 0.0 | 3.48 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 2.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.10 Other | | 0.08452 | | | 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: 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 = 92 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 : 697353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697353 -390.43953 -390.43953 37.52612 -5.9067013 -17.727363 136.21242 -390.43953 0 697400 -390.43978 -390.43978 -1.6482397 -26.412457 9.3888468 12.078891 -390.43978 0 697500 -390.43979 -390.43979 -0.38777027 -0.42591504 -0.2975071 -0.43988868 -390.43979 0 697600 -390.43979 -390.43979 -0.039383568 -0.053590965 -0.073946309 0.0093865715 -390.43979 0 697700 -390.43979 -390.43979 0.00019304535 -0.0028661394 -0.00047829461 0.0039235701 -390.43979 0 697800 -390.43979 -390.43979 -6.9232524e-05 -6.1521576e-05 -4.6342718e-05 -9.9833278e-05 -390.43979 0 697900 -390.43979 -390.43979 -3.6218305e-08 1.902972e-06 -1.0410804e-06 -9.7054651e-07 -390.43979 0 698000 -390.43979 -390.43979 2.2896655e-09 6.7992303e-09 5.2592659e-09 -5.1894998e-09 -390.43979 0 698100 -390.43979 -390.43979 2.0484925e-09 2.0883789e-09 1.3617057e-09 2.6953929e-09 -390.43979 0 Loop time of 0.677282 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.43953199 -390.439790051 -390.439790051 Force two-norm initial, final = 0.169411 4.7135e-12 Force max component initial, final = 0.162195 3.20932e-12 Final line search alpha, max atom move = 1 3.20932e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59285 | 0.59285 | 0.59285 | 0.0 | 87.53 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 1.62 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 2.62 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Other | | 0.05482 | | | 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: 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 = 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 : 698100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698100 -390.40869 -390.40869 -49.569959 -104.44953 -36.349549 -7.910795 -390.40869 0 698200 -390.40871 -390.40871 -0.66441334 -0.60160255 -0.70004543 -0.69159205 -390.40871 0 698300 -390.40871 -390.40871 -0.36330314 -0.51063064 -0.42560291 -0.15367587 -390.40871 0 698400 -390.40871 -390.40871 -0.011437641 -0.0018595585 -0.0021734334 -0.030279931 -390.40871 0 698492 -390.40871 -390.40871 0.00045497963 0.002383837 -2.9248064e-05 -0.00098965002 -390.40871 0 Loop time of 0.36307 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408692437 -390.408711779 -390.408711779 Force two-norm initial, final = 0.132591 4.62652e-06 Force max component initial, final = 0.124382 2.83887e-06 Final line search alpha, max atom move = 1 2.83887e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32162 | 0.32162 | 0.32162 | 0.0 | 88.58 Neigh | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 0.92 Comm | 0.009109 | 0.009109 | 0.009109 | 0.0 | 2.51 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.10 Other | | 0.02857 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 698492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698492 -390.37529 -390.37529 -72.959306 -143.08521 -43.102919 -32.689788 -390.37529 0 698500 -390.37536 -390.37536 -11.587956 -30.737473 3.9870494 -8.0134446 -390.37536 0 698600 -390.37538 -390.37538 0.080131099 0.39476089 -0.085872315 -0.068495275 -390.37538 0 698700 -390.37538 -390.37538 0.11878016 0.10378802 0.12897509 0.12357737 -390.37538 0 698800 -390.37538 -390.37538 0.057829385 0.139428 0.063497421 -0.029437264 -390.37538 0 698900 -390.37538 -390.37538 -0.031391426 -0.02289951 -0.041218187 -0.030056582 -390.37538 0 699000 -390.37538 -390.37538 -0.001518788 -0.0017303403 -0.0016373309 -0.0011886929 -390.37538 0 699100 -390.37538 -390.37538 -2.616495e-05 -3.1187019e-05 -2.4425252e-05 -2.2882578e-05 -390.37538 0 699200 -390.37538 -390.37538 -2.5257648e-07 1.812897e-05 -2.1458544e-05 2.5718446e-06 -390.37538 0 699300 -390.37538 -390.37538 -4.8570316e-09 -2.761036e-09 -3.1599364e-09 -8.6501224e-09 -390.37538 0 699400 -390.37538 -390.37538 2.5037574e-09 -2.9464633e-09 1.1313947e-08 -8.5621163e-10 -390.37538 0 699500 -390.37538 -390.37538 -2.0036505e-09 -8.6051067e-10 -1.4553875e-09 -3.6950533e-09 -390.37538 0 699523 -390.37538 -390.37538 7.0026412e-10 6.5628806e-10 4.9988731e-10 9.4461698e-10 -390.37538 0 Loop time of 0.913548 on 1 procs for 1031 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375285178 -390.375382906 -390.375382906 Force two-norm initial, final = 0.184632 1.63441e-12 Force max component initial, final = 0.170379 1.12464e-12 Final line search alpha, max atom move = 1 1.12464e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80929 | 0.80929 | 0.80929 | 0.0 | 88.59 Neigh | 0.0035903 | 0.0035903 | 0.0035903 | 0.0 | 0.39 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 2.61 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.11 Other | | 0.07562 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 699523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699523 -390.3442 -390.3442 -49.942846 -124.69879 -33.789003 8.659258 -390.3442 0 699600 -390.34427 -390.34427 -0.18583337 -0.23003326 -0.16546298 -0.16200388 -390.34427 0 699700 -390.34427 -390.34427 -0.08280889 -0.11389255 -0.10197034 -0.03256378 -390.34427 0 699800 -390.34427 -390.34427 -0.00045601765 -0.069896686 0.029289472 0.039239161 -390.34427 0 699900 -390.34427 -390.34427 0.016450708 -0.040014493 0.083480435 0.0058861819 -390.34427 0 699958 -390.34427 -390.34427 0.0043134901 -3.0975491e-05 0.024300273 -0.011328827 -390.34427 0 Loop time of 0.376582 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344198659 -390.344267001 -390.344267001 Force two-norm initial, final = 0.156489 3.30696e-05 Force max component initial, final = 0.148469 2.89298e-05 Final line search alpha, max atom move = 1 2.89298e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33222 | 0.33222 | 0.33222 | 0.0 | 88.22 Neigh | 0.0028386 | 0.0028386 | 0.0028386 | 0.0 | 0.75 Comm | 0.0098424 | 0.0098424 | 0.0098424 | 0.0 | 2.61 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.11 Other | | 0.03119 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 699958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699958 -390.31992 -390.31992 16.819775 -42.481563 -2.9673554 95.908244 -390.31992 0 700000 -390.31996 -390.31996 1.1698565 0.96900398 1.4319515 1.1086139 -390.31996 0 700100 -390.31997 -390.31997 -0.063413167 -0.31180027 0.63137857 -0.5098178 -390.31997 0 700200 -390.31997 -390.31997 0.072285836 0.048506147 0.13099241 0.037358953 -390.31997 0 700300 -390.31997 -390.31997 -0.047280211 -0.062164601 -0.041852707 -0.037823325 -390.31997 0 700400 -390.31997 -390.31997 0.020466451 0.01658776 0.0022665027 0.04254509 -390.31997 0 700500 -390.31997 -390.31997 0.0091024103 0.0057349603 0.011891558 0.0096807126 -390.31997 0 700600 -390.31997 -390.31997 0.014367095 0.0091145373 0.018814828 0.015171919 -390.31997 0 700700 -390.31997 -390.31997 -0.00040629381 -0.0013905843 -0.00026268522 0.00043438812 -390.31997 0 700800 -390.31997 -390.31997 0.00077774925 9.4977781e-05 -0.001389907 0.003628177 -390.31997 0 700813 -390.31997 -390.31997 -4.2886783e-05 0.00076222282 -0.00047449079 -0.00041639237 -390.31997 0 Loop time of 0.743632 on 1 procs for 855 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319924613 -390.319967222 -390.319967222 Force two-norm initial, final = 0.125669 1.20986e-06 Force max component initial, final = 0.114181 9.0753e-07 Final line search alpha, max atom move = 1 9.0753e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65819 | 0.65819 | 0.65819 | 0.0 | 88.51 Neigh | 0.0036833 | 0.0036833 | 0.0036833 | 0.0 | 0.50 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 2.66 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.11 Other | | 0.061 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 700813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700813 -390.3059 -390.3059 102.15548 74.059855 32.365271 200.04131 -390.3059 0 700900 -390.30615 -390.30615 -4.3556289 -6.5929673 -1.5358229 -4.9380964 -390.30615 0 701000 -390.30616 -390.30616 -0.00029271043 -0.2475523 0.10814205 0.13853212 -390.30616 0 701100 -390.30616 -390.30616 0.1395623 0.40677875 -0.05934051 0.071248669 -390.30616 0 701128 -390.30616 -390.30616 0.024381595 -0.012375949 -0.012756878 0.098277611 -390.30616 0 Loop time of 0.306534 on 1 procs for 315 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305902609 -390.306160289 -390.306160289 Force two-norm initial, final = 0.258285 0.000131951 Force max component initial, final = 0.238159 0.000117004 Final line search alpha, max atom move = 1 0.000117004 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25486 | 0.25486 | 0.25486 | 0.0 | 83.14 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 5.65 Comm | 0.0089211 | 0.0089211 | 0.0089211 | 0.0 | 2.91 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.10 Other | | 0.02507 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 701128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701128 -390.3038 -390.3038 174.02501 172.0765 67.282223 282.7163 -390.3038 0 701200 -390.30444 -390.30444 1.2705057 2.56562 1.5293418 -0.28344461 -390.30444 0 701300 -390.30446 -390.30446 0.18846123 -1.632259 1.7626016 0.43504119 -390.30446 0 701400 -390.30446 -390.30446 -0.080773095 -0.11802818 -0.046406397 -0.077884711 -390.30446 0 701500 -390.30446 -390.30446 -0.02329939 -0.018709472 -0.022900609 -0.02828809 -390.30446 0 701600 -390.30446 -390.30446 0.0012466208 0.0013943547 0.00030217151 0.0020433362 -390.30446 0 701700 -390.30446 -390.30446 7.9886473e-06 6.6658166e-06 9.9261876e-06 7.3739378e-06 -390.30446 0 701800 -390.30446 -390.30446 1.267668e-07 2.2013256e-07 1.0804001e-07 5.2127838e-08 -390.30446 0 701900 -390.30446 -390.30446 -1.8738013e-08 -1.4013124e-08 -2.5822151e-08 -1.6378762e-08 -390.30446 0 702000 -390.30446 -390.30446 -1.4057101e-09 -1.9185177e-09 -3.4338661e-10 -1.9552261e-09 -390.30446 0 702040 -390.30446 -390.30446 -3.3789979e-10 -7.245687e-10 -2.3852444e-10 -5.0606232e-11 -390.30446 0 Loop time of 0.841621 on 1 procs for 912 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 = -390.303797955 -390.30446378 -390.30446378 Force two-norm initial, final = 0.404969 1.29719e-12 Force max component initial, final = 0.336646 8.62917e-13 Final line search alpha, max atom move = 1 8.62917e-13 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72115 | 0.72115 | 0.72115 | 0.0 | 85.69 Neigh | 0.026238 | 0.026238 | 0.026238 | 0.0 | 3.12 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 2.78 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.11 Other | | 0.06967 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 66 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 : 702040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702040 -390.31244 -390.31244 193.13009 195.49939 88.556125 295.33476 -390.31244 0 702100 -390.31317 -390.31317 2.8272502 -2.8711741 22.136419 -10.783494 -390.31317 0 702200 -390.31321 -390.31321 13.008996 12.784766 8.5181256 17.724095 -390.31321 0 702300 -390.31321 -390.31321 -0.45586443 0.14598443 -1.2404629 -0.27311478 -390.31321 0 702400 -390.31321 -390.31321 0.072016388 0.20172094 0.016026392 -0.0016981619 -390.31321 0 702500 -390.31321 -390.31321 0.088542367 -0.07242833 0.24076657 0.097288863 -390.31321 0 702600 -390.31321 -390.31321 0.048688393 0.066066937 0.0706826 0.0093156434 -390.31321 0 702700 -390.31321 -390.31321 0.030979426 0.0024118218 0.035558017 0.05496844 -390.31321 0 702800 -390.31321 -390.31321 0.029944075 0.032371412 0.093473042 -0.036012231 -390.31321 0 702900 -390.31321 -390.31321 -0.0016584076 0.0083444226 -0.0049428346 -0.0083768109 -390.31321 0 702950 -390.31321 -390.31321 0.002945248 0.0021940379 0.0016934825 0.0049482237 -390.31321 0 Loop time of 0.835782 on 1 procs for 910 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3124423 -390.313212846 -390.313212846 Force two-norm initial, final = 0.438083 7.13931e-06 Force max component initial, final = 0.351777 5.89439e-06 Final line search alpha, max atom move = 1 5.89439e-06 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 84.97 Neigh | 0.034414 | 0.034414 | 0.034414 | 0.0 | 4.12 Comm | 0.02423 | 0.02423 | 0.02423 | 0.0 | 2.90 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.06597 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 702950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702950 -390.32736 -390.32736 159.53069 154.18895 83.775639 240.62749 -390.32736 0 703000 -390.32779 -390.32779 -39.754189 -33.866143 -57.432844 -27.963581 -390.32779 0 703100 -390.32782 -390.32782 -0.26813935 0.33975461 -0.53817646 -0.6059962 -390.32782 0 703200 -390.32782 -390.32782 -0.080911784 0.061285864 -0.11521625 -0.18880497 -390.32782 0 703300 -390.32782 -390.32782 -0.074533958 -0.12581643 -0.031189788 -0.066595656 -390.32782 0 703400 -390.32782 -390.32782 0.058843026 0.0026618041 0.073029435 0.10083784 -390.32782 0 703500 -390.32782 -390.32782 0.029332535 0.027838816 0.028368938 0.031789853 -390.32782 0 703600 -390.32782 -390.32782 0.082978435 0.17595361 0.031284313 0.04169738 -390.32782 0 703700 -390.32782 -390.32782 -0.11693089 0.039024359 -0.25961954 -0.1301975 -390.32782 0 703800 -390.32782 -390.32782 0.0029732581 -0.007026838 0.01678094 -0.0008343279 -390.32782 0 703900 -390.32782 -390.32782 0.00039303136 0.0035453932 -0.0019666184 -0.00039968077 -390.32782 0 704000 -390.32782 -390.32782 0.00018231456 0.00012706068 0.00019806559 0.00022181741 -390.32782 0 704100 -390.32782 -390.32782 -1.4798179e-07 -1.6095814e-08 -2.8381826e-07 -1.440313e-07 -390.32782 0 704200 -390.32782 -390.32782 2.0932729e-08 4.7567886e-08 -1.1272931e-08 2.6503231e-08 -390.32782 0 704236 -390.32782 -390.32782 -4.0045868e-09 -4.5172258e-09 -3.8776139e-09 -3.6189208e-09 -390.32782 0 Loop time of 1.09888 on 1 procs for 1286 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32735927 -390.327820882 -390.327820882 Force two-norm initial, final = 0.357084 1.01412e-11 Force max component initial, final = 0.286709 5.38316e-12 Final line search alpha, max atom move = 1 5.38316e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96153 | 0.96153 | 0.96153 | 0.0 | 87.50 Neigh | 0.018614 | 0.018614 | 0.018614 | 0.0 | 1.69 Comm | 0.030429 | 0.030429 | 0.030429 | 0.0 | 2.77 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.11 Other | | 0.08691 | | | 7.91 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 704236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704236 -390.34274 -390.34274 89.3099 77.770263 63.135401 127.02404 -390.34274 0 704300 -390.34282 -390.34282 5.1762382 6.7256931 4.9383432 3.8646782 -390.34282 0 704400 -390.34283 -390.34283 0.96511793 1.6228955 1.2573919 0.015066437 -390.34283 0 704500 -390.34283 -390.34283 0.59624888 0.23292501 0.3763241 1.1794975 -390.34283 0 704600 -390.34283 -390.34283 -0.058477481 -0.041082856 -0.13332771 -0.001021875 -390.34283 0 704700 -390.34283 -390.34283 -0.15639347 -0.046259544 -0.28341102 -0.13950985 -390.34283 0 704800 -390.34283 -390.34283 -0.087793445 -0.044925941 -0.045676308 -0.17277809 -390.34283 0 704900 -390.34283 -390.34283 -0.14470589 -0.15250532 -0.20120838 -0.080403969 -390.34283 0 705000 -390.34283 -390.34283 0.036360926 0.057202585 0.10166051 -0.049780313 -390.34283 0 705100 -390.34283 -390.34283 0.02463644 0.010030702 0.025247406 0.038631211 -390.34283 0 705187 -390.34283 -390.34283 -0.0021221395 -0.0016196612 -0.0034055147 -0.0013412427 -390.34283 0 Loop time of 0.865307 on 1 procs for 951 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342739876 -390.342828189 -390.342828189 Force two-norm initial, final = 0.193315 4.95276e-06 Force max component initial, final = 0.15139 4.05929e-06 Final line search alpha, max atom move = 1 4.05929e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75441 | 0.75441 | 0.75441 | 0.0 | 87.18 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.57 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 2.83 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.11 Other | | 0.07174 | | | 8.29 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: 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 = 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 : 705187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705187 -390.3546 -390.3546 -18.433067 -24.985182 30.749523 -61.063543 -390.3546 0 705200 -390.35483 -390.35483 -6.7281909 -16.222628 -17.797339 13.835394 -390.35483 0 705300 -390.35487 -390.35487 0.34375242 0.035892411 0.70168597 0.29367888 -390.35487 0 705400 -390.35487 -390.35487 0.36616796 0.75615848 0.043753148 0.29859227 -390.35487 0 705500 -390.35487 -390.35487 0.11753679 0.21642485 -0.13030491 0.26649044 -390.35487 0 705600 -390.35487 -390.35487 0.1474608 0.3522401 0.12393647 -0.033794171 -390.35487 0 705700 -390.35487 -390.35487 0.36248646 0.57530478 -0.023791779 0.53594638 -390.35487 0 705800 -390.35487 -390.35487 0.2481907 0.01423412 0.44883971 0.28149829 -390.35487 0 705900 -390.35487 -390.35487 -1.811988e-05 0.00018838221 0.00012969892 -0.00037244077 -390.35487 0 706000 -390.35487 -390.35487 -3.7545412e-06 -4.487468e-06 -3.4045904e-06 -3.3715651e-06 -390.35487 0 706100 -390.35487 -390.35487 -1.7775083e-08 -5.4199915e-09 -6.5809253e-09 -4.1324331e-08 -390.35487 0 706200 -390.35487 -390.35487 2.4861778e-09 4.8389977e-09 -6.5933275e-09 9.2128632e-09 -390.35487 0 706203 -390.35487 -390.35487 1.1969803e-09 -2.2546047e-09 3.3297318e-09 2.515814e-09 -390.35487 0 Loop time of 0.891313 on 1 procs for 1016 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 = -390.354604582 -390.354871935 -390.354871935 Force two-norm initial, final = 0.0987791 1.83189e-11 Force max component initial, final = 0.0727865 4.04875e-12 Final line search alpha, max atom move = 1 4.04875e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77501 | 0.77501 | 0.77501 | 0.0 | 86.95 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 1.93 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 2.69 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.11 Other | | 0.07395 | | | 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: 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 = 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 : 706203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706203 -390.36584 -390.36584 -190.20378 -169.66725 -13.62443 -387.31965 -390.36584 0 706300 -390.3706 -390.3706 -12.479919 -11.054464 -14.503952 -11.881342 -390.3706 0 706400 -390.37067 -390.37067 -3.7434421 -9.6058602 -0.032224869 -1.5922412 -390.37067 0 706500 -390.37067 -390.37067 -0.55416569 -0.22426065 -0.81212187 -0.62611455 -390.37067 0 706600 -390.37067 -390.37067 -0.086925547 0.2139075 0.065534375 -0.54021852 -390.37067 0 706700 -390.37067 -390.37067 -0.062346305 -0.12209694 -0.077757547 0.012815572 -390.37067 0 706800 -390.37067 -390.37067 -0.054236044 -0.010026659 -0.069795325 -0.082886147 -390.37067 0 706900 -390.37067 -390.37067 -0.0081296582 -0.010675703 -0.00029108185 -0.01342219 -390.37067 0 707000 -390.37067 -390.37067 0.00084546027 0.0010182964 0.00065793424 0.0008601502 -390.37067 0 707100 -390.37067 -390.37067 5.7350696e-07 -1.1272389e-06 -9.5875752e-06 1.2435335e-05 -390.37067 0 707200 -390.37067 -390.37067 -1.9525542e-07 -2.746637e-07 -2.1594234e-07 -9.5160219e-08 -390.37067 0 707300 -390.37067 -390.37067 3.9195973e-10 3.191628e-08 -2.3998735e-08 -6.7416657e-09 -390.37067 0 707359 -390.37067 -390.37067 -7.5482258e-09 -9.156851e-09 -9.041457e-09 -4.4463694e-09 -390.37067 0 Loop time of 1.02192 on 1 procs for 1156 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365839867 -390.370673669 -390.370673669 Force two-norm initial, final = 0.524301 1.643e-11 Force max component initial, final = 0.461639 1.09083e-11 Final line search alpha, max atom move = 1 1.09083e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86732 | 0.86732 | 0.86732 | 0.0 | 84.87 Neigh | 0.043648 | 0.043648 | 0.043648 | 0.0 | 4.27 Comm | 0.028815 | 0.028815 | 0.028815 | 0.0 | 2.82 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.11 Other | | 0.08085 | | | 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: 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 = 111 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 : 707359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707359 -390.39611 -390.39611 -271.62052 -198.33111 -60.270828 -556.25962 -390.39611 0 707400 -390.40289 -390.40289 -13.787076 -21.089735 -3.7844741 -16.487021 -390.40289 0 707500 -390.40356 -390.40356 -4.4423538 -5.508521 -1.5822292 -6.2363111 -390.40356 0 707600 -390.40359 -390.40359 -0.20510933 1.6254751 -1.3331835 -0.90761957 -390.40359 0 707700 -390.40359 -390.40359 1.1632812 1.7177814 1.360363 0.41169915 -390.40359 0 707800 -390.40359 -390.40359 0.1099657 0.13102303 0.26677707 -0.067903011 -390.40359 0 707900 -390.40359 -390.40359 0.03107978 0.037782042 0.034301731 0.021155566 -390.40359 0 708000 -390.40359 -390.40359 0.011997242 0.0098774575 0.0078253016 0.018288966 -390.40359 0 708100 -390.40359 -390.40359 -0.010543301 0.0025237836 -0.046241783 0.012088097 -390.40359 0 708200 -390.40359 -390.40359 -0.0084055338 -0.0075731668 -0.0074330652 -0.010210369 -390.40359 0 708300 -390.40359 -390.40359 -0.00063830217 0.0012617787 -0.0016800621 -0.001496623 -390.40359 0 708400 -390.40359 -390.40359 -0.00044924217 0.0010506557 -0.0020568541 -0.0003415281 -390.40359 0 708500 -390.40359 -390.40359 -2.6645628e-06 -2.6204428e-06 -2.7056573e-06 -2.6675882e-06 -390.40359 0 708600 -390.40359 -390.40359 -3.4042065e-08 -3.6300613e-07 4.0503939e-07 -1.4415945e-07 -390.40359 0 708677 -390.40359 -390.40359 -1.6661622e-08 -5.7659813e-08 -1.4629325e-08 2.2304273e-08 -390.40359 0 Loop time of 1.16976 on 1 procs for 1318 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396109503 -390.403592397 -390.403592397 Force two-norm initial, final = 0.732561 7.60893e-11 Force max component initial, final = 0.662553 6.86289e-11 Final line search alpha, max atom move = 1 6.86289e-11 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 85.52 Neigh | 0.040969 | 0.040969 | 0.040969 | 0.0 | 3.50 Comm | 0.032301 | 0.032301 | 0.032301 | 0.0 | 2.76 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.11 Other | | 0.0946 | | | 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: 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 = 102 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 : 708677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708677 -390.43814 -390.43814 -195.06346 -94.174162 -86.388184 -404.62805 -390.43814 0 708700 -390.4406 -390.4406 -7.8274717 -16.053776 -11.464026 4.0353874 -390.4406 0 708800 -390.44103 -390.44103 3.8213932 2.928605 -19.751099 28.286674 -390.44103 0 708900 -390.44106 -390.44106 0.56774096 1.4644013 0.73677606 -0.49795446 -390.44106 0 709000 -390.44106 -390.44106 0.81453866 2.004401 -0.8381709 1.2773859 -390.44106 0 709100 -390.44106 -390.44106 -0.14655546 -0.40125256 -0.11799748 0.079583649 -390.44106 0 709200 -390.44106 -390.44106 -0.033251132 -0.048873116 -0.016991152 -0.033889127 -390.44106 0 709300 -390.44106 -390.44106 -0.059351266 -0.09205045 -0.011209006 -0.074794341 -390.44106 0 709355 -390.44106 -390.44106 0.034927839 0.061389736 0.025036245 0.018357538 -390.44106 0 Loop time of 0.649502 on 1 procs for 678 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438142067 -390.441062887 -390.441062887 Force two-norm initial, final = 0.523383 8.26915e-05 Force max component initial, final = 0.481582 7.30288e-05 Final line search alpha, max atom move = 1 7.30288e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48803 | 0.48803 | 0.48803 | 0.0 | 75.14 Neigh | 0.092365 | 0.092365 | 0.092365 | 0.0 | 14.22 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 3.31 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.10 Other | | 0.04681 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 258 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709355 -390.46874 -390.46874 -110.68207 16.86911 -95.622973 -253.29234 -390.46874 0 709400 -390.46966 -390.46966 -21.379441 -6.9398492 -37.118589 -20.079885 -390.46966 0 709500 -390.46971 -390.46971 0.74727315 0.88214335 -0.8181471 2.1778232 -390.46971 0 709600 -390.46971 -390.46971 0.3501261 -0.027155119 -0.18330958 1.260843 -390.46971 0 709700 -390.46971 -390.46971 0.27373785 0.54434498 0.37768712 -0.10081855 -390.46971 0 709800 -390.46971 -390.46971 0.14373182 0.2382472 0.13910131 0.053846946 -390.46971 0 709900 -390.46971 -390.46971 0.053523031 0.040104533 0.062198529 0.058266031 -390.46971 0 710000 -390.46971 -390.46971 0.063423632 0.050244417 0.070694537 0.069331942 -390.46971 0 710100 -390.46971 -390.46971 -0.00088143578 -0.0012363989 -0.001258769 -0.0001491395 -390.46971 0 710200 -390.46971 -390.46971 -0.00023212058 -0.0014231276 -0.00036679972 0.0010935656 -390.46971 0 710300 -390.46971 -390.46971 3.1066702e-05 2.5996426e-05 4.4064331e-05 2.3139349e-05 -390.46971 0 710400 -390.46971 -390.46971 -1.2693197e-07 -1.5868114e-07 2.6268031e-08 -2.483828e-07 -390.46971 0 710500 -390.46971 -390.46971 1.9720885e-08 4.0659004e-08 2.9321757e-08 -1.0818107e-08 -390.46971 0 710574 -390.46971 -390.46971 -4.8506898e-10 1.2996658e-09 2.0333897e-09 -4.7882624e-09 -390.46971 0 Loop time of 1.05535 on 1 procs for 1219 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468735522 -390.46970653 -390.46970653 Force two-norm initial, final = 0.333331 7.73155e-12 Force max component initial, final = 0.301339 5.69688e-12 Final line search alpha, max atom move = 1 5.69688e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9131 | 0.9131 | 0.9131 | 0.0 | 86.52 Neigh | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.18 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.77 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.11 Other | | 0.08864 | | | 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 64 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 : 710574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710574 -390.48419 -390.48419 -79.397573 20.586056 -99.684718 -159.09406 -390.48419 0 710600 -390.48447 -390.48447 7.5041008 0.91225276 23.844486 -2.2444366 -390.48447 0 710700 -390.48451 -390.48451 -0.22268915 -0.1332099 1.3388227 -1.8736802 -390.48451 0 710800 -390.48451 -390.48451 0.65126718 0.26059425 1.9294124 -0.23620514 -390.48451 0 710900 -390.48451 -390.48451 0.092113725 0.12470919 0.1711457 -0.01951372 -390.48451 0 711000 -390.48451 -390.48451 0.0033290328 -0.007900839 -0.0053008863 0.023188824 -390.48451 0 711100 -390.48451 -390.48451 0.00038126817 0.00017719507 0.0003237702 0.00064283922 -390.48451 0 711200 -390.48451 -390.48451 1.5129645e-05 1.0763676e-06 1.3387933e-05 3.0924633e-05 -390.48451 0 711300 -390.48451 -390.48451 2.1553079e-08 -4.2088362e-07 1.4787538e-07 3.3766748e-07 -390.48451 0 711375 -390.48451 -390.48451 -1.9228055e-08 -1.8399494e-08 -2.0775466e-08 -1.8509206e-08 -390.48451 0 Loop time of 0.693214 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484185742 -390.484514961 -390.484514961 Force two-norm initial, final = 0.229805 4.82249e-11 Force max component initial, final = 0.189232 2.47105e-11 Final line search alpha, max atom move = 1 2.47105e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59759 | 0.59759 | 0.59759 | 0.0 | 86.21 Neigh | 0.017506 | 0.017506 | 0.017506 | 0.0 | 2.53 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.11 Other | | 0.05783 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 711375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711375 -390.4853 -390.4853 -63.327852 -17.404218 -100.21551 -72.363826 -390.4853 0 711400 -390.48534 -390.48534 -6.830247 -8.3617257 -13.62571 1.4966944 -390.48534 0 711500 -390.48535 -390.48535 0.10790416 0.091393539 -0.022250711 0.25456965 -390.48535 0 711600 -390.48535 -390.48535 0.0092361418 0.015742714 -0.0026169942 0.014582706 -390.48535 0 711700 -390.48535 -390.48535 0.0017414669 -0.0024445414 0.0037758184 0.0038931236 -390.48535 0 711800 -390.48535 -390.48535 -0.0015869234 -0.00149356 -0.00068823501 -0.0025789751 -390.48535 0 711900 -390.48535 -390.48535 -6.4200463e-06 -1.3327652e-05 -4.8411423e-06 -1.091344e-06 -390.48535 0 712000 -390.48535 -390.48535 1.9825933e-07 1.9384135e-07 1.7889636e-07 2.2204027e-07 -390.48535 0 712078 -390.48535 -390.48535 1.4606383e-10 3.7387052e-08 -4.4749353e-08 7.8004919e-09 -390.48535 0 Loop time of 0.601054 on 1 procs for 703 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48529828 -390.485347628 -390.485347628 Force two-norm initial, final = 0.14935 7.03255e-11 Force max component initial, final = 0.119184 5.32199e-11 Final line search alpha, max atom move = 1 5.32199e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52882 | 0.52882 | 0.52882 | 0.0 | 87.98 Neigh | 0.0058587 | 0.0058587 | 0.0058587 | 0.0 | 0.97 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 2.66 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.11 Other | | 0.04956 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 712078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712078 -390.47204 -390.47204 -8.4948537 1.7934111 -84.85399 57.576018 -390.47204 0 712100 -390.47213 -390.47213 -10.123927 -22.267396 -12.157335 4.0529504 -390.47213 0 712200 -390.47214 -390.47214 0.012104927 -0.069026103 0.063856224 0.041484659 -390.47214 0 712300 -390.47214 -390.47214 -0.0035270792 0.039220838 -0.042798942 -0.0070031332 -390.47214 0 712400 -390.47214 -390.47214 -0.017537525 -0.0093993978 -0.0098324433 -0.033380734 -390.47214 0 712500 -390.47214 -390.47214 0.00029566038 0.0002290776 0.00056198817 9.591536e-05 -390.47214 0 712600 -390.47214 -390.47214 0.00014164839 8.3648319e-05 0.00028610589 5.5190968e-05 -390.47214 0 712700 -390.47214 -390.47214 2.5760929e-07 2.3325692e-07 2.9500482e-07 2.4456611e-07 -390.47214 0 712800 -390.47214 -390.47214 1.0432288e-08 1.8454132e-08 6.6564354e-10 1.2177088e-08 -390.47214 0 712900 -390.47214 -390.47214 2.9083027e-09 7.8598272e-09 6.644422e-09 -5.7793411e-09 -390.47214 0 712909 -390.47214 -390.47214 -5.1879514e-09 -8.0186355e-09 -9.4674146e-10 -6.5984773e-09 -390.47214 0 Loop time of 0.707409 on 1 procs for 831 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472039411 -390.47213508 -390.47213508 Force two-norm initial, final = 0.126369 1.24257e-11 Force max component initial, final = 0.100905 9.53528e-12 Final line search alpha, max atom move = 1 9.53528e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6219 | 0.6219 | 0.6219 | 0.0 | 87.91 Neigh | 0.0085349 | 0.0085349 | 0.0085349 | 0.0 | 1.21 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 2.66 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.05715 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 22 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 : 712909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712909 -390.44376 -390.44376 60.184449 21.07545 -55.679176 215.15707 -390.44376 0 713000 -390.44453 -390.44453 -0.71359557 -0.098975972 -1.2385311 -0.80327961 -390.44453 0 713100 -390.44454 -390.44454 0.20318358 0.076074081 0.31623655 0.21724013 -390.44454 0 713200 -390.44454 -390.44454 0.21095579 0.28361934 0.19524881 0.15399923 -390.44454 0 713300 -390.44454 -390.44454 -0.15444164 -0.21243097 -0.26409651 0.013202561 -390.44454 0 713400 -390.44454 -390.44454 -0.082676197 -0.084589398 -0.10968816 -0.053751034 -390.44454 0 713500 -390.44454 -390.44454 -0.07925177 -0.097549894 -0.051067389 -0.089138025 -390.44454 0 713600 -390.44454 -390.44454 -0.06386835 -0.076778053 -0.080610736 -0.034216261 -390.44454 0 713700 -390.44454 -390.44454 0.018669826 0.019447069 0.025461635 0.011100775 -390.44454 0 713772 -390.44454 -390.44454 0.0034230009 0.004801855 0.0069773829 -0.0015102351 -390.44454 0 Loop time of 0.726444 on 1 procs for 863 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443756778 -390.444536686 -390.444536686 Force two-norm initial, final = 0.281491 1.0907e-05 Force max component initial, final = 0.255857 8.29874e-06 Final line search alpha, max atom move = 1 8.29874e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62891 | 0.62891 | 0.62891 | 0.0 | 86.57 Neigh | 0.016457 | 0.016457 | 0.016457 | 0.0 | 2.27 Comm | 0.02027 | 0.02027 | 0.02027 | 0.0 | 2.79 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.11 Other | | 0.05983 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 713772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713772 -390.40238 -390.40238 120.45826 -1.8003442 -20.93344 384.10855 -390.40238 0 713800 -390.40448 -390.40448 -29.01638 -38.354047 -15.567157 -33.127936 -390.40448 0 713900 -390.40462 -390.40462 -3.4363455 -12.477381 3.1136997 -0.94535539 -390.40462 0 714000 -390.40462 -390.40462 0.21679228 0.51891263 0.23576976 -0.10430556 -390.40462 0 714100 -390.40462 -390.40462 0.3783978 0.35405046 0.024983008 0.75615994 -390.40462 0 714200 -390.40462 -390.40462 -0.018138298 -0.045565274 -0.090410832 0.081561211 -390.40462 0 714300 -390.40462 -390.40462 0.0020297686 -0.015146696 0.0010701827 0.020165819 -390.40462 0 714400 -390.40462 -390.40462 0.0021709444 0.0021769265 -0.00030450543 0.004640412 -390.40462 0 714500 -390.40462 -390.40462 -7.0594032e-06 -0.00010317161 -0.0001488699 0.00023086329 -390.40462 0 714600 -390.40462 -390.40462 -2.3191763e-08 -3.0704998e-08 2.9009596e-08 -6.7879889e-08 -390.40462 0 714700 -390.40462 -390.40462 1.9291138e-09 3.7068681e-09 -4.5401926e-10 2.5344925e-09 -390.40462 0 714800 -390.40462 -390.40462 4.1787932e-09 7.0019445e-09 8.0151413e-10 4.732921e-09 -390.40462 0 714808 -390.40462 -390.40462 5.9496283e-09 9.3177649e-10 8.8827194e-09 8.0343889e-09 -390.40462 0 Loop time of 1.1731 on 1 procs for 1036 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402384739 -390.404623648 -390.404623648 Force two-norm initial, final = 0.483652 1.56022e-11 Force max component initial, final = 0.456811 1.05664e-11 Final line search alpha, max atom move = 1 1.05664e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 87.76 Neigh | 0.020734 | 0.020734 | 0.020734 | 0.0 | 1.77 Comm | 0.025711 | 0.025711 | 0.025711 | 0.0 | 2.19 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.09 Other | | 0.09591 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 57 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 : 714808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714808 -390.35315 -390.35315 208.2974 18.385812 26.420277 580.08612 -390.35315 0 714900 -390.35816 -390.35816 -34.83199 -25.402294 -55.864568 -23.229108 -390.35816 0 715000 -390.35824 -390.35824 0.17786349 -1.8222623 0.1968255 2.1590272 -390.35824 0 715100 -390.35824 -390.35824 0.095832399 -0.00016088919 0.17146454 0.11619354 -390.35824 0 715200 -390.35824 -390.35824 -0.15374761 -0.037425221 -0.4941557 0.07033808 -390.35824 0 715300 -390.35824 -390.35824 -0.076292863 -0.0875429 -0.099350593 -0.041985095 -390.35824 0 715400 -390.35824 -390.35824 -0.012540242 0.012980915 -0.052186048 0.0015844071 -390.35824 0 715500 -390.35824 -390.35824 -0.016447345 -0.0011092321 -0.023743931 -0.024488872 -390.35824 0 715600 -390.35824 -390.35824 0.0025137641 0.0024530961 0.0021940036 0.0028941926 -390.35824 0 715700 -390.35824 -390.35824 3.4067444e-05 -0.00029094639 0.00014732026 0.00024582846 -390.35824 0 715800 -390.35824 -390.35824 1.7545956e-05 1.3154847e-05 2.1514364e-06 3.7331583e-05 -390.35824 0 715900 -390.35824 -390.35824 -3.4528044e-09 1.1065317e-07 2.3448749e-07 -3.5549907e-07 -390.35824 0 716000 -390.35824 -390.35824 1.8185315e-11 5.6848822e-10 -1.4537624e-08 1.4023691e-08 -390.35824 0 716100 -390.35824 -390.35824 -7.8103874e-09 -1.1403509e-08 -6.7927379e-09 -5.2349153e-09 -390.35824 0 716126 -390.35824 -390.35824 -4.0540607e-09 -4.8557029e-09 -2.0779482e-09 -5.2285309e-09 -390.35824 0 Loop time of 1.1553 on 1 procs for 1318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.353150303 -390.358241168 -390.358241168 Force two-norm initial, final = 0.727204 8.95988e-12 Force max component initial, final = 0.690007 6.21831e-12 Final line search alpha, max atom move = 1 6.21831e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99064 | 0.99064 | 0.99064 | 0.0 | 85.75 Neigh | 0.035084 | 0.035084 | 0.035084 | 0.0 | 3.04 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 2.80 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.12 Other | | 0.09562 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716126 -390.30855 -390.30855 332.78335 153.41084 83.817804 761.12141 -390.30855 0 716200 -390.31785 -390.31785 0.069100511 5.6261418 -3.551471 -1.8673693 -390.31785 0 716300 -390.31802 -390.31802 15.460265 19.084129 13.208532 14.088135 -390.31802 0 716400 -390.31802 -390.31802 -0.9471351 -1.1976578 -1.8401987 0.1964512 -390.31802 0 716500 -390.31802 -390.31802 0.042913992 -0.24225679 0.25474257 0.11625619 -390.31802 0 716600 -390.31802 -390.31802 0.033887738 0.083428606 -0.012794242 0.031028851 -390.31802 0 716700 -390.31802 -390.31802 0.015665592 0.01662369 0.015070138 0.015302947 -390.31802 0 716800 -390.31802 -390.31802 0.018900455 0.02153683 0.0079099158 0.02725462 -390.31802 0 716900 -390.31802 -390.31802 0.016088205 0.020414626 0.014308785 0.013541204 -390.31802 0 717000 -390.31802 -390.31802 0.0018759274 0.0016706291 0.00077817419 0.0031789788 -390.31802 0 717100 -390.31802 -390.31802 0.00061684053 0.0021389195 0.0016484364 -0.0019368344 -390.31802 0 717200 -390.31802 -390.31802 3.560918e-05 9.2620575e-05 0.00018395153 -0.00016974456 -390.31802 0 717300 -390.31802 -390.31802 3.0879785e-05 1.8620569e-05 4.6840462e-05 2.7178324e-05 -390.31802 0 717350 -390.31802 -390.31802 -1.7083549e-06 -4.0123413e-07 -1.325618e-06 -3.3982125e-06 -390.31802 0 Loop time of 1.1237 on 1 procs for 1224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.308549948 -390.31802379 -390.31802379 Force two-norm initial, final = 0.973348 4.63073e-09 Force max component initial, final = 0.905656 4.04349e-09 Final line search alpha, max atom move = 1 4.04349e-09 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95384 | 0.95384 | 0.95384 | 0.0 | 84.88 Neigh | 0.046144 | 0.046144 | 0.046144 | 0.0 | 4.11 Comm | 0.031501 | 0.031501 | 0.031501 | 0.0 | 2.80 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.10 Other | | 0.09079 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717350 -390.29457 -390.29457 148.71503 40.718951 84.28323 321.14292 -390.29457 0 717400 -390.29578 -390.29578 -14.661599 -9.5768402 -36.535641 2.1276839 -390.29578 0 717500 -390.29585 -390.29585 0.036752061 -0.70996843 0.23807153 0.58215308 -390.29585 0 717600 -390.29585 -390.29585 -0.08065947 -0.28435976 -0.43423729 0.47661865 -390.29585 0 717700 -390.29585 -390.29585 -0.4341884 -0.34910627 -0.30079347 -0.65266545 -390.29585 0 717800 -390.29585 -390.29585 -0.028598373 -0.05504162 -0.0291218 -0.0016316987 -390.29585 0 717900 -390.29585 -390.29585 -0.04413704 -0.049868072 -0.048930099 -0.033612948 -390.29585 0 718000 -390.29585 -390.29585 -0.057371066 -0.059233465 -0.028645229 -0.084234505 -390.29585 0 718025 -390.29585 -390.29585 0.0105599 0.015334353 0.0013054104 0.015039936 -390.29585 0 Loop time of 0.636873 on 1 procs for 675 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294565855 -390.295849479 -390.295849479 Force two-norm initial, final = 0.408835 3.81992e-05 Force max component initial, final = 0.382361 1.8264e-05 Final line search alpha, max atom move = 1 1.8264e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53751 | 0.53751 | 0.53751 | 0.0 | 84.40 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 4.53 Comm | 0.017877 | 0.017877 | 0.017877 | 0.0 | 2.81 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.11 Other | | 0.05178 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 718025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718025 -390.26105 -390.26105 231.16803 143.19422 69.379552 480.93032 -390.26105 0 718100 -390.26499 -390.26499 -2.6120876 -5.9507613 1.1199802 -3.0054818 -390.26499 0 718200 -390.26504 -390.26504 -0.33039136 -0.37111814 0.64374972 -1.2638057 -390.26504 0 718300 -390.26505 -390.26505 -0.2557612 -0.38871839 -0.18367056 -0.19489466 -390.26505 0 718400 -390.26505 -390.26505 -0.057918278 -0.1408342 0.11888431 -0.15180495 -390.26505 0 718500 -390.26505 -390.26505 0.21582088 0.17107289 -0.042748389 0.51913812 -390.26505 0 718600 -390.26505 -390.26505 0.059710706 0.054556293 0.091765733 0.032810092 -390.26505 0 718700 -390.26505 -390.26505 0.01632728 0.016704278 0.01705662 0.015220944 -390.26505 0 718800 -390.26505 -390.26505 0.013330645 0.016453462 0.010925587 0.012612887 -390.26505 0 718900 -390.26505 -390.26505 -5.342434e-06 -5.7681977e-06 -2.0316417e-05 1.0057312e-05 -390.26505 0 718953 -390.26505 -390.26505 1.3367244e-06 -1.4615092e-05 2.4731748e-06 1.6152091e-05 -390.26505 0 Loop time of 0.852324 on 1 procs for 928 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.261053835 -390.265045709 -390.265045709 Force two-norm initial, final = 0.635955 2.68922e-08 Force max component initial, final = 0.572764 1.92376e-08 Final line search alpha, max atom move = 1 1.92376e-08 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73679 | 0.73679 | 0.73679 | 0.0 | 86.45 Neigh | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.56 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 2.72 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.11 Other | | 0.06945 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 718953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718953 -390.22815 -390.22815 189.75185 106.26188 65.236589 397.75709 -390.22815 0 719000 -390.23075 -390.23075 -3.6035486 -3.6815105 -3.7314432 -3.397692 -390.23075 0 719100 -390.2308 -390.2308 2.8484175 0.63680421 1.4482046 6.4602436 -390.2308 0 719200 -390.2308 -390.2308 1.6358038 2.9312541 0.26116745 1.7149899 -390.2308 0 719300 -390.2308 -390.2308 0.77377215 0.50439335 1.9900919 -0.17316879 -390.2308 0 719400 -390.2308 -390.2308 0.20133721 -0.19298535 0.3386858 0.45831119 -390.2308 0 719500 -390.2308 -390.2308 0.09246671 -0.14926989 0.3234356 0.10323442 -390.2308 0 719600 -390.2308 -390.2308 0.30747665 0.41008474 0.39512867 0.11721652 -390.2308 0 719700 -390.2308 -390.2308 0.003862582 0.0039415918 -0.0009485612 0.0085947153 -390.2308 0 719800 -390.2308 -390.2308 -0.0014003583 0.00078394501 -0.0033263477 -0.0016586723 -390.2308 0 719900 -390.2308 -390.2308 -7.0723184e-08 9.4114906e-06 -4.6087057e-06 -5.0149544e-06 -390.2308 0 719912 -390.2308 -390.2308 1.5092702e-06 2.0033086e-05 3.4930899e-06 -1.8998366e-05 -390.2308 0 Loop time of 0.908802 on 1 procs for 959 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.228148917 -390.230803084 -390.230803084 Force two-norm initial, final = 0.523122 4.54275e-08 Force max component initial, final = 0.473885 2.38747e-08 Final line search alpha, max atom move = 1 2.38747e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78359 | 0.78359 | 0.78359 | 0.0 | 86.22 Neigh | 0.022549 | 0.022549 | 0.022549 | 0.0 | 2.48 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.11 Other | | 0.07681 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 719912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719912 -390.19048 -390.19048 194.77226 93.770557 66.267409 424.27881 -390.19048 0 720000 -390.19317 -390.19317 2.6595192 2.5117258 2.2854807 3.1813512 -390.19317 0 720100 -390.19319 -390.19319 0.55679469 0.32562805 0.70352256 0.64123346 -390.19319 0 720200 -390.1932 -390.1932 0.18538611 0.059719663 0.30206313 0.19437554 -390.1932 0 720300 -390.1932 -390.1932 -0.2874416 -0.2858614 -0.090119964 -0.48634343 -390.1932 0 720400 -390.1932 -390.1932 -0.21121445 -0.45810253 -0.036693255 -0.13884757 -390.1932 0 720500 -390.1932 -390.1932 -0.026850236 -0.069208965 0.046344939 -0.057686684 -390.1932 0 720600 -390.1932 -390.1932 -0.019974884 -0.016885748 0.011898532 -0.054937438 -390.1932 0 720700 -390.1932 -390.1932 -0.020157462 -0.0230593 -0.024619842 -0.012793244 -390.1932 0 720800 -390.1932 -390.1932 0.002760279 0.0026097317 0.0020594954 0.0036116099 -390.1932 0 720900 -390.1932 -390.1932 -1.4951794e-06 -1.2503417e-06 -1.5549901e-06 -1.6802064e-06 -390.1932 0 721000 -390.1932 -390.1932 2.6859427e-08 -1.4693526e-07 2.9971618e-07 -7.2202639e-08 -390.1932 0 721100 -390.1932 -390.1932 -2.9695679e-09 9.0868362e-09 -8.258126e-09 -9.737414e-09 -390.1932 0 721200 -390.1932 -390.1932 -6.8675679e-09 -1.3207047e-08 -1.1265727e-08 3.8700704e-09 -390.1932 0 721264 -390.1932 -390.1932 4.455347e-09 3.4955185e-09 5.5774034e-09 4.2931192e-09 -390.1932 0 Loop time of 1.18784 on 1 procs for 1352 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.190478629 -390.193195329 -390.193195329 Force two-norm initial, final = 0.547094 9.45169e-12 Force max component initial, final = 0.505635 6.64867e-12 Final line search alpha, max atom move = 1 6.64867e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0285 | 1.0285 | 1.0285 | 0.0 | 86.58 Neigh | 0.033971 | 0.033971 | 0.033971 | 0.0 | 2.86 Comm | 0.031466 | 0.031466 | 0.031466 | 0.0 | 2.65 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.10 Other | | 0.09244 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 78 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 : 721264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721264 -390.15371 -390.15371 213.25879 112.01011 62.305754 465.46051 -390.15371 0 721300 -390.15654 -390.15654 -1.2331861 3.6740799 -2.8398348 -4.5338034 -390.15654 0 721400 -390.15676 -390.15676 18.603045 26.887907 9.0210749 19.900152 -390.15676 0 721500 -390.15676 -390.15676 -0.16476929 -0.47096266 0.033656742 -0.057001946 -390.15676 0 721600 -390.15676 -390.15676 -0.43815749 -0.53162309 -0.50705115 -0.27579822 -390.15676 0 721700 -390.15676 -390.15676 -0.16690126 -0.2572326 -0.20336819 -0.040102979 -390.15676 0 721800 -390.15676 -390.15676 -0.03271008 0.040063985 -0.0090968793 -0.12909734 -390.15676 0 721900 -390.15676 -390.15676 0.073861551 0.1599739 0.078871606 -0.017260855 -390.15676 0 721946 -390.15676 -390.15676 0.12696868 0.090322522 0.17255515 0.11802837 -390.15676 0 Loop time of 0.625622 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.153711323 -390.156763254 -390.156763254 Force two-norm initial, final = 0.595819 0.000284473 Force max component initial, final = 0.554894 0.000205788 Final line search alpha, max atom move = 1 0.000205788 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53816 | 0.53816 | 0.53816 | 0.0 | 86.02 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 3.29 Comm | 0.016805 | 0.016805 | 0.016805 | 0.0 | 2.69 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.04932 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 721946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721946 -390.12366 -390.12366 221.19425 150.28095 49.740517 463.56128 -390.12366 0 722000 -390.12656 -390.12656 28.708037 28.993287 33.735007 23.395816 -390.12656 0 722100 -390.12669 -390.12669 -0.69420122 0.41217717 -1.974735 -0.5200458 -390.12669 0 722200 -390.1267 -390.1267 -1.069794 -1.0049861 -1.4072104 -0.79718534 -390.1267 0 722300 -390.1267 -390.1267 -0.14561777 -0.09909254 -0.13116989 -0.20659088 -390.1267 0 722400 -390.1267 -390.1267 -0.1140998 -0.0030795316 -0.34439489 0.0051750077 -390.1267 0 722495 -390.1267 -390.1267 0.028466652 0.076958853 -0.026431937 0.034873042 -390.1267 0 Loop time of 0.543545 on 1 procs for 549 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 = -390.123659212 -390.126696852 -390.126696852 Force two-norm initial, final = 0.600809 0.000111472 Force max component initial, final = 0.552846 9.18115e-05 Final line search alpha, max atom move = 1 9.18115e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44829 | 0.44829 | 0.44829 | 0.0 | 82.47 Neigh | 0.03668 | 0.03668 | 0.03668 | 0.0 | 6.75 Comm | 0.015607 | 0.015607 | 0.015607 | 0.0 | 2.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.04234 | | | 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: 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 = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722495 -390.10381 -390.10381 206.18227 179.71471 30.243072 408.58902 -390.10381 0 722500 -390.10472 -390.10472 288.2515 136.97112 -61.645492 789.42889 -390.10472 0 722600 -390.10618 -390.10618 11.783305 24.984231 18.823104 -8.4574183 -390.10618 0 722700 -390.1062 -390.1062 -0.22217379 0.026781741 -0.48473468 -0.20856843 -390.1062 0 722800 -390.1062 -390.1062 -0.1491143 -0.16504596 -0.14593914 -0.1363578 -390.1062 0 722900 -390.1062 -390.1062 0.23929002 0.08448239 0.29103189 0.34235579 -390.1062 0 723000 -390.1062 -390.1062 0.0019049428 0.00038495133 0.0038792347 0.0014506424 -390.1062 0 723100 -390.1062 -390.1062 6.0210091e-06 -6.5556582e-07 7.217603e-06 1.150099e-05 -390.1062 0 723200 -390.1062 -390.1062 8.8811715e-08 1.0950216e-07 8.4718647e-08 7.2214344e-08 -390.1062 0 723300 -390.1062 -390.1062 -1.2204227e-09 4.4387109e-09 -3.2152281e-09 -4.8847509e-09 -390.1062 0 723369 -390.1062 -390.1062 -1.0668012e-09 7.8630725e-09 -1.0631617e-08 -4.3185914e-10 -390.1062 0 Loop time of 0.796338 on 1 procs for 874 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.10381252 -390.106196861 -390.106196861 Force two-norm initial, final = 0.545503 1.60786e-11 Force max component initial, final = 0.487502 1.26919e-11 Final line search alpha, max atom move = 1 1.26919e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67466 | 0.67466 | 0.67466 | 0.0 | 84.72 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 4.26 Comm | 0.022446 | 0.022446 | 0.022446 | 0.0 | 2.82 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.11 Other | | 0.0642 | | | 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: 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 = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723369 -390.09441 -390.09441 151.2125 161.55224 7.1692103 284.91604 -390.09441 0 723400 -390.09537 -390.09537 -1.7436145 -0.93837117 5.6475764 -9.9400488 -390.09537 0 723500 -390.09552 -390.09552 0.77841365 1.7367638 1.2780798 -0.67960263 -390.09552 0 723600 -390.09552 -390.09552 -0.28737949 0.088291234 -0.31990293 -0.63052676 -390.09552 0 723700 -390.09552 -390.09552 -0.11337393 -0.18436068 0.032723317 -0.18848443 -390.09552 0 723800 -390.09552 -390.09552 0.023414252 -0.032525419 0.071740537 0.031027638 -390.09552 0 723900 -390.09552 -390.09552 -0.0050331758 -0.010248141 -0.0064718919 0.0016205055 -390.09552 0 724000 -390.09552 -390.09552 0.00094051763 0.0021691386 -0.0014003482 0.0020527625 -390.09552 0 724100 -390.09552 -390.09552 6.9236841e-06 6.3221862e-06 1.1958019e-05 2.4908472e-06 -390.09552 0 724200 -390.09552 -390.09552 1.0703633e-08 6.2753077e-08 -2.4106204e-07 2.1041986e-07 -390.09552 0 724300 -390.09552 -390.09552 -1.5866636e-08 -2.1672849e-08 -4.0692439e-08 1.476538e-08 -390.09552 0 724343 -390.09552 -390.09552 -7.0132466e-10 -8.0155873e-10 -8.6816486e-10 -4.3425041e-10 -390.09552 0 Loop time of 0.91598 on 1 procs for 974 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.094407446 -390.095523968 -390.095523968 Force two-norm initial, final = 0.397288 1.82923e-12 Force max component initial, final = 0.340095 1.03676e-12 Final line search alpha, max atom move = 1 1.03676e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79033 | 0.79033 | 0.79033 | 0.0 | 86.28 Neigh | 0.021752 | 0.021752 | 0.021752 | 0.0 | 2.37 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 2.75 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.11 Other | | 0.07754 | | | 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: 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 = 55 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 : 724343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724343 -390.09264 -390.09264 53.53448 76.660775 -21.445295 105.38796 -390.09264 0 724400 -390.09275 -390.09275 -0.20657614 -0.52342698 0.70392767 -0.8002291 -390.09275 0 724500 -390.09276 -390.09276 -0.79165385 -1.414561 -0.36724403 -0.5931565 -390.09276 0 724600 -390.09276 -390.09276 -0.5995597 -1.0659008 -0.5793349 -0.15344346 -390.09276 0 724700 -390.09276 -390.09276 -0.040763266 0.82615932 0.61088956 -1.5593387 -390.09276 0 724800 -390.09276 -390.09276 -0.049807573 -0.049048277 -0.041826744 -0.058547697 -390.09276 0 724900 -390.09276 -390.09276 -0.08402014 -0.15770813 -0.053623041 -0.04072925 -390.09276 0 725000 -390.09276 -390.09276 -0.028998893 -0.015450792 -0.02799052 -0.043555368 -390.09276 0 725100 -390.09276 -390.09276 0.030107712 0.029624053 0.030808759 0.029890325 -390.09276 0 725200 -390.09276 -390.09276 -0.00016252557 -0.00013049942 -0.00019185614 -0.00016522114 -390.09276 0 725300 -390.09276 -390.09276 2.6051391e-08 -5.8482486e-07 5.0935823e-07 1.536208e-07 -390.09276 0 725400 -390.09276 -390.09276 1.0316196e-09 1.634247e-09 1.0525131e-09 4.0809873e-10 -390.09276 0 725454 -390.09276 -390.09276 -6.6268729e-09 -1.6120624e-08 1.2762121e-08 -1.6522116e-08 -390.09276 0 Loop time of 1.01069 on 1 procs for 1111 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 = -390.092643793 -390.09275535 -390.09275535 Force two-norm initial, final = 0.15875 3.98112e-11 Force max component initial, final = 0.12584 1.97287e-11 Final line search alpha, max atom move = 1 1.97287e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88737 | 0.88737 | 0.88737 | 0.0 | 87.80 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 1.12 Comm | 0.026985 | 0.026985 | 0.026985 | 0.0 | 2.67 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.11 Other | | 0.08378 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 725454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725454 -390.09672 -390.09672 -50.08796 -26.915001 -47.396775 -75.952103 -390.09672 0 725500 -390.09692 -390.09692 -0.50470264 -2.6347453 1.8953756 -0.77473827 -390.09692 0 725600 -390.09693 -390.09693 0.79752637 -0.05675889 0.99824304 1.451095 -390.09693 0 725700 -390.09693 -390.09693 0.182302 0.20149 -0.11524597 0.46066197 -390.09693 0 725800 -390.09693 -390.09693 0.0084921519 0.0027036817 0.015748996 0.0070237779 -390.09693 0 725900 -390.09693 -390.09693 0.018396036 0.0038753084 0.0099189147 0.041393886 -390.09693 0 726000 -390.09693 -390.09693 0.0003462807 0.00083531922 -0.00010101889 0.00030454175 -390.09693 0 726100 -390.09693 -390.09693 0.00016003093 5.6474174e-05 0.00027101015 0.00015260848 -390.09693 0 726200 -390.09693 -390.09693 1.4777703e-05 1.0969958e-05 1.8818194e-05 1.4544958e-05 -390.09693 0 726300 -390.09693 -390.09693 3.6288434e-09 1.0878548e-08 -4.85178e-08 4.8525782e-08 -390.09693 0 726362 -390.09693 -390.09693 -4.3698443e-11 2.37573e-10 1.6559234e-10 -5.3426067e-10 -390.09693 0 Loop time of 0.760962 on 1 procs for 908 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.096717644 -390.096926532 -390.096926532 Force two-norm initial, final = 0.117209 1.89024e-12 Force max component initial, final = 0.0907016 6.37977e-13 Final line search alpha, max atom move = 1 6.37977e-13 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66913 | 0.66913 | 0.66913 | 0.0 | 87.93 Neigh | 0.010285 | 0.010285 | 0.010285 | 0.0 | 1.35 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 2.63 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.11 Other | | 0.06057 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 726362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726362 -390.10785 -390.10785 -126.32224 -93.261387 -59.177844 -226.52749 -390.10785 0 726400 -390.10897 -390.10897 2.2216865 4.8594359 1.601789 0.2038347 -390.10897 0 726500 -390.10905 -390.10905 -0.54911749 -0.23271594 -1.7840064 0.36936985 -390.10905 0 726600 -390.10905 -390.10905 -0.84470194 -0.041035735 -1.1654378 -1.3276323 -390.10905 0 726700 -390.10905 -390.10905 -0.031774549 -0.022607608 -0.038751653 -0.033964386 -390.10905 0 726800 -390.10905 -390.10905 -0.020615706 0.0060942384 -0.011237731 -0.056703627 -390.10905 0 726900 -390.10905 -390.10905 0.0048687961 -0.0016166294 0.017530784 -0.0013077662 -390.10905 0 727000 -390.10905 -390.10905 -0.04461182 -0.036453651 -0.045624137 -0.051757672 -390.10905 0 727100 -390.10905 -390.10905 0.00041364857 0.00076097955 0.0010484508 -0.00056848466 -390.10905 0 727200 -390.10905 -390.10905 -8.3333866e-05 -5.367431e-05 9.3524392e-05 -0.00028985168 -390.10905 0 727300 -390.10905 -390.10905 4.1245781e-06 3.3483788e-06 -5.9414351e-06 1.4966791e-05 -390.10905 0 727400 -390.10905 -390.10905 -7.4291981e-09 -1.7787713e-08 3.1330641e-09 -7.632945e-09 -390.10905 0 727500 -390.10905 -390.10905 6.4613142e-09 1.3738094e-08 9.9748777e-09 -4.3290296e-09 -390.10905 0 727520 -390.10905 -390.10905 4.613408e-09 7.8679753e-09 -6.5457892e-09 1.2518038e-08 -390.10905 0 Loop time of 1.01263 on 1 procs for 1158 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.107845413 -390.109048524 -390.109048524 Force two-norm initial, final = 0.311606 2.08648e-11 Force max component initial, final = 0.270483 1.49458e-11 Final line search alpha, max atom move = 1 1.49458e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87858 | 0.87858 | 0.87858 | 0.0 | 86.76 Neigh | 0.024294 | 0.024294 | 0.024294 | 0.0 | 2.40 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 2.69 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.11 Other | | 0.08112 | | | 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: 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 = 60 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 : 727520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727520 -390.12804 -390.12804 -172.66614 -116.68012 -63.465068 -337.85324 -390.12804 0 727600 -390.13033 -390.13033 -12.312116 1.7222576 -27.084722 -11.573883 -390.13033 0 727700 -390.13038 -390.13038 0.097971946 -1.7322228 1.1150841 0.91105447 -390.13038 0 727800 -390.13038 -390.13038 0.63881798 1.3316723 1.2123029 -0.62752121 -390.13038 0 727900 -390.13038 -390.13038 -0.55784501 -0.34903309 -1.4532987 0.1287968 -390.13038 0 728000 -390.13038 -390.13038 0.042824131 0.14606365 0.07330874 -0.090899993 -390.13038 0 728100 -390.13038 -390.13038 0.0053961489 -0.014496548 0.034062856 -0.0033778604 -390.13038 0 728200 -390.13038 -390.13038 -0.00020134588 0.0015971257 -0.01589411 0.013692947 -390.13038 0 728300 -390.13038 -390.13038 0.00092094476 0.00030325507 0.0013596797 0.0010998995 -390.13038 0 728400 -390.13038 -390.13038 4.94013e-06 1.3200318e-05 -9.5344949e-06 1.1154567e-05 -390.13038 0 728500 -390.13038 -390.13038 1.4671378e-08 2.3920641e-08 7.6852251e-10 1.9324971e-08 -390.13038 0 728600 -390.13038 -390.13038 6.842027e-09 -1.6056355e-08 9.0434374e-09 2.7538999e-08 -390.13038 0 728700 -390.13038 -390.13038 -2.4166479e-09 -7.35864e-09 -4.0136868e-09 4.122383e-09 -390.13038 0 728704 -390.13038 -390.13038 -1.2189143e-08 -1.6069763e-08 -1.5167527e-08 -5.3301381e-09 -390.13038 0 Loop time of 1.04491 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.12804211 -390.13038151 -390.13038151 Force two-norm initial, final = 0.4485 2.73844e-11 Force max component initial, final = 0.403286 1.91761e-11 Final line search alpha, max atom move = 1 1.91761e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90725 | 0.90725 | 0.90725 | 0.0 | 86.83 Neigh | 0.025709 | 0.025709 | 0.025709 | 0.0 | 2.46 Comm | 0.029314 | 0.029314 | 0.029314 | 0.0 | 2.81 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.11 Other | | 0.08122 | | | 7.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 728704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728704 -390.15766 -390.15766 -197.08933 -114.42163 -67.95537 -408.89099 -390.15766 0 728800 -390.16065 -390.16065 16.909251 14.69483 10.497925 25.534996 -390.16065 0 728900 -390.16068 -390.16068 -0.08400052 -0.12239268 -0.038740949 -0.090867927 -390.16068 0 729000 -390.16068 -390.16068 -0.43292573 -1.1147031 0.20333835 -0.38741244 -390.16068 0 729100 -390.16068 -390.16068 -0.010251999 0.0080007974 -0.039260212 0.00050341789 -390.16068 0 729121 -390.16068 -390.16068 0.043415764 0.074820019 0.017451018 0.037976254 -390.16068 0 Loop time of 0.408567 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.157662737 -390.160679457 -390.160679457 Force two-norm initial, final = 0.531249 0.000114759 Force max component initial, final = 0.487887 8.92433e-05 Final line search alpha, max atom move = 1 8.92433e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32896 | 0.32896 | 0.32896 | 0.0 | 80.52 Neigh | 0.036501 | 0.036501 | 0.036501 | 0.0 | 8.93 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 3.04 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03021 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 90 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 : 729121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729121 -390.19438 -390.19438 -211.48404 -114.54619 -74.766813 -445.13911 -390.19438 0 729200 -390.1975 -390.1975 -12.790971 -18.381349 -8.1126788 -11.878885 -390.1975 0 729300 -390.19755 -390.19755 -0.27527703 -0.1386213 -0.32723093 -0.35997885 -390.19755 0 729400 -390.19755 -390.19755 0.23574669 0.11665672 0.34801904 0.24256429 -390.19755 0 729500 -390.19755 -390.19755 0.0007636787 0.038482758 -0.039520542 0.0033288195 -390.19755 0 729600 -390.19755 -390.19755 -0.031752363 -0.083662303 -0.024007817 0.01241303 -390.19755 0 729700 -390.19755 -390.19755 -0.069435881 0.023275993 -0.16644917 -0.065134462 -390.19755 0 729800 -390.19755 -390.19755 -0.0015022611 -0.0019408996 -0.0011603051 -0.0014055785 -390.19755 0 729900 -390.19755 -390.19755 -7.3437442e-06 8.5078184e-05 0.00021832099 -0.0003254304 -390.19755 0 729919 -390.19755 -390.19755 0.00024503599 0.00013385311 0.00031597141 0.00028528346 -390.19755 0 Loop time of 0.735759 on 1 procs for 798 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.194383224 -390.197551025 -390.197551025 Force two-norm initial, final = 0.574761 5.32697e-07 Force max component initial, final = 0.530917 3.76713e-07 Final line search alpha, max atom move = 1 3.76713e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62457 | 0.62457 | 0.62457 | 0.0 | 84.89 Neigh | 0.032105 | 0.032105 | 0.032105 | 0.0 | 4.36 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 2.87 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.05695 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 84 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 : 729919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729919 -390.23443 -390.23443 -225.27203 -130.00541 -81.182065 -464.6286 -390.23443 0 730000 -390.23757 -390.23757 -6.6694858 -5.3185788 -11.3975 -3.292379 -390.23757 0 730100 -390.23761 -390.23761 0.47221191 -0.056091256 0.72877339 0.7439536 -390.23761 0 730200 -390.23761 -390.23761 0.30881739 0.67814444 0.31838235 -0.07007463 -390.23761 0 730300 -390.23761 -390.23761 -0.032289312 0.11672884 0.10407228 -0.31766905 -390.23761 0 730400 -390.23761 -390.23761 -0.069172669 0.038339486 -0.099349702 -0.14650779 -390.23761 0 730500 -390.23761 -390.23761 -0.04094249 -0.036771559 -0.010856933 -0.075198979 -390.23761 0 730600 -390.23761 -390.23761 -0.033268467 -0.053315507 -0.03853315 -0.0079567428 -390.23761 0 730647 -390.23761 -390.23761 0.00050724141 0.025860907 -0.010080949 -0.014258234 -390.23761 0 Loop time of 0.634075 on 1 procs for 728 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.23443179 -390.237609894 -390.237609894 Force two-norm initial, final = 0.602669 3.8505e-05 Force max component initial, final = 0.55394 3.08203e-05 Final line search alpha, max atom move = 1 3.08203e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54875 | 0.54875 | 0.54875 | 0.0 | 86.54 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.69 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.71 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Other | | 0.05027 | | | 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: 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 = 48 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 : 730647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730647 -390.27566 -390.27566 -245.69627 -150.62778 -84.153526 -502.3075 -390.27566 0 730700 -390.27925 -390.27925 -5.3732162 13.659107 -34.573199 4.7944426 -390.27925 0 730800 -390.27939 -390.27939 0.4848287 0.46350673 2.0432336 -1.0522542 -390.27939 0 730900 -390.2794 -390.2794 0.1556743 -0.073639847 0.22814583 0.31251691 -390.2794 0 731000 -390.2794 -390.2794 0.58273309 -0.25986143 2.9078653 -0.89980458 -390.2794 0 731100 -390.2794 -390.2794 -0.39428376 -0.21034921 -0.74109767 -0.2314044 -390.2794 0 731200 -390.2794 -390.2794 -0.13407791 -0.1084543 -0.28275299 -0.011026442 -390.2794 0 731300 -390.2794 -390.2794 -0.038252026 -0.05936146 0.03394513 -0.089339747 -390.2794 0 731400 -390.2794 -390.2794 -0.0016495993 -0.0026595458 0.000247819 -0.002537071 -390.2794 0 731500 -390.2794 -390.2794 -0.0019313974 -0.0054024924 -0.0020635615 0.0016718616 -390.2794 0 731600 -390.2794 -390.2794 -0.0015727096 -0.0024719604 -0.0018456982 -0.00040047018 -390.2794 0 731700 -390.2794 -390.2794 -1.8203346e-05 -1.7412297e-05 -1.8320069e-05 -1.8877671e-05 -390.2794 0 731800 -390.2794 -390.2794 -2.7939651e-08 -2.6502767e-08 -4.9531214e-09 -5.2363064e-08 -390.2794 0 731859 -390.2794 -390.2794 2.9946701e-09 7.3535158e-09 1.5974522e-08 -1.4344028e-08 -390.2794 0 Loop time of 1.09817 on 1 procs for 1212 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275659174 -390.279397617 -390.279397617 Force two-norm initial, final = 0.653257 3.24729e-11 Force max component initial, final = 0.598621 1.90291e-11 Final line search alpha, max atom move = 1 1.90291e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94355 | 0.94355 | 0.94355 | 0.0 | 85.92 Neigh | 0.034963 | 0.034963 | 0.034963 | 0.0 | 3.18 Comm | 0.029984 | 0.029984 | 0.029984 | 0.0 | 2.73 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.10 Other | | 0.08832 | | | 8.04 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 86 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731859 -390.32112 -390.32112 -295.86717 -173.53959 -87.742352 -626.31957 -390.32112 0 731900 -390.32775 -390.32775 20.075217 29.633855 19.022336 11.569461 -390.32775 0 732000 -390.32816 -390.32816 -0.41796386 -0.84199351 1.1038865 -1.5157845 -390.32816 0 732100 -390.32819 -390.32819 0.30514363 1.2103255 0.55309338 -0.84798801 -390.32819 0 732200 -390.32819 -390.32819 0.52730359 1.0125534 0.56004134 0.0093160873 -390.32819 0 732300 -390.32819 -390.32819 0.045856871 -0.023765167 0.12687451 0.034461271 -390.32819 0 732400 -390.32819 -390.32819 0.04520289 0.040519741 0.043250623 0.051838306 -390.32819 0 732500 -390.32819 -390.32819 0.017208301 0.0082780261 0.017500497 0.025846379 -390.32819 0 732600 -390.32819 -390.32819 0.0024687049 0.01294687 -0.010147411 0.0046066549 -390.32819 0 732700 -390.32819 -390.32819 0.00041709996 0.0011748243 -0.00019899571 0.00027547127 -390.32819 0 732800 -390.32819 -390.32819 2.6398453e-05 -7.6890918e-06 5.9293012e-05 2.759144e-05 -390.32819 0 732900 -390.32819 -390.32819 1.1520534e-05 -5.8052419e-06 3.6603807e-05 3.7630365e-06 -390.32819 0 733000 -390.32819 -390.32819 3.8792331e-09 8.8942898e-09 9.1107338e-09 -6.3673242e-09 -390.32819 0 733100 -390.32819 -390.32819 9.0165528e-09 5.9595288e-09 4.635228e-09 1.6454902e-08 -390.32819 0 733183 -390.32819 -390.32819 -5.8320044e-10 6.7436581e-10 2.4435722e-10 -2.6683243e-09 -390.32819 0 Loop time of 1.29415 on 1 procs for 1324 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321120756 -390.328192645 -390.328192645 Force two-norm initial, final = 0.807434 3.36625e-12 Force max component initial, final = 0.746077 3.17843e-12 Final line search alpha, max atom move = 1 3.17843e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 85.77 Neigh | 0.044724 | 0.044724 | 0.044724 | 0.0 | 3.46 Comm | 0.034796 | 0.034796 | 0.034796 | 0.0 | 2.69 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.10 Other | | 0.1031 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 104 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 : 733183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733183 -390.38444 -390.38444 -311.10041 -109.12989 -77.458922 -746.71243 -390.38444 0 733200 -390.3923 -390.3923 -145.91496 -183.2883 -105.60053 -148.85606 -390.3923 0 733300 -390.39351 -390.39351 3.4570416 3.3822394 6.5859663 0.40291905 -390.39351 0 733400 -390.39353 -390.39353 -1.2468167 -2.2344469 -0.18476706 -1.321236 -390.39353 0 733500 -390.39353 -390.39353 -0.42717948 -0.81827194 -0.64342956 0.18016305 -390.39353 0 733600 -390.39353 -390.39353 -0.34047134 -1.0654301 0.62221575 -0.57819966 -390.39353 0 733700 -390.39353 -390.39353 -0.38273618 -0.15311154 -0.58982061 -0.40527638 -390.39353 0 733800 -390.39353 -390.39353 -0.079007047 -0.13324969 -0.028961031 -0.074810419 -390.39353 0 733900 -390.39353 -390.39353 0.02783745 0.020713255 0.052694235 0.01010486 -390.39353 0 734000 -390.39353 -390.39353 -0.015140548 -0.020657309 -0.017075181 -0.0076891527 -390.39353 0 734100 -390.39353 -390.39353 -0.0027242588 -0.0042087317 -0.01376592 0.009801875 -390.39353 0 734200 -390.39353 -390.39353 -0.0097330646 -0.0060368983 -0.0084831561 -0.014679139 -390.39353 0 734300 -390.39353 -390.39353 -0.0010147659 -0.00071817994 0.0033444103 -0.0056705281 -390.39353 0 734400 -390.39353 -390.39353 -0.00011697314 -0.00024614331 -0.0011898207 0.0010850446 -390.39353 0 734500 -390.39353 -390.39353 -0.00015936344 0.00061082776 -0.00067682321 -0.00041209486 -390.39353 0 734600 -390.39353 -390.39353 -1.7082273e-06 3.1767519e-06 6.0773866e-06 -1.437882e-05 -390.39353 0 734700 -390.39353 -390.39353 9.0648891e-08 1.0847857e-07 8.2451043e-08 8.1017062e-08 -390.39353 0 734800 -390.39353 -390.39353 4.8009092e-09 1.0081097e-08 -3.1293837e-09 7.4510146e-09 -390.39353 0 734900 -390.39353 -390.39353 4.5522201e-09 4.2087571e-09 6.5720645e-09 2.8758386e-09 -390.39353 0 734906 -390.39353 -390.39353 -5.8792667e-09 -5.2912229e-09 -5.4459369e-09 -6.9006402e-09 -390.39353 0 Loop time of 1.58755 on 1 procs for 1723 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384438498 -390.393528886 -390.393528886 Force two-norm initial, final = 0.936951 1.22574e-11 Force max component initial, final = 0.888918 8.2158e-12 Final line search alpha, max atom move = 1 8.2158e-12 Iterations, force evaluations = 1723 3446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3743 | 1.3743 | 1.3743 | 0.0 | 86.57 Neigh | 0.037196 | 0.037196 | 0.037196 | 0.0 | 2.34 Comm | 0.043095 | 0.043095 | 0.043095 | 0.0 | 2.71 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.02 Modify | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.11 Other | | 0.1309 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734906 -390.45906 -390.45906 -197.12354 -10.967059 -5.0596295 -575.34393 -390.45906 0 735000 -390.46348 -390.46348 -12.120205 -8.8402612 -17.924001 -9.596352 -390.46348 0 735100 -390.46351 -390.46351 0.53050323 0.82722728 0.57365541 0.190627 -390.46351 0 735200 -390.46351 -390.46351 -0.17454323 -0.4744329 0.026905273 -0.076102073 -390.46351 0 735300 -390.46351 -390.46351 -0.10778349 -0.23700102 -0.1064995 0.020150044 -390.46351 0 735400 -390.46351 -390.46351 -0.012159095 0.012999892 -0.028038829 -0.021438347 -390.46351 0 735500 -390.46351 -390.46351 -0.0051219485 -0.0029236685 -0.0072227581 -0.0052194188 -390.46351 0 735600 -390.46351 -390.46351 -0.006312216 -0.0069586202 -0.0054652316 -0.0065127962 -390.46351 0 735700 -390.46351 -390.46351 6.3826871e-07 5.0101968e-06 1.7314747e-06 -4.8268653e-06 -390.46351 0 735800 -390.46351 -390.46351 -5.0617571e-08 1.4832763e-07 -3.4681314e-07 4.6632797e-08 -390.46351 0 735900 -390.46351 -390.46351 -3.4266343e-09 -1.0990369e-08 6.1950236e-09 -5.4845576e-09 -390.46351 0 735997 -390.46351 -390.46351 2.1888201e-09 6.4363085e-10 2.1231048e-09 3.7997245e-09 -390.46351 0 Loop time of 1.00798 on 1 procs for 1091 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 = -390.459057902 -390.463511685 -390.463511685 Force two-norm initial, final = 0.712331 5.41146e-12 Force max component initial, final = 0.684518 4.52174e-12 Final line search alpha, max atom move = 1 4.52174e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86795 | 0.86795 | 0.86795 | 0.0 | 86.11 Neigh | 0.028753 | 0.028753 | 0.028753 | 0.0 | 2.85 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 2.76 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.11 Other | | 0.0822 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 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 : 735997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735997 -390.52402 -390.52402 -114.96965 -10.680387 53.012796 -387.24136 -390.52402 0 736000 -390.52422 -390.52422 106.78619 36.203862 -27.971176 312.12588 -390.52422 0 736100 -390.52589 -390.52589 -0.10624873 12.361939 3.2821262 -15.962812 -390.52589 0 736200 -390.52591 -390.52591 -0.73562813 -0.88182571 -1.431709 0.10665028 -390.52591 0 736300 -390.52591 -390.52591 -0.99952569 -0.57998585 -0.78348349 -1.6351077 -390.52591 0 736400 -390.52591 -390.52591 -0.084158846 -0.21069674 -0.21832804 0.17654824 -390.52591 0 736500 -390.52591 -390.52591 -0.056647067 -0.32291516 0.2678219 -0.11484793 -390.52591 0 736600 -390.52591 -390.52591 -0.0025603497 -0.011983746 0.0044043844 -0.00010168776 -390.52591 0 736700 -390.52591 -390.52591 -0.00014224378 0.00020568321 -0.00036166268 -0.00027075188 -390.52591 0 736740 -390.52591 -390.52591 0.00021458923 0.00024059739 0.00019418423 0.00020898607 -390.52591 0 Loop time of 0.702232 on 1 procs for 743 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524024081 -390.525906773 -390.525906773 Force two-norm initial, final = 0.483616 5.5692e-07 Force max component initial, final = 0.460588 2.86106e-07 Final line search alpha, max atom move = 1 2.86106e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58534 | 0.58534 | 0.58534 | 0.0 | 83.35 Neigh | 0.042821 | 0.042821 | 0.042821 | 0.0 | 6.10 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05373 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 99 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736740 -390.57379 -390.57379 -60.681181 -23.044919 78.688548 -237.68717 -390.57379 0 736800 -390.57446 -390.57446 1.1465955 3.3908305 0.073051367 -0.024095254 -390.57446 0 736900 -390.57448 -390.57448 -0.070065281 -0.017598095 -0.083403963 -0.10919378 -390.57448 0 737000 -390.57448 -390.57448 -0.040078067 -0.14485379 0.099375042 -0.074755452 -390.57448 0 737100 -390.57448 -390.57448 0.049860758 0.060684587 0.036051931 0.052845757 -390.57448 0 737200 -390.57448 -390.57448 0.0086243088 0.0013643384 0.021802838 0.0027057503 -390.57448 0 737300 -390.57448 -390.57448 0.00078940992 0.0002539208 0.0035888127 -0.0014745037 -390.57448 0 737337 -390.57448 -390.57448 -0.001181414 0.0025218213 -0.0054180203 -0.00064804296 -390.57448 0 Loop time of 0.578595 on 1 procs for 597 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573791253 -390.574484165 -390.574484165 Force two-norm initial, final = 0.309166 7.46466e-06 Force max component initial, final = 0.282664 6.44174e-06 Final line search alpha, max atom move = 1 6.44174e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49639 | 0.49639 | 0.49639 | 0.0 | 85.79 Neigh | 0.019352 | 0.019352 | 0.019352 | 0.0 | 3.34 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 2.68 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.0466 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 737337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737337 -390.60677 -390.60677 -14.723531 -1.5688397 81.515296 -124.11705 -390.60677 0 737400 -390.60693 -390.60693 -0.11464235 0.53739052 -2.9006967 2.0193791 -390.60693 0 737500 -390.60693 -390.60693 0.39209913 -0.054039933 0.65341387 0.57692345 -390.60693 0 737600 -390.60693 -390.60693 0.1231968 -0.019738466 0.25585909 0.13346979 -390.60693 0 737666 -390.60693 -390.60693 0.0080816984 0.019803419 0.00058721358 0.0038544632 -390.60693 0 Loop time of 0.330368 on 1 procs for 329 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.606766396 -390.606933648 -390.606933648 Force two-norm initial, final = 0.179936 2.42462e-05 Force max component initial, final = 0.147591 2.35481e-05 Final line search alpha, max atom move = 1 2.35481e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28125 | 0.28125 | 0.28125 | 0.0 | 85.13 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 3.78 Comm | 0.0091054 | 0.0091054 | 0.0091054 | 0.0 | 2.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.10 Other | | 0.02713 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 737666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737666 -390.62265 -390.62265 -16.02742 -28.052884 53.456507 -73.485884 -390.62265 0 737700 -390.62269 -390.62269 3.3247129 -1.2356262 3.0217837 8.1879812 -390.62269 0 737800 -390.62269 -390.62269 -0.32384538 0.035536857 -0.54997572 -0.45709728 -390.62269 0 737900 -390.62269 -390.62269 -0.25165817 -0.41026805 -0.059795916 -0.28491056 -390.62269 0 738000 -390.62269 -390.62269 -0.056778727 -0.070816467 -0.047813688 -0.051706024 -390.62269 0 738100 -390.62269 -390.62269 -0.0027066895 -0.0041949029 0.001163977 -0.0050891427 -390.62269 0 738145 -390.62269 -390.62269 0.0096177085 0.011537157 0.0060165538 0.011299414 -390.62269 0 Loop time of 0.531131 on 1 procs for 479 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.622654611 -390.622691977 -390.622691977 Force two-norm initial, final = 0.113646 2.50387e-05 Force max component initial, final = 0.0873817 1.37188e-05 Final line search alpha, max atom move = 1 1.37188e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47312 | 0.47312 | 0.47312 | 0.0 | 89.08 Neigh | 0.0064626 | 0.0064626 | 0.0064626 | 0.0 | 1.22 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 3.63 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.08 Other | | 0.03174 | | | 5.98 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 738145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738145 -390.62064 -390.62064 -33.652801 -77.85453 18.760077 -41.86395 -390.62064 0 738200 -390.62065 -390.62065 -0.1878844 -0.25153503 0.17105568 -0.48317384 -390.62065 0 738300 -390.62065 -390.62065 -0.074267987 -0.22374306 0.015681302 -0.014742208 -390.62065 0 738331 -390.62065 -390.62065 0.00046881066 0.0058065336 -0.020827011 0.016426909 -390.62065 0 Loop time of 0.177148 on 1 procs for 186 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.620637742 -390.620651658 -390.620651658 Force two-norm initial, final = 0.107797 5.31867e-05 Force max component initial, final = 0.0925741 2.4762e-05 Final line search alpha, max atom move = 1 2.4762e-05 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15546 | 0.15546 | 0.15546 | 0.0 | 87.76 Neigh | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.99 Comm | 0.0046904 | 0.0046904 | 0.0046904 | 0.0 | 2.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.02 Modify | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.11 Other | | 0.01501 | | | 8.47 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 738331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738331 -390.59978 -390.59978 25.566669 -19.213735 17.670677 78.243066 -390.59978 0 738400 -390.59998 -390.59998 -0.31528327 1.6100508 -3.0185644 0.46266371 -390.59998 0 738500 -390.59999 -390.59999 0.27381117 -0.29434827 1.5680253 -0.45224356 -390.59999 0 738600 -390.59999 -390.59999 0.0040349303 0.52050948 -0.54081667 0.032411984 -390.59999 0 738686 -390.59999 -390.59999 0.012502657 0.011130846 0.012684056 0.013693068 -390.59999 0 Loop time of 0.351484 on 1 procs for 355 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 = -390.599782784 -390.59998925 -390.59998925 Force two-norm initial, final = 0.107702 3.63655e-05 Force max component initial, final = 0.0930324 1.62807e-05 Final line search alpha, max atom move = 1 1.62807e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29726 | 0.29726 | 0.29726 | 0.0 | 84.57 Neigh | 0.014601 | 0.014601 | 0.014601 | 0.0 | 4.15 Comm | 0.0099087 | 0.0099087 | 0.0099087 | 0.0 | 2.82 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.11 Other | | 0.02926 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 738686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738686 -390.56358 -390.56358 91.375649 33.485216 16.384354 224.25738 -390.56358 0 738700 -390.56442 -390.56442 20.72723 23.22361 32.762172 6.1959094 -390.56442 0 738800 -390.56462 -390.56462 0.4065503 -0.95142732 -0.079166805 2.250245 -390.56462 0 738900 -390.56462 -390.56462 1.068648 0.49993758 1.5512615 1.154745 -390.56462 0 739000 -390.56462 -390.56462 -0.00060057859 -0.45621551 -0.17483953 0.6292533 -390.56462 0 739100 -390.56462 -390.56462 -0.0060553597 -0.015686894 -0.013127744 0.01064856 -390.56462 0 739200 -390.56462 -390.56462 0.015155252 0.0017723936 0.015336689 0.028356673 -390.56462 0 739300 -390.56462 -390.56462 8.5382637e-07 2.8300752e-05 -0.00022101333 0.00019527406 -390.56462 0 739400 -390.56462 -390.56462 -2.3443337e-05 -0.00010034169 -8.7817364e-05 0.00011782904 -390.56462 0 739495 -390.56462 -390.56462 7.9611949e-11 2.4492981e-08 -1.6021856e-09 -2.265196e-08 -390.56462 0 Loop time of 0.852458 on 1 procs for 809 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56358258 -390.564621295 -390.564621295 Force two-norm initial, final = 0.284745 4.20315e-11 Force max component initial, final = 0.266661 2.91307e-11 Final line search alpha, max atom move = 1 2.91307e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73942 | 0.73942 | 0.73942 | 0.0 | 86.74 Neigh | 0.028675 | 0.028675 | 0.028675 | 0.0 | 3.36 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 2.48 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.09 Other | | 0.06235 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 66 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 : 739495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739495 -390.52143 -390.52143 156.18299 86.961208 10.778452 370.80931 -390.52143 0 739500 -390.52279 -390.52279 77.445642 -100.35581 -269.76519 602.45793 -390.52279 0 739600 -390.52425 -390.52425 0.7255697 0.73919283 0.83841974 0.59909654 -390.52425 0 739700 -390.52426 -390.52426 0.71607446 0.46248523 0.97459264 0.71114551 -390.52426 0 739800 -390.52426 -390.52426 -0.098291251 -0.087594711 -0.10615703 -0.10112201 -390.52426 0 739900 -390.52426 -390.52426 0.0046668424 0.01671854 0.0057526317 -0.0084706445 -390.52426 0 740000 -390.52426 -390.52426 0.0016223589 -0.0032743519 0.0045561273 0.0035853015 -390.52426 0 740100 -390.52426 -390.52426 0.0012495195 0.0009222368 0.0013789279 0.0014473939 -390.52426 0 740200 -390.52426 -390.52426 -2.0702472e-05 -3.4652903e-05 6.3463908e-06 -3.3800904e-05 -390.52426 0 740300 -390.52426 -390.52426 4.2984074e-08 6.6648813e-08 5.6991258e-08 5.3121527e-09 -390.52426 0 740400 -390.52426 -390.52426 1.4477394e-08 1.3000634e-08 1.7267739e-08 1.316381e-08 -390.52426 0 740500 -390.52426 -390.52426 -2.8772422e-09 -3.7072862e-09 -4.313328e-09 -6.1111243e-10 -390.52426 0 740555 -390.52426 -390.52426 9.7741453e-10 4.5093368e-10 2.5895167e-09 -1.082068e-10 -390.52426 0 Loop time of 1.0523 on 1 procs for 1060 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521428759 -390.524256009 -390.524256009 Force two-norm initial, final = 0.47224 3.27458e-12 Force max component initial, final = 0.441003 3.08117e-12 Final line search alpha, max atom move = 1 3.08117e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90511 | 0.90511 | 0.90511 | 0.0 | 86.01 Neigh | 0.035751 | 0.035751 | 0.035751 | 0.0 | 3.40 Comm | 0.027361 | 0.027361 | 0.027361 | 0.0 | 2.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.11 Other | | 0.08276 | | | 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: 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 = 62 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 : 740555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740555 -390.48732 -390.48732 207.31076 160.68506 3.240982 458.00624 -390.48732 0 740600 -390.49144 -390.49144 41.767438 128.69639 -61.008766 57.614695 -390.49144 0 740700 -390.4917 -390.4917 -2.303058 -6.1923197 -1.5701516 0.85329743 -390.4917 0 740800 -390.4917 -390.4917 -1.2217469 0.6112161 -0.12536546 -4.1510913 -390.4917 0 740900 -390.4917 -390.4917 0.082900758 -0.23687168 0.53732906 -0.051755101 -390.4917 0 741000 -390.4917 -390.4917 0.01750574 0.080430823 -0.00065245833 -0.027261144 -390.4917 0 741100 -390.4917 -390.4917 -0.08189796 -0.10122656 -0.021564517 -0.1229028 -390.4917 0 741200 -390.4917 -390.4917 0.014351617 0.013845708 0.013784018 0.015425124 -390.4917 0 741300 -390.4917 -390.4917 0.00010349795 9.6102435e-05 -0.00045230756 0.00066669897 -390.4917 0 741379 -390.4917 -390.4917 3.2986453e-06 1.7507699e-05 -5.110899e-06 -2.5008637e-06 -390.4917 0 Loop time of 0.798976 on 1 procs for 824 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 = -390.48732088 -390.491699137 -390.491699137 Force two-norm initial, final = 0.597591 2.20795e-08 Force max component initial, final = 0.544903 2.08375e-08 Final line search alpha, max atom move = 1 2.08375e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67892 | 0.67892 | 0.67892 | 0.0 | 84.97 Neigh | 0.032893 | 0.032893 | 0.032893 | 0.0 | 4.12 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.73 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.10 Other | | 0.06435 | | | 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: 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 = 80 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 : 741379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741379 -390.46477 -390.46477 66.682442 37.659919 -18.459529 180.84693 -390.46477 0 741400 -390.46517 -390.46517 -52.559052 -1.3148864 -101.05548 -55.306787 -390.46517 0 741500 -390.46524 -390.46524 -3.7678099 -6.1601496 1.248701 -6.3919812 -390.46524 0 741600 -390.46524 -390.46524 0.33860025 -0.28326707 0.81467031 0.48439751 -390.46524 0 741700 -390.46524 -390.46524 0.043470984 0.080383811 0.010203186 0.039825955 -390.46524 0 741800 -390.46524 -390.46524 0.00036747018 -0.0011150767 7.7130515e-05 0.0021403567 -390.46524 0 741900 -390.46524 -390.46524 2.8527723e-06 2.3055007e-05 3.2096055e-05 -4.6592745e-05 -390.46524 0 742000 -390.46524 -390.46524 -3.1741269e-08 2.7888103e-08 -1.2302039e-07 -9.152154e-11 -390.46524 0 742100 -390.46524 -390.46524 5.2547145e-09 3.4438408e-09 9.9873447e-09 2.3329579e-09 -390.46524 0 742145 -390.46524 -390.46524 8.551651e-09 1.80682e-08 -2.8170679e-09 1.0403821e-08 -390.46524 0 Loop time of 0.778783 on 1 procs for 766 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46476927 -390.465241187 -390.465241187 Force two-norm initial, final = 0.227519 2.62096e-11 Force max component initial, final = 0.215267 2.15097e-11 Final line search alpha, max atom move = 1 2.15097e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6689 | 0.6689 | 0.6689 | 0.0 | 85.89 Neigh | 0.019784 | 0.019784 | 0.019784 | 0.0 | 2.54 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.47 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.10 Other | | 0.06995 | | | 8.98 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 48 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 : 742145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742145 -390.43627 -390.43627 -59.403828 -111.98116 -35.941662 -30.288665 -390.43627 0 742200 -390.43633 -390.43633 -0.90537392 1.3404813 -1.5244646 -2.5321385 -390.43633 0 742300 -390.43633 -390.43633 0.86343595 0.97396643 0.38688221 1.2294592 -390.43633 0 742400 -390.43633 -390.43633 -0.38604073 -0.18476908 -0.58955718 -0.38379592 -390.43633 0 742500 -390.43633 -390.43633 -0.0054555224 -0.0068970453 -0.0053979292 -0.0040715926 -390.43633 0 742576 -390.43633 -390.43633 0.067686178 0.071593112 0.078676482 0.05278894 -390.43633 0 Loop time of 0.384315 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436265471 -390.436326353 -390.436326353 Force two-norm initial, final = 0.14644 0.000143833 Force max component initial, final = 0.133312 9.3654e-05 Final line search alpha, max atom move = 1 9.3654e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34026 | 0.34026 | 0.34026 | 0.0 | 88.54 Neigh | 0.00297 | 0.00297 | 0.00297 | 0.0 | 0.77 Comm | 0.0098841 | 0.0098841 | 0.0098841 | 0.0 | 2.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.11 Other | | 0.0307 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 742576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742576 -390.40554 -390.40554 -98.968475 -178.60079 -43.358248 -74.946387 -390.40554 0 742600 -390.40576 -390.40576 -1.3516371 2.0613782 -3.7762335 -2.3400558 -390.40576 0 742700 -390.40577 -390.40577 -0.84325261 -0.65767782 -0.54599149 -1.3260885 -390.40577 0 742800 -390.40577 -390.40577 -0.063474541 -0.11678486 0.047729358 -0.12136812 -390.40577 0 742900 -390.40577 -390.40577 -0.0059497986 -0.0095399818 -0.0033010901 -0.0050083239 -390.40577 0 742958 -390.40577 -390.40577 0.003357955 0.0084628235 -0.0027556207 0.0043666623 -390.40577 0 Loop time of 0.356619 on 1 procs for 382 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4055376 -390.405770464 -390.405770464 Force two-norm initial, final = 0.240658 1.25037e-05 Force max component initial, final = 0.212602 1.00743e-05 Final line search alpha, max atom move = 1 1.00743e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30809 | 0.30809 | 0.30809 | 0.0 | 86.39 Neigh | 0.0088689 | 0.0088689 | 0.0088689 | 0.0 | 2.49 Comm | 0.0097578 | 0.0097578 | 0.0097578 | 0.0 | 2.74 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.12 Other | | 0.02941 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 742958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742958 -390.37663 -390.37663 -81.786392 -168.01751 -36.971692 -40.369972 -390.37663 0 743000 -390.3768 -390.3768 -0.066183742 -1.4701197 -7.2358723 8.5074408 -390.3768 0 743100 -390.3768 -390.3768 -0.26885598 0.32077225 -0.55462412 -0.57271607 -390.3768 0 743200 -390.3768 -390.3768 0.0098024511 0.0063535037 0.025052434 -0.0019985845 -390.3768 0 743300 -390.3768 -390.3768 -0.0019428916 -0.0044038758 -0.0016294085 0.00020460944 -390.3768 0 743400 -390.3768 -390.3768 -0.00023059741 -0.00053375486 -0.00013945511 -1.858226e-05 -390.3768 0 743496 -390.3768 -390.3768 2.4122088e-07 9.0416189e-05 4.4899006e-05 -0.00013459153 -390.3768 0 Loop time of 0.500828 on 1 procs for 538 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.376631501 -390.376797251 -390.376797251 Force two-norm initial, final = 0.214213 2.04009e-07 Force max component initial, final = 0.199973 1.60164e-07 Final line search alpha, max atom move = 1 1.60164e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43748 | 0.43748 | 0.43748 | 0.0 | 87.35 Neigh | 0.0069594 | 0.0069594 | 0.0069594 | 0.0 | 1.39 Comm | 0.013437 | 0.013437 | 0.013437 | 0.0 | 2.68 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.12 Other | | 0.04226 | | | 8.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 17 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 : 743496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743496 -390.35256 -390.35256 -13.772462 -78.626829 -12.843374 50.152816 -390.35256 0 743500 -390.35258 -390.35258 -42.542634 -57.003354 -66.573561 -4.0509885 -390.35258 0 743600 -390.35259 -390.35259 -1.7688485 -1.3161458 -1.3215456 -2.6688541 -390.35259 0 743700 -390.35259 -390.35259 0.096915588 0.10530794 0.20625631 -0.020817483 -390.35259 0 743800 -390.35259 -390.35259 0.097349343 0.20143624 0.038789146 0.051822643 -390.35259 0 743900 -390.35259 -390.35259 -0.0088851914 -0.0081042183 -0.0094898789 -0.0090614771 -390.35259 0 744000 -390.35259 -390.35259 0.0031252556 0.0031658469 -0.0017425502 0.0079524702 -390.35259 0 744100 -390.35259 -390.35259 2.7692945e-06 2.0289284e-06 -5.303752e-05 5.9316475e-05 -390.35259 0 744200 -390.35259 -390.35259 2.4945576e-07 1.5239724e-06 -6.7786323e-06 6.0030271e-06 -390.35259 0 744300 -390.35259 -390.35259 1.4430271e-08 1.8157292e-08 2.0663849e-08 4.4696704e-09 -390.35259 0 744400 -390.35259 -390.35259 3.4532322e-09 4.884037e-09 4.4532354e-09 1.0224241e-09 -390.35259 0 744459 -390.35259 -390.35259 3.4284875e-09 7.0888029e-09 5.0888601e-09 -1.8922005e-09 -390.35259 0 Loop time of 0.863707 on 1 procs for 963 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.352558401 -390.35259016 -390.35259016 Force two-norm initial, final = 0.11345 1.10363e-11 Force max component initial, final = 0.0935692 8.43668e-12 Final line search alpha, max atom move = 1 8.43668e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7628 | 0.7628 | 0.7628 | 0.0 | 88.32 Neigh | 0.0044682 | 0.0044682 | 0.0044682 | 0.0 | 0.52 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 2.63 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.12 Other | | 0.07256 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 744459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744459 -390.33563 -390.33563 93.324975 66.588822 34.729534 178.65657 -390.33563 0 744500 -390.33583 -390.33583 2.3900777 2.7582909 0.48453821 3.927404 -390.33583 0 744600 -390.33584 -390.33584 1.1476042 -0.92041358 2.179575 2.183651 -390.33584 0 744700 -390.33584 -390.33584 0.70625644 1.159124 0.50193665 0.45770869 -390.33584 0 744800 -390.33584 -390.33584 0.89846988 0.8163634 1.1974532 0.68159306 -390.33584 0 744900 -390.33584 -390.33584 0.055786691 0.076042292 0.041798339 0.049519443 -390.33584 0 745000 -390.33584 -390.33584 0.047683718 0.069259014 0.048582226 0.025209915 -390.33584 0 745100 -390.33584 -390.33584 0.00086110895 0.0014888565 0.0012899535 -0.00019548318 -390.33584 0 745200 -390.33584 -390.33584 1.4461514e-05 -2.9744768e-05 6.4806776e-05 8.3225351e-06 -390.33584 0 745300 -390.33584 -390.33584 8.1924929e-06 -2.464737e-05 4.1444727e-05 7.7801226e-06 -390.33584 0 745400 -390.33584 -390.33584 -1.2192887e-08 -2.5282026e-07 -5.4000659e-07 7.5624819e-07 -390.33584 0 745500 -390.33584 -390.33584 3.1525371e-09 -1.5471433e-09 5.3867649e-09 5.6179896e-09 -390.33584 0 745540 -390.33584 -390.33584 8.5963355e-09 4.6903901e-09 6.8984819e-09 1.4200135e-08 -390.33584 0 Loop time of 0.981818 on 1 procs for 1081 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335632888 -390.335843166 -390.335843166 Force two-norm initial, final = 0.232181 1.99831e-11 Force max component initial, final = 0.212604 1.68983e-11 Final line search alpha, max atom move = 1 1.68983e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85617 | 0.85617 | 0.85617 | 0.0 | 87.20 Neigh | 0.01432 | 0.01432 | 0.01432 | 0.0 | 1.46 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 2.70 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.11 Other | | 0.08356 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 745540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745540 -390.32802 -390.32802 185.89016 195.21256 71.420728 291.0372 -390.32802 0 745600 -390.32874 -390.32874 19.825098 21.631016 18.991607 18.85267 -390.32874 0 745700 -390.32884 -390.32884 1.2428681 2.9832477 3.0262009 -2.2808443 -390.32884 0 745800 -390.32884 -390.32884 0.54217952 0.63262457 0.8932227 0.10069128 -390.32884 0 745900 -390.32884 -390.32884 0.083772056 -0.086774828 0.06987586 0.26821514 -390.32884 0 745990 -390.32884 -390.32884 -0.029061534 -0.011446893 0.0026749765 -0.078412685 -390.32884 0 Loop time of 0.436017 on 1 procs for 450 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328024362 -390.328838024 -390.328838024 Force two-norm initial, final = 0.429554 0.000110645 Force max component initial, final = 0.34639 9.33334e-05 Final line search alpha, max atom move = 1 9.33334e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35869 | 0.35869 | 0.35869 | 0.0 | 82.27 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 5.12 Comm | 0.020424 | 0.020424 | 0.020424 | 0.0 | 4.68 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.10 Other | | 0.03405 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 745990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745990 -390.33077 -390.33077 217.93181 235.66827 88.882961 329.2442 -390.33077 0 746000 -390.33144 -390.33144 55.627866 28.179878 118.76105 19.942669 -390.33144 0 746100 -390.33202 -390.33202 0.10231825 0.84922822 -0.24941357 -0.29285991 -390.33202 0 746200 -390.33203 -390.33203 -0.37766767 -0.71821052 -0.11076424 -0.30402824 -390.33203 0 746300 -390.33203 -390.33203 -0.7409159 -0.79957843 0.11831944 -1.5414887 -390.33203 0 746400 -390.33203 -390.33203 0.24052428 0.24928028 0.6241107 -0.15181814 -390.33203 0 746500 -390.33203 -390.33203 -0.017223067 -0.036768126 -0.008320791 -0.0065802842 -390.33203 0 746600 -390.33203 -390.33203 -0.00019999263 0.00020039823 -0.00030906716 -0.00049130897 -390.33203 0 746700 -390.33203 -390.33203 -0.00038103957 -0.00051080853 -0.00014209117 -0.00049021901 -390.33203 0 746800 -390.33203 -390.33203 -3.7812894e-08 -6.700997e-08 -1.0435319e-07 5.7924476e-08 -390.33203 0 746900 -390.33203 -390.33203 -7.4902532e-09 -6.4286908e-09 -7.4869978e-09 -8.5550711e-09 -390.33203 0 747000 -390.33203 -390.33203 -2.9736208e-10 -9.1945497e-10 2.6072298e-10 -2.3335424e-10 -390.33203 0 747021 -390.33203 -390.33203 -5.5332704e-10 1.5167653e-09 -1.0577223e-09 -2.1190241e-09 -390.33203 0 Loop time of 1.09147 on 1 procs for 1031 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330765117 -390.332029064 -390.332029064 Force two-norm initial, final = 0.498483 3.45098e-12 Force max component initial, final = 0.391992 2.52314e-12 Final line search alpha, max atom move = 1 2.52314e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91971 | 0.91971 | 0.91971 | 0.0 | 84.26 Neigh | 0.040105 | 0.040105 | 0.040105 | 0.0 | 3.67 Comm | 0.050426 | 0.050426 | 0.050426 | 0.0 | 4.62 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.07996 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 67 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 : 747021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747021 -390.34147 -390.34147 185.44064 183.34024 87.319144 285.66254 -390.34147 0 747100 -390.34244 -390.34244 -5.8931863 -1.4621331 -12.789969 -3.427457 -390.34244 0 747200 -390.34248 -390.34248 0.34266111 1.3422276 0.95162203 -1.2658663 -390.34248 0 747300 -390.34248 -390.34248 0.44958171 0.36831435 0.72650759 0.2539232 -390.34248 0 747400 -390.34248 -390.34248 -0.39301818 -0.70290899 0.51079324 -0.98693879 -390.34248 0 747500 -390.34248 -390.34248 -0.24298791 -0.52138038 -0.078477109 -0.12910624 -390.34248 0 747600 -390.34248 -390.34248 -0.0040536824 -0.00057276101 -0.011115747 -0.00047253948 -390.34248 0 747700 -390.34248 -390.34248 -0.00075979056 -0.00037320291 -0.0015767634 -0.00032940537 -390.34248 0 747800 -390.34248 -390.34248 -1.7374228e-05 -1.9322297e-05 -2.5188848e-05 -7.6115384e-06 -390.34248 0 747900 -390.34248 -390.34248 -9.7859465e-09 -2.1036633e-08 -2.0726425e-09 -6.2485644e-09 -390.34248 0 748000 -390.34248 -390.34248 -3.2138659e-10 -1.1804389e-09 -1.0328443e-09 1.2491234e-09 -390.34248 0 748060 -390.34248 -390.34248 2.8390185e-09 4.6741966e-09 4.353605e-09 -5.1074624e-10 -390.34248 0 Loop time of 1.12559 on 1 procs for 1039 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341470505 -390.342480054 -390.342480054 Force two-norm initial, final = 0.421627 7.84775e-12 Force max component initial, final = 0.340248 5.56882e-12 Final line search alpha, max atom move = 1 5.56882e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97925 | 0.97925 | 0.97925 | 0.0 | 87.00 Neigh | 0.028077 | 0.028077 | 0.028077 | 0.0 | 2.49 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 2.45 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.09 Other | | 0.08952 | | | 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: 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 = 64 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 : 748060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748060 -390.35483 -390.35483 101.09882 76.64029 64.730203 161.92598 -390.35483 0 748100 -390.35505 -390.35505 -1.3890162 -0.80294928 -1.4941649 -1.8699344 -390.35505 0 748200 -390.35508 -390.35508 0.93310293 0.86107326 0.48686214 1.4513734 -390.35508 0 748300 -390.35508 -390.35508 0.75071265 1.3444494 0.30099019 0.60669832 -390.35508 0 748400 -390.35508 -390.35508 0.058006456 -0.052113537 0.13889378 0.087239125 -390.35508 0 748500 -390.35508 -390.35508 -0.0049459791 -0.0062969739 -0.0044193342 -0.0041216293 -390.35508 0 748600 -390.35508 -390.35508 -0.0024855003 -0.0028261127 -0.0012936961 -0.003336692 -390.35508 0 748700 -390.35508 -390.35508 -0.00058045652 -0.0017863889 -0.00060411925 0.00064913855 -390.35508 0 748800 -390.35508 -390.35508 -0.00063896712 -0.00064575016 -0.00072786509 -0.00054328612 -390.35508 0 748811 -390.35508 -390.35508 0.00045536682 -0.00039607043 6.0042555e-06 0.0017561666 -390.35508 0 Loop time of 0.714725 on 1 procs for 751 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354827652 -390.355075841 -390.355075841 Force two-norm initial, final = 0.228283 2.16568e-06 Force max component initial, final = 0.192941 2.09258e-06 Final line search alpha, max atom move = 1 2.09258e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62229 | 0.62229 | 0.62229 | 0.0 | 87.07 Neigh | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.64 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 2.68 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.11 Other | | 0.05348 | | | 7.48 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: 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 = 48 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 : 748811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748811 -390.36629 -390.36629 -31.228903 -56.628896 29.048226 -66.10604 -390.36629 0 748900 -390.36665 -390.36665 0.0091080322 -0.23864744 0.33724556 -0.07127403 -390.36665 0 749000 -390.36665 -390.36665 -0.87574003 0.0043262859 -1.1917347 -1.4398117 -390.36665 0 749100 -390.36665 -390.36665 -0.15384898 -0.023617751 -0.21745438 -0.2204748 -390.36665 0 749200 -390.36665 -390.36665 -0.0081425843 -0.041562517 0.055714997 -0.038580233 -390.36665 0 749300 -390.36665 -390.36665 -0.0025787413 0.0012980171 -0.0074944041 -0.0015398369 -390.36665 0 749400 -390.36665 -390.36665 -0.00018869136 -0.00013601464 -0.0002855716 -0.00014448785 -390.36665 0 749500 -390.36665 -390.36665 -0.00016093748 -0.00013983681 -0.00018223326 -0.00016074237 -390.36665 0 749600 -390.36665 -390.36665 -1.6910042e-07 -1.2087939e-07 -4.7251475e-07 8.6092874e-08 -390.36665 0 749700 -390.36665 -390.36665 -3.7735445e-10 2.7780001e-09 -3.0709158e-09 -8.391476e-10 -390.36665 0 749753 -390.36665 -390.36665 1.4010581e-08 1.9732909e-09 2.4523477e-08 1.5534976e-08 -390.36665 0 Loop time of 0.901968 on 1 procs for 942 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.366289493 -390.36665295 -390.36665295 Force two-norm initial, final = 0.118952 3.52345e-11 Force max component initial, final = 0.0787835 2.92195e-11 Final line search alpha, max atom move = 1 2.92195e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75877 | 0.75877 | 0.75877 | 0.0 | 84.12 Neigh | 0.039204 | 0.039204 | 0.039204 | 0.0 | 4.35 Comm | 0.023371 | 0.023371 | 0.023371 | 0.0 | 2.59 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.10 Other | | 0.07953 | | | 8.82 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: 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 = 48 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 : 749753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749753 -390.38069 -390.38069 -205.97361 -202.44168 -8.7648343 -406.71431 -390.38069 0 749800 -390.38659 -390.38659 7.4035714 9.094132 12.945048 0.17153421 -390.38659 0 749900 -390.3873 -390.3873 -0.89207323 -1.1035521 -1.2235034 -0.34916418 -390.3873 0 750000 -390.38731 -390.38731 -1.0622449 -0.44880899 0.96810837 -3.7060342 -390.38731 0 750100 -390.38731 -390.38731 -0.47063885 -0.59435812 0.14309028 -0.96064869 -390.38731 0 750200 -390.38731 -390.38731 -0.17947417 -0.055695992 -0.9622281 0.47950158 -390.38731 0 750300 -390.38731 -390.38731 -0.26992128 -0.70639553 -0.090688837 -0.012679469 -390.38731 0 750400 -390.38731 -390.38731 -0.083376564 -0.011708912 -0.045299701 -0.19312108 -390.38731 0 750500 -390.38731 -390.38731 -0.067127527 -0.092795329 -0.044776729 -0.063810522 -390.38731 0 750600 -390.38731 -390.38731 -0.037493993 -0.026188996 -0.040868476 -0.045424507 -390.38731 0 750700 -390.38731 -390.38731 -0.015098008 -0.015949191 -0.012287568 -0.017057267 -390.38731 0 750800 -390.38731 -390.38731 -0.019849431 0.0027428614 -0.026422054 -0.0358691 -390.38731 0 750900 -390.38731 -390.38731 -0.00092167454 0.0032562404 -0.0066344247 0.00061316074 -390.38731 0 751000 -390.38731 -390.38731 -4.0587608e-07 -3.4970357e-06 4.502743e-06 -2.2233355e-06 -390.38731 0 751100 -390.38731 -390.38731 8.729706e-09 -4.4227642e-07 3.1117326e-07 1.5729227e-07 -390.38731 0 751200 -390.38731 -390.38731 -2.4034032e-09 6.71897e-09 -6.3997181e-09 -7.5294616e-09 -390.38731 0 751276 -390.38731 -390.38731 -3.8493435e-09 -5.02835e-10 -4.4587672e-09 -6.5864283e-09 -390.38731 0 Loop time of 1.36446 on 1 procs for 1523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380693111 -390.387308361 -390.387308361 Force two-norm initial, final = 0.561577 1.19884e-11 Force max component initial, final = 0.484638 7.84919e-12 Final line search alpha, max atom move = 1 7.84919e-12 Iterations, force evaluations = 1523 3046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 86.63 Neigh | 0.030925 | 0.030925 | 0.030925 | 0.0 | 2.27 Comm | 0.037053 | 0.037053 | 0.037053 | 0.0 | 2.72 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.11 Other | | 0.1127 | | | 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: 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 = 78 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 : 751276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751276 -390.41747 -390.41747 -186.49117 -141.79979 -23.386191 -394.28753 -390.41747 0 751300 -390.42077 -390.42077 20.148736 17.799374 18.727751 23.919082 -390.42077 0 751400 -390.42157 -390.42157 12.825036 8.3180901 18.863664 11.293354 -390.42157 0 751500 -390.42158 -390.42158 2.3060677 2.9349255 0.6341783 3.3490993 -390.42158 0 751600 -390.42158 -390.42158 1.476249 -0.16238527 0.86192835 3.729204 -390.42158 0 751700 -390.42158 -390.42158 -0.24690019 -0.4447153 -0.96238794 0.66640269 -390.42158 0 751800 -390.42158 -390.42158 -0.32063188 -0.14017353 -0.94235615 0.12063404 -390.42158 0 751900 -390.42158 -390.42158 -0.29418235 -0.04380218 -0.55743393 -0.28131094 -390.42158 0 752000 -390.42158 -390.42158 0.015834032 -0.10393096 0.12007296 0.031360099 -390.42158 0 752100 -390.42158 -390.42158 -0.0054657141 -0.004256551 -0.0074142197 -0.0047263715 -390.42158 0 752200 -390.42158 -390.42158 0.0020766746 0.0014611928 0.0033371326 0.0014316985 -390.42158 0 752300 -390.42158 -390.42158 0.00045467543 0.00020462844 8.2046779e-05 0.0010773511 -390.42158 0 752400 -390.42158 -390.42158 1.2807877e-06 -0.00010167822 5.8903629e-05 4.6616956e-05 -390.42158 0 752500 -390.42158 -390.42158 1.1555482e-07 1.5532908e-07 5.9392409e-08 1.3194298e-07 -390.42158 0 752600 -390.42158 -390.42158 -3.541825e-09 -3.0243177e-09 -7.1807911e-09 -4.2036605e-10 -390.42158 0 752604 -390.42158 -390.42158 -1.4366151e-09 -1.2441877e-09 -1.2815143e-09 -1.7841434e-09 -390.42158 0 Loop time of 1.21414 on 1 procs for 1328 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417468669 -390.421582079 -390.421582079 Force two-norm initial, final = 0.518172 4.52241e-12 Force max component initial, final = 0.469408 2.12426e-12 Final line search alpha, max atom move = 1 2.12426e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 85.84 Neigh | 0.0356 | 0.0356 | 0.0356 | 0.0 | 2.93 Comm | 0.034039 | 0.034039 | 0.034039 | 0.0 | 2.80 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.11 Other | | 0.1007 | | | 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: 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 = 86 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 : 752604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752604 -390.45279 -390.45279 -107.82318 -49.730505 -37.794768 -235.94427 -390.45279 0 752700 -390.45387 -390.45387 2.9821328 3.1104008 8.0503368 -2.2143393 -390.45387 0 752800 -390.45388 -390.45388 -0.34408367 -0.6746066 0.14552088 -0.50316528 -390.45388 0 752900 -390.45388 -390.45388 -0.53511341 -0.56345672 -0.27904402 -0.76283949 -390.45388 0 753000 -390.45388 -390.45388 -0.32434682 0.17031205 -0.55765464 -0.58569789 -390.45388 0 753100 -390.45388 -390.45388 -0.02010703 -0.025340797 -0.01107787 -0.023902423 -390.45388 0 753139 -390.45388 -390.45388 0.038881714 0.084098432 0.01858188 0.01396483 -390.45388 0 Loop time of 0.569015 on 1 procs for 535 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452787565 -390.453881953 -390.453881953 Force two-norm initial, final = 0.301374 0.000104604 Force max component initial, final = 0.280734 0.00010003 Final line search alpha, max atom move = 1 0.00010003 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49194 | 0.49194 | 0.49194 | 0.0 | 86.46 Neigh | 0.022925 | 0.022925 | 0.022925 | 0.0 | 4.03 Comm | 0.013884 | 0.013884 | 0.013884 | 0.0 | 2.44 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.03966 | | | 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: 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 = 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 : 753139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753139 -390.47475 -390.47475 -35.057431 46.99339 -43.919787 -108.2459 -390.47475 0 753200 -390.47493 -390.47493 -0.2571879 -2.5888442 -0.68734404 2.5046245 -390.47493 0 753300 -390.47494 -390.47494 -0.1055693 -0.10827768 -0.12323189 -0.085198338 -390.47494 0 753400 -390.47494 -390.47494 -0.0034879192 -0.041807458 -0.071123095 0.10246679 -390.47494 0 753500 -390.47494 -390.47494 0.013894674 0.010242241 0.021445021 0.0099967605 -390.47494 0 753600 -390.47494 -390.47494 0.0010019333 -0.001339819 0.00070385777 0.0036417611 -390.47494 0 753700 -390.47494 -390.47494 -3.8530062e-06 -1.9536707e-05 8.6410376e-05 -7.8432688e-05 -390.47494 0 753800 -390.47494 -390.47494 -4.4244074e-06 -7.3269641e-06 -8.2274672e-06 2.2812091e-06 -390.47494 0 753900 -390.47494 -390.47494 2.5623178e-07 2.6785143e-07 2.5842156e-07 2.4242235e-07 -390.47494 0 753941 -390.47494 -390.47494 -7.27489e-08 -4.1673649e-08 -9.3062982e-08 -8.3510069e-08 -390.47494 0 Loop time of 0.9513 on 1 procs for 802 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474745445 -390.474935563 -390.474935563 Force two-norm initial, final = 0.15369 1.62759e-10 Force max component initial, final = 0.128761 1.10698e-10 Final line search alpha, max atom move = 1 1.10698e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81927 | 0.81927 | 0.81927 | 0.0 | 86.12 Neigh | 0.020863 | 0.020863 | 0.020863 | 0.0 | 2.19 Comm | 0.032307 | 0.032307 | 0.032307 | 0.0 | 3.40 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.09 Other | | 0.07787 | | | 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: 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 = 34 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 : 753941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753941 -390.48178 -390.48178 -25.626408 39.18578 -66.826124 -49.23888 -390.48178 0 754000 -390.4818 -390.4818 -2.1012964 0.49475792 -3.1168771 -3.6817698 -390.4818 0 754100 -390.48181 -390.48181 -0.59749391 -1.4415236 -0.28901057 -0.061947618 -390.48181 0 754200 -390.48181 -390.48181 -0.51610439 0.42297896 -1.1468894 -0.82440271 -390.48181 0 754300 -390.48181 -390.48181 -0.13245645 -0.32405693 -0.4621324 0.38881999 -390.48181 0 754400 -390.48181 -390.48181 0.023611844 0.039716128 0.020553959 0.010565443 -390.48181 0 754500 -390.48181 -390.48181 0.00065859957 -0.00057231478 0.0013734992 0.0011746143 -390.48181 0 754600 -390.48181 -390.48181 0.00096620616 -0.0038250024 0.0027227361 0.0040008848 -390.48181 0 754700 -390.48181 -390.48181 8.2600666e-06 3.70823e-06 1.3899033e-05 7.1729371e-06 -390.48181 0 754800 -390.48181 -390.48181 2.5214083e-09 1.3390161e-07 -1.1311576e-07 -1.3221627e-08 -390.48181 0 754900 -390.48181 -390.48181 2.1795616e-08 3.4521738e-09 2.5913809e-08 3.6020866e-08 -390.48181 0 754961 -390.48181 -390.48181 -3.4436335e-09 4.2203073e-09 -4.922422e-09 -9.6287857e-09 -390.48181 0 Loop time of 0.897222 on 1 procs for 1020 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48177549 -390.48180575 -390.48180575 Force two-norm initial, final = 0.109784 1.39595e-11 Force max component initial, final = 0.0794844 1.14527e-11 Final line search alpha, max atom move = 1 1.14527e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79036 | 0.79036 | 0.79036 | 0.0 | 88.09 Neigh | 0.0034578 | 0.0034578 | 0.0034578 | 0.0 | 0.39 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 2.69 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.12 Other | | 0.078 | | | 8.69 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 754961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754961 -390.47477 -390.47477 -32.022599 -4.9552316 -92.446005 1.3334387 -390.47477 0 755000 -390.47479 -390.47479 0.087433173 0.26527189 -0.30330303 0.30033066 -390.47479 0 755100 -390.47479 -390.47479 0.051370587 0.043094927 0.13396957 -0.022952733 -390.47479 0 755200 -390.47479 -390.47479 -0.044781809 -0.056706961 -0.053271175 -0.024367292 -390.47479 0 755241 -390.47479 -390.47479 -0.0043328001 -0.0059092563 0.005920899 -0.013010043 -390.47479 0 Loop time of 0.264274 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474773197 -390.474786239 -390.474786239 Force two-norm initial, final = 0.110623 2.10993e-05 Force max component initial, final = 0.109952 1.54726e-05 Final line search alpha, max atom move = 1 1.54726e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23231 | 0.23231 | 0.23231 | 0.0 | 87.90 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.55 Comm | 0.0070696 | 0.0070696 | 0.0070696 | 0.0 | 2.68 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.11 Other | | 0.02308 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 755241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755241 -390.45392 -390.45392 7.0334662 10.120549 -93.695911 104.67576 -390.45392 0 755300 -390.45416 -390.45416 -1.4061618 -9.6460051 2.3707203 3.0567994 -390.45416 0 755400 -390.45416 -390.45416 -0.018139173 -0.14029859 -0.25899711 0.34487817 -390.45416 0 755500 -390.45416 -390.45416 -0.037657634 -0.05743585 -0.0074007205 -0.048136331 -390.45416 0 755600 -390.45416 -390.45416 -0.0034969549 -0.0031228671 -0.0053231678 -0.0020448297 -390.45416 0 755700 -390.45416 -390.45416 -2.5827483e-05 -4.9761458e-05 6.1929086e-06 -3.3913901e-05 -390.45416 0 755800 -390.45416 -390.45416 -1.4311132e-06 -2.3778067e-06 -3.5044619e-06 1.5889289e-06 -390.45416 0 755900 -390.45416 -390.45416 -4.5284661e-09 -4.787115e-10 -7.532858e-09 -5.5738288e-09 -390.45416 0 756000 -390.45416 -390.45416 -3.6054473e-09 3.2660593e-09 -4.7683152e-09 -9.314086e-09 -390.45416 0 756099 -390.45416 -390.45416 4.2282791e-09 5.171812e-09 9.6501507e-10 6.5480101e-09 -390.45416 0 Loop time of 0.843886 on 1 procs for 858 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453916038 -390.454161574 -390.454161574 Force two-norm initial, final = 0.175101 1.0339e-11 Force max component initial, final = 0.124493 7.7869e-12 Final line search alpha, max atom move = 1 7.7869e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75258 | 0.75258 | 0.75258 | 0.0 | 89.18 Neigh | 0.0067029 | 0.0067029 | 0.0067029 | 0.0 | 0.79 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 2.39 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.06349 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 756099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756099 -390.41939 -390.41939 58.624856 10.721678 -75.156694 240.30958 -390.41939 0 756100 -390.41944 -390.41944 -107.41738 -113.6947 -132.2255 -76.331923 -390.41944 0 756200 -390.42041 -390.42041 2.0509158 2.4366288 2.0721696 1.643949 -390.42041 0 756300 -390.42041 -390.42041 0.4317202 0.26605997 1.1584817 -0.12938104 -390.42041 0 756400 -390.42041 -390.42041 -0.030583579 -0.030411407 -0.02730231 -0.034037021 -390.42041 0 756500 -390.42041 -390.42041 -6.6463566e-05 -0.00027354439 -0.00018430267 0.00025845635 -390.42041 0 756600 -390.42041 -390.42041 3.4789414e-06 -1.3676944e-05 -6.1415818e-06 3.025535e-05 -390.42041 0 756700 -390.42041 -390.42041 -2.7927039e-07 -7.9176308e-06 1.0023827e-05 -2.9440078e-06 -390.42041 0 756800 -390.42041 -390.42041 -1.3959605e-06 -1.3962253e-06 -1.3103725e-06 -1.4812837e-06 -390.42041 0 756900 -390.42041 -390.42041 -3.857402e-09 -5.8656106e-09 -8.4773334e-09 2.7707378e-09 -390.42041 0 757000 -390.42041 -390.42041 -6.8804652e-10 -2.4655365e-09 4.5271994e-10 -5.1322961e-11 -390.42041 0 757008 -390.42041 -390.42041 1.7522678e-09 -9.7858131e-10 3.1091038e-09 3.126281e-09 -390.42041 0 Loop time of 0.90282 on 1 procs for 909 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419387505 -390.420412774 -390.420412774 Force two-norm initial, final = 0.317429 5.46196e-12 Force max component initial, final = 0.285814 3.71776e-12 Final line search alpha, max atom move = 1 3.71776e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76365 | 0.76365 | 0.76365 | 0.0 | 84.58 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 2.01 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 2.99 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.09294 | | | 10.29 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 44 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 : 757008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757008 -390.37423 -390.37423 118.20631 -10.796858 -38.321883 403.73768 -390.37423 0 757100 -390.37692 -390.37692 5.8099919 1.6905022 10.036791 5.702682 -390.37692 0 757200 -390.37694 -390.37694 -0.51802849 -0.33604712 -0.82901905 -0.38901929 -390.37694 0 757300 -390.37694 -390.37694 -0.0035429902 -0.24788146 0.15123061 0.086021876 -390.37694 0 757400 -390.37694 -390.37694 -0.054040776 -0.085859128 0.03428719 -0.11055039 -390.37694 0 757500 -390.37694 -390.37694 -0.043181906 -0.053541599 -0.047218374 -0.028785744 -390.37694 0 757600 -390.37694 -390.37694 -0.021149299 0.0059053488 -0.0048264083 -0.064526838 -390.37694 0 757700 -390.37694 -390.37694 -0.040851371 -0.04253733 -0.06719237 -0.012824413 -390.37694 0 757800 -390.37694 -390.37694 -4.9428659e-05 0.00014175219 0.00012126673 -0.00041130489 -390.37694 0 757900 -390.37694 -390.37694 -8.2995195e-07 8.5995156e-05 -6.1407024e-05 -2.7077987e-05 -390.37694 0 758000 -390.37694 -390.37694 1.3294473e-06 -6.895168e-06 6.1837473e-06 4.6997625e-06 -390.37694 0 758100 -390.37694 -390.37694 2.111306e-06 -1.923559e-06 6.3877769e-06 1.8697e-06 -390.37694 0 758200 -390.37694 -390.37694 4.1803096e-09 2.7586192e-08 1.0595685e-08 -2.5640948e-08 -390.37694 0 758300 -390.37694 -390.37694 9.6377511e-09 3.2064825e-09 6.5024058e-09 1.9204365e-08 -390.37694 0 758336 -390.37694 -390.37694 1.3060471e-09 3.154385e-09 -3.020912e-09 3.7846684e-09 -390.37694 0 Loop time of 1.17643 on 1 procs for 1328 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 = -390.374234481 -390.376944417 -390.376944417 Force two-norm initial, final = 0.510541 7.63161e-12 Force max component initial, final = 0.48024 4.50102e-12 Final line search alpha, max atom move = 1 4.50102e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 86.52 Neigh | 0.026027 | 0.026027 | 0.026027 | 0.0 | 2.21 Comm | 0.032633 | 0.032633 | 0.032633 | 0.0 | 2.77 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.11 Other | | 0.09837 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 758336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758336 -390.32524 -390.32524 215.30674 24.238153 24.941444 596.74063 -390.32524 0 758400 -390.33113 -390.33113 27.566765 21.1229 22.846933 38.730462 -390.33113 0 758500 -390.33132 -390.33132 3.0219041 4.6447645 1.2966012 3.1243465 -390.33132 0 758600 -390.33132 -390.33132 -1.3756871 -2.1517329 -0.63154361 -1.3437848 -390.33132 0 758700 -390.33132 -390.33132 0.21202569 0.52127638 -0.22318716 0.33798783 -390.33132 0 758800 -390.33132 -390.33132 0.088405392 0.075110577 0.03576232 0.15434328 -390.33132 0 758900 -390.33132 -390.33132 0.13422673 0.22458612 0.1077355 0.070358572 -390.33132 0 759000 -390.33132 -390.33132 0.14687416 0.044620839 0.23336849 0.16263313 -390.33132 0 759100 -390.33132 -390.33132 -0.01773609 0.08012254 -0.037895394 -0.095435416 -390.33132 0 759200 -390.33132 -390.33132 -0.030719071 -0.049965282 -0.035024886 -0.0071670437 -390.33132 0 759300 -390.33132 -390.33132 0.0060418391 -0.00242713 -0.01689481 0.037447457 -390.33132 0 759400 -390.33132 -390.33132 0.0014376972 0.013421984 0.0073369085 -0.016445801 -390.33132 0 759500 -390.33132 -390.33132 0.0013532273 0.0019021718 0.00046838345 0.0016891267 -390.33132 0 759600 -390.33132 -390.33132 2.9253881e-07 1.7395445e-06 -2.3115961e-06 1.449668e-06 -390.33132 0 759700 -390.33132 -390.33132 5.0579229e-11 -1.9063985e-10 6.2529635e-10 -2.8291881e-10 -390.33132 0 759704 -390.33132 -390.33132 -1.8153921e-09 -1.9384689e-09 -1.3872097e-09 -2.1204978e-09 -390.33132 0 Loop time of 1.32333 on 1 procs for 1368 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.325235238 -390.331323717 -390.331323717 Force two-norm initial, final = 0.749363 4.77221e-12 Force max component initial, final = 0.709967 2.5225e-12 Final line search alpha, max atom move = 1 2.5225e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 85.03 Neigh | 0.038109 | 0.038109 | 0.038109 | 0.0 | 2.88 Comm | 0.043056 | 0.043056 | 0.043056 | 0.0 | 3.25 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.10 Other | | 0.1153 | | | 8.71 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 100 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 : 759704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759704 -390.28616 -390.28616 316.87197 157.07105 80.789513 712.75536 -390.28616 0 759800 -390.295 -390.295 -4.7745695 -4.0335743 -5.2672687 -5.0228656 -390.295 0 759900 -390.29504 -390.29504 -0.98697257 -1.1370116 -1.7374698 -0.086436283 -390.29504 0 760000 -390.29504 -390.29504 -0.89578927 -0.953327 -0.99850589 -0.73553492 -390.29504 0 760100 -390.29504 -390.29504 -0.089014416 -0.18267368 0.031430874 -0.11580045 -390.29504 0 760200 -390.29504 -390.29504 -0.0056868821 -0.0014083092 -0.090294318 0.074641981 -390.29504 0 760300 -390.29504 -390.29504 -0.018191941 -0.0037112757 0.012416116 -0.063280663 -390.29504 0 760400 -390.29504 -390.29504 -0.00090532617 0.0030967299 -0.0073241445 0.0015114361 -390.29504 0 760500 -390.29504 -390.29504 0.0002930309 0.0012682356 -0.00023497501 -0.00015416793 -390.29504 0 760600 -390.29504 -390.29504 -2.1240539e-05 -2.3333323e-05 -2.0064561e-05 -2.0323734e-05 -390.29504 0 760700 -390.29504 -390.29504 -1.9286385e-08 -8.1859325e-08 2.7088234e-08 -3.0880631e-09 -390.29504 0 760748 -390.29504 -390.29504 -4.6930745e-09 -1.7203195e-07 1.0292893e-07 5.5023798e-08 -390.29504 0 Loop time of 0.996504 on 1 procs for 1044 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286160792 -390.295039678 -390.295039678 Force two-norm initial, final = 0.917361 2.58141e-10 Force max component initial, final = 0.848356 2.04895e-10 Final line search alpha, max atom move = 1 2.04895e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.839 | 0.839 | 0.839 | 0.0 | 84.19 Neigh | 0.035781 | 0.035781 | 0.035781 | 0.0 | 3.59 Comm | 0.042409 | 0.042409 | 0.042409 | 0.0 | 4.26 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.07813 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 87 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 : 760748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760748 -390.27694 -390.27694 144.00604 26.193956 111.59222 294.23194 -390.27694 0 760800 -390.27786 -390.27786 -1.2943118 -1.667637 -0.36674974 -1.8485487 -390.27786 0 760900 -390.27791 -390.27791 2.7786121 2.2664957 4.3099096 1.7594311 -390.27791 0 761000 -390.27791 -390.27791 0.068263179 0.70067884 0.7528536 -1.2487429 -390.27791 0 761100 -390.27791 -390.27791 -0.0029983268 -0.050414457 0.047651362 -0.0062318862 -390.27791 0 761200 -390.27791 -390.27791 -0.18790777 -0.18904117 -0.35846223 -0.016219926 -390.27791 0 761300 -390.27791 -390.27791 -0.0013919976 -0.0047579039 -0.0031459443 0.0037278552 -390.27791 0 761400 -390.27791 -390.27791 -0.0020860088 -0.0021496193 -0.0017156205 -0.0023927864 -390.27791 0 761500 -390.27791 -390.27791 -2.3421193e-06 5.3940273e-05 2.7253907e-05 -8.8220538e-05 -390.27791 0 761600 -390.27791 -390.27791 -1.0324302e-08 -6.4415026e-08 4.9611927e-08 -1.6169808e-08 -390.27791 0 761700 -390.27791 -390.27791 -2.7781447e-10 -2.3957736e-09 2.7283991e-09 -1.1660689e-09 -390.27791 0 761703 -390.27791 -390.27791 1.4014131e-10 5.9656376e-10 3.2876875e-11 -2.0901669e-10 -390.27791 0 Loop time of 1.06966 on 1 procs for 955 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276936693 -390.277910306 -390.277910306 Force two-norm initial, final = 0.384574 1.35219e-12 Force max component initial, final = 0.35042 7.10743e-13 Final line search alpha, max atom move = 1 7.10743e-13 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91048 | 0.91048 | 0.91048 | 0.0 | 85.12 Neigh | 0.030609 | 0.030609 | 0.030609 | 0.0 | 2.86 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 2.86 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.11 Other | | 0.09667 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 62 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 : 761703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761703 -390.24099 -390.24099 183.65634 112.38375 49.947262 388.63801 -390.24099 0 761800 -390.24397 -390.24397 9.2618806 -1.1919474 40.924307 -11.946718 -390.24397 0 761900 -390.24398 -390.24398 -0.44928135 -0.46946057 -0.244763 -0.63362047 -390.24398 0 762000 -390.24398 -390.24398 -0.93487663 -1.0573215 -1.0176169 -0.72969156 -390.24398 0 762100 -390.24398 -390.24398 -0.15329389 -0.37344985 -0.019861922 -0.066569886 -390.24398 0 762200 -390.24398 -390.24398 0.11492694 0.03901571 0.1398718 0.16589332 -390.24398 0 762300 -390.24398 -390.24398 0.016903054 0.020031819 0.014557837 0.016119507 -390.24398 0 762400 -390.24398 -390.24398 0.00029300644 0.0044873093 -0.0048836596 0.0012753695 -390.24398 0 762500 -390.24398 -390.24398 -3.2928027e-06 -1.5303911e-06 -1.7109602e-06 -6.6370568e-06 -390.24398 0 762600 -390.24398 -390.24398 -5.0655915e-09 1.9928879e-09 -5.9835177e-09 -1.1206145e-08 -390.24398 0 762681 -390.24398 -390.24398 2.4179156e-09 1.3306417e-09 1.2019073e-09 4.7211978e-09 -390.24398 0 Loop time of 1.45685 on 1 procs for 978 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.240990332 -390.243980843 -390.243980843 Force two-norm initial, final = 0.516307 6.75989e-12 Force max component initial, final = 0.462968 5.62451e-12 Final line search alpha, max atom move = 1 5.62451e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 83.83 Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 2.79 Comm | 0.039693 | 0.039693 | 0.039693 | 0.0 | 2.72 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.08 Other | | 0.1538 | | | 10.56 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 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 : 762681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762681 -390.20319 -390.20319 188.42123 113.7417 56.115066 395.40691 -390.20319 0 762700 -390.20579 -390.20579 14.850732 29.317554 6.1029916 9.1316511 -390.20579 0 762800 -390.20601 -390.20601 2.6486291 2.7284065 2.7207712 2.4967098 -390.20601 0 762900 -390.20601 -390.20601 -0.41390564 -0.16660646 -0.40947731 -0.66563315 -390.20601 0 763000 -390.20601 -390.20601 -0.39971938 -0.64150801 -0.47067201 -0.086978121 -390.20601 0 763100 -390.20601 -390.20601 0.064965067 0.30460878 -0.089155771 -0.020557806 -390.20601 0 763197 -390.20601 -390.20601 -0.037822108 -0.0020304413 -0.061393119 -0.050042763 -390.20601 0 Loop time of 0.635792 on 1 procs for 516 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.203189112 -390.206014282 -390.206014282 Force two-norm initial, final = 0.522156 0.000104223 Force max component initial, final = 0.471179 7.3176e-05 Final line search alpha, max atom move = 1 7.3176e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51193 | 0.51193 | 0.51193 | 0.0 | 80.52 Neigh | 0.053159 | 0.053159 | 0.053159 | 0.0 | 8.36 Comm | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.76 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.10 Other | | 0.05243 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 763197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763197 -390.16312 -390.16312 213.66055 122.64606 60.83147 457.50411 -390.16312 0 763200 -390.16337 -390.16337 260.94907 244.23329 247.92681 290.68711 -390.16337 0 763300 -390.16649 -390.16649 1.7068898 16.492623 -3.8028263 -7.5691275 -390.16649 0 763400 -390.16651 -390.16651 -0.29589711 -0.39922901 -0.18816564 -0.30029668 -390.16651 0 763500 -390.16651 -390.16651 -0.1735275 -0.19600264 -0.054845185 -0.26973466 -390.16651 0 763600 -390.16651 -390.16651 0.01220497 0.012191459 0.010289418 0.014134034 -390.16651 0 763700 -390.16651 -390.16651 -0.00044554867 -0.00029276739 0.00028349823 -0.0013273769 -390.16651 0 763725 -390.16651 -390.16651 -0.013829027 -0.0024961933 -0.018314421 -0.020676468 -390.16651 0 Loop time of 0.638083 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.163124963 -390.166512845 -390.166512845 Force two-norm initial, final = 0.594166 3.40692e-05 Force max component initial, final = 0.54535 2.46482e-05 Final line search alpha, max atom move = 1 2.46482e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51024 | 0.51024 | 0.51024 | 0.0 | 79.96 Neigh | 0.055462 | 0.055462 | 0.055462 | 0.0 | 8.69 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 3.00 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.10 Other | | 0.05243 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763725 -390.12715 -390.12715 237.27556 146.57412 55.735874 509.51668 -390.12715 0 763800 -390.13106 -390.13106 53.379786 45.114849 56.174416 58.850092 -390.13106 0 763900 -390.13115 -390.13115 -2.5383155 -2.1913509 -3.4456117 -1.9779839 -390.13115 0 764000 -390.13115 -390.13115 0.95661516 1.1136913 2.238227 -0.48207283 -390.13115 0 764100 -390.13115 -390.13115 -0.1364197 -0.26940883 -0.69486656 0.55501628 -390.13115 0 764200 -390.13115 -390.13115 0.0010653333 -0.007493938 0.0032760156 0.0074139222 -390.13115 0 764300 -390.13115 -390.13115 0.0004080109 0.0011090257 0.00036849533 -0.00025348835 -390.13115 0 764400 -390.13115 -390.13115 0.0017444112 0.002216255 0.0010067035 0.0020102751 -390.13115 0 764483 -390.13115 -390.13115 4.9931205e-06 0.00012607205 0.00019822784 -0.00030932052 -390.13115 0 Loop time of 0.870294 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.127151775 -390.131154472 -390.131154472 Force two-norm initial, final = 0.657514 4.64612e-07 Force max component initial, final = 0.607588 3.68885e-07 Final line search alpha, max atom move = 1 3.68885e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72466 | 0.72466 | 0.72466 | 0.0 | 83.27 Neigh | 0.04583 | 0.04583 | 0.04583 | 0.0 | 5.27 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 2.86 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.0739 | | | 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: 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 = 90 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 : 764483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764483 -390.10111 -390.10111 240.0945 180.86 39.572212 499.8513 -390.10111 0 764500 -390.10423 -390.10423 -114.28841 -14.194275 -143.80805 -184.86291 -390.10423 0 764600 -390.105 -390.105 -3.7048226 -3.3565157 -2.5993431 -5.158609 -390.105 0 764700 -390.10502 -390.10502 -5.9295242 -4.4480499 -8.5317687 -4.8087541 -390.10502 0 764800 -390.10502 -390.10502 -0.40718774 0.41964247 -1.338707 -0.3024987 -390.10502 0 764900 -390.10502 -390.10502 0.0025288383 0.053621754 0.0054694397 -0.051504678 -390.10502 0 765000 -390.10502 -390.10502 0.0053948398 0.005256172 0.0041156431 0.0068127043 -390.10502 0 765100 -390.10502 -390.10502 0.0059622475 0.0050059699 0.0051977266 0.0076830459 -390.10502 0 765200 -390.10502 -390.10502 0.0010508699 -0.00038302778 0.0021725714 0.0013630661 -390.10502 0 765300 -390.10502 -390.10502 7.6864098e-06 1.1530151e-05 9.2617058e-06 2.2673723e-06 -390.10502 0 765400 -390.10502 -390.10502 7.2111009e-09 -9.4828082e-08 4.2338273e-08 7.4123112e-08 -390.10502 0 765450 -390.10502 -390.10502 -1.717256e-08 -1.6614764e-08 -1.0853871e-09 -3.3817529e-08 -390.10502 0 Loop time of 1.09447 on 1 procs for 967 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.101111686 -390.105023247 -390.105023247 Force two-norm initial, final = 0.653469 4.53765e-11 Force max component initial, final = 0.596351 4.03498e-11 Final line search alpha, max atom move = 1 4.03498e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9058 | 0.9058 | 0.9058 | 0.0 | 82.76 Neigh | 0.060623 | 0.060623 | 0.060623 | 0.0 | 5.54 Comm | 0.031778 | 0.031778 | 0.031778 | 0.0 | 2.90 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.12 Other | | 0.09476 | | | 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: 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 = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765450 -390.08682 -390.08682 213.12023 198.71698 17.717024 422.92667 -390.08682 0 765500 -390.08948 -390.08948 3.946463 21.18688 -7.5551956 -1.7922952 -390.08948 0 765600 -390.08962 -390.08962 -1.8131305 2.2273138 3.1715295 -10.838235 -390.08962 0 765700 -390.08962 -390.08962 0.34668919 0.38297716 0.34563067 0.31145976 -390.08962 0 765800 -390.08962 -390.08962 -0.6951478 -0.46921075 -0.71301659 -0.90321606 -390.08962 0 765900 -390.08962 -390.08962 8.9797058e-05 0.0045912605 0.0038504506 -0.0081723199 -390.08962 0 765978 -390.08962 -390.08962 0.00047104409 0.0012255304 -0.0010375447 0.0012251466 -390.08962 0 Loop time of 0.605056 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086815303 -390.089621331 -390.089621331 Force two-norm initial, final = 0.570202 2.69926e-06 Force max component initial, final = 0.504848 1.46335e-06 Final line search alpha, max atom move = 1 1.46335e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49455 | 0.49455 | 0.49455 | 0.0 | 81.74 Neigh | 0.03951 | 0.03951 | 0.03951 | 0.0 | 6.53 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 2.97 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.11 Other | | 0.0523 | | | 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: 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 = 84 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 : 765978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765978 -390.08165 -390.08165 142.15904 162.18398 -5.1653248 269.45847 -390.08165 0 766000 -390.08253 -390.08253 -10.267048 57.19922 -2.9835037 -85.016859 -390.08253 0 766100 -390.08275 -390.08275 -6.7728341 -8.8025937 -5.41273 -6.1031785 -390.08275 0 766200 -390.08275 -390.08275 0.61986031 1.1840924 0.90745461 -0.23196606 -390.08275 0 766300 -390.08275 -390.08275 0.052862211 0.20709712 0.020705657 -0.069216147 -390.08275 0 766400 -390.08275 -390.08275 -0.12766766 -0.14602903 -0.23074561 -0.0062283325 -390.08275 0 766500 -390.08275 -390.08275 0.014915368 0.012479803 0.01506611 0.017200191 -390.08275 0 766559 -390.08275 -390.08275 -0.0020256082 -0.0036109032 -0.0030054378 0.00053951621 -390.08275 0 Loop time of 0.660263 on 1 procs for 581 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 = -390.081647997 -390.082754637 -390.082754637 Force two-norm initial, final = 0.381855 6.83507e-06 Force max component initial, final = 0.321813 4.31314e-06 Final line search alpha, max atom move = 1 4.31314e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54967 | 0.54967 | 0.54967 | 0.0 | 83.25 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 4.90 Comm | 0.019255 | 0.019255 | 0.019255 | 0.0 | 2.92 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.05814 | | | 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: 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 = 62 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 : 766559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766559 -390.08123 -390.08123 43.524524 75.081943 -30.184304 85.675935 -390.08123 0 766600 -390.08131 -390.08131 0.72742741 5.5176407 0.45938672 -3.7947452 -390.08131 0 766700 -390.08131 -390.08131 -0.042364786 0.18758396 0.022259668 -0.33693799 -390.08131 0 766800 -390.08131 -390.08131 0.064253643 0.041901956 0.093604985 0.057253987 -390.08131 0 766900 -390.08131 -390.08131 3.0044462e-05 -0.013216381 0.0025571062 0.010749408 -390.08131 0 767000 -390.08131 -390.08131 7.419896e-08 2.2975132e-07 2.3279241e-07 -2.3994685e-07 -390.08131 0 767100 -390.08131 -390.08131 -9.25505e-10 -5.5036404e-09 -2.020462e-09 4.7475874e-09 -390.08131 0 767174 -390.08131 -390.08131 -1.8758305e-09 4.5744765e-10 -3.5734299e-09 -2.5115093e-09 -390.08131 0 Loop time of 0.680094 on 1 procs for 615 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.08123092 -390.081312275 -390.081312275 Force two-norm initial, final = 0.141621 7.00094e-12 Force max component initial, final = 0.102356 4.26987e-12 Final line search alpha, max atom move = 1 4.26987e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58796 | 0.58796 | 0.58796 | 0.0 | 86.45 Neigh | 0.011412 | 0.011412 | 0.011412 | 0.0 | 1.68 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 2.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.11 Other | | 0.06125 | | | 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 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 : 767174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767174 -390.08407 -390.08407 -61.658112 -29.225974 -54.254052 -101.49431 -390.08407 0 767200 -390.08431 -390.08431 -10.146019 -31.215264 10.227935 -9.450729 -390.08431 0 767300 -390.08436 -390.08436 -0.50039312 -0.24906799 -0.37811754 -0.87399382 -390.08436 0 767400 -390.08436 -390.08436 -0.41836261 -0.80287909 -0.47350553 0.021296797 -390.08436 0 767500 -390.08436 -390.08436 -0.22347239 -0.14013327 -0.44244395 -0.087839965 -390.08436 0 767600 -390.08436 -390.08436 0.1032578 0.11173971 -0.0068616327 0.20489532 -390.08436 0 767700 -390.08436 -390.08436 0.079216401 0.085372169 0.18078849 -0.028511455 -390.08436 0 767733 -390.08436 -390.08436 -0.075922625 -0.054532478 -0.048816668 -0.12441873 -390.08436 0 Loop time of 0.638441 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.084070848 -390.084360265 -390.084360265 Force two-norm initial, final = 0.147055 0.000209771 Force max component initial, final = 0.121265 0.000148647 Final line search alpha, max atom move = 1 0.000148647 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54138 | 0.54138 | 0.54138 | 0.0 | 84.80 Neigh | 0.021328 | 0.021328 | 0.021328 | 0.0 | 3.34 Comm | 0.017941 | 0.017941 | 0.017941 | 0.0 | 2.81 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.11 Other | | 0.05697 | | | 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: 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 = 44 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 : 767733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767733 -390.09226 -390.09226 -145.74193 -100.38345 -67.193727 -269.6486 -390.09226 0 767800 -390.0938 -390.0938 -1.978255 -4.9681143 -1.9045402 0.93788959 -390.0938 0 767900 -390.09385 -390.09385 0.76451121 0.61215008 0.91242301 0.76896056 -390.09385 0 768000 -390.09385 -390.09385 0.15733631 0.097060223 0.13584411 0.23910459 -390.09385 0 768100 -390.09385 -390.09385 -0.018263616 -0.16609604 0.13617894 -0.024873749 -390.09385 0 768200 -390.09385 -390.09385 0.091428112 0.074966895 0.077746586 0.12157085 -390.09385 0 768300 -390.09385 -390.09385 -0.0054717277 0.0059320541 -0.0069084708 -0.015438766 -390.09385 0 768400 -390.09385 -390.09385 0.011536491 0.015117983 0.014749233 0.004742258 -390.09385 0 768500 -390.09385 -390.09385 6.5857178e-05 9.9584459e-05 -0.00018046287 0.00027844994 -390.09385 0 768600 -390.09385 -390.09385 4.9215155e-06 7.3412288e-06 3.29983e-06 4.1234878e-06 -390.09385 0 768694 -390.09385 -390.09385 7.6962838e-09 8.3757167e-09 8.2379523e-09 6.4751825e-09 -390.09385 0 Loop time of 1.07781 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.092264915 -390.093852682 -390.093852682 Force two-norm initial, final = 0.363353 2.01742e-11 Force max component initial, final = 0.322123 1.00027e-11 Final line search alpha, max atom move = 1 1.00027e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91059 | 0.91059 | 0.91059 | 0.0 | 84.49 Neigh | 0.03914 | 0.03914 | 0.03914 | 0.0 | 3.63 Comm | 0.030543 | 0.030543 | 0.030543 | 0.0 | 2.83 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.11 Other | | 0.09619 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 768694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768694 -390.10967 -390.10967 -201.98297 -133.31459 -73.858123 -398.77619 -390.10967 0 768700 -390.11142 -390.11142 159.07885 161.3471 7.7222326 308.16721 -390.11142 0 768800 -390.11284 -390.11284 -8.0445554 4.5594081 -17.37719 -11.315884 -390.11284 0 768900 -390.11286 -390.11286 0.13129581 0.36854499 -0.0029596407 0.028302086 -390.11286 0 769000 -390.11287 -390.11287 -0.15139686 -0.002559564 -0.068907094 -0.38272391 -390.11287 0 769100 -390.11287 -390.11287 -0.26342007 -0.038439489 -0.35097513 -0.40084557 -390.11287 0 769200 -390.11287 -390.11287 -0.099422334 0.038183114 -0.086348648 -0.25010147 -390.11287 0 769300 -390.11287 -390.11287 -0.047693141 -0.030439123 -0.062477948 -0.050162352 -390.11287 0 769400 -390.11287 -390.11287 -0.0065807389 0.0076497995 -0.0085802393 -0.018811777 -390.11287 0 769466 -390.11287 -390.11287 0.0043165299 0.006601867 0.0072008487 -0.00085312603 -390.11287 0 Loop time of 0.889131 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.109674109 -390.112865343 -390.112865343 Force two-norm initial, final = 0.524991 3.01877e-05 Force max component initial, final = 0.476201 8.59461e-06 Final line search alpha, max atom move = 1 8.59461e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74272 | 0.74272 | 0.74272 | 0.0 | 83.53 Neigh | 0.04354 | 0.04354 | 0.04354 | 0.0 | 4.90 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 2.93 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.11 Other | | 0.07567 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 88 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 : 769466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769466 -390.13877 -390.13877 -236.17673 -143.30099 -81.344424 -483.88477 -390.13877 0 769500 -390.14259 -390.14259 15.750491 17.416394 69.192196 -39.357119 -390.14259 0 769600 -390.14296 -390.14296 1.3695065 3.4979485 -1.1095537 1.7201246 -390.14296 0 769700 -390.14297 -390.14297 0.39410428 0.37324439 0.40664129 0.40242716 -390.14297 0 769800 -390.14297 -390.14297 -0.15619581 -0.19601386 0.045546976 -0.31812053 -390.14297 0 769900 -390.14297 -390.14297 0.01574134 -0.0060002928 -0.031378966 0.084603279 -390.14297 0 770000 -390.14297 -390.14297 0.013902003 0.020197388 0.012545701 0.0089629193 -390.14297 0 770100 -390.14297 -390.14297 0.027542883 0.021753548 0.028329302 0.032545799 -390.14297 0 770200 -390.14297 -390.14297 0.012045054 0.012712579 0.0096409474 0.013781636 -390.14297 0 770300 -390.14297 -390.14297 3.6589693e-05 -4.4165472e-05 1.8260275e-05 0.00013567428 -390.14297 0 770400 -390.14297 -390.14297 4.2628009e-06 3.8333518e-06 5.3204625e-06 3.6345883e-06 -390.14297 0 770500 -390.14297 -390.14297 3.0210036e-08 2.4574525e-08 3.4835377e-08 3.1220206e-08 -390.14297 0 770596 -390.14297 -390.14297 -4.8789111e-09 -7.8681249e-09 -4.5744972e-10 -6.3111587e-09 -390.14297 0 Loop time of 1.27875 on 1 procs for 1130 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 = -390.138774718 -390.142968587 -390.142968587 Force two-norm initial, final = 0.628938 1.73794e-11 Force max component initial, final = 0.577546 9.38686e-12 Final line search alpha, max atom move = 1 9.38686e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 85.37 Neigh | 0.03738 | 0.03738 | 0.03738 | 0.0 | 2.92 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 2.85 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.11 Other | | 0.1117 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 770596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770596 -390.17825 -390.17825 -254.92698 -150.75612 -89.814734 -524.21008 -390.17825 0 770600 -390.1793 -390.1793 -620.17031 -750.32529 -916.15433 -194.03132 -390.1793 0 770700 -390.18254 -390.18254 -1.6022722 8.9453917 -9.3327676 -4.4194406 -390.18254 0 770800 -390.18256 -390.18256 -0.33810905 -0.38721274 -0.5386038 -0.088510595 -390.18256 0 770900 -390.18256 -390.18256 -0.0021910576 -0.014332255 0.045422226 -0.037663143 -390.18256 0 771000 -390.18256 -390.18256 -0.010009428 -0.0096250849 -0.011783272 -0.0086199279 -390.18256 0 771100 -390.18256 -390.18256 0.00028178627 -0.0066102218 0.0021567174 0.0052988632 -390.18256 0 771185 -390.18256 -390.18256 -0.00029903764 6.7297773e-05 0.0012115822 -0.0021759929 -390.18256 0 Loop time of 0.685078 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.178247454 -390.182557827 -390.182557827 Force two-norm initial, final = 0.679959 3.99383e-06 Force max component initial, final = 0.625348 2.59564e-06 Final line search alpha, max atom move = 1 2.59564e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5679 | 0.5679 | 0.5679 | 0.0 | 82.90 Neigh | 0.03814 | 0.03814 | 0.03814 | 0.0 | 5.57 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 2.97 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.05786 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 73 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 : 771185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771185 -390.22383 -390.22383 -259.47563 -155.81562 -93.042418 -529.56885 -390.22383 0 771200 -390.22716 -390.22716 -55.284335 -90.738913 131.83246 -206.94655 -390.22716 0 771300 -390.22775 -390.22775 -14.414683 -26.987448 0.18256417 -16.439165 -390.22775 0 771400 -390.22778 -390.22778 0.018501588 -0.16489794 0.08659152 0.13381118 -390.22778 0 771500 -390.22778 -390.22778 0.23296476 0.28690126 -0.40280553 0.81479856 -390.22778 0 771600 -390.22778 -390.22778 0.0069050934 0.059622054 -0.029250889 -0.0096558849 -390.22778 0 771700 -390.22778 -390.22778 0.0043572771 0.024791539 0.0097887641 -0.021508471 -390.22778 0 771800 -390.22778 -390.22778 0.0098012519 0.0072449332 0.010270243 0.011888579 -390.22778 0 771900 -390.22778 -390.22778 0.00080608461 0.0056469111 -0.0056299222 0.0024012648 -390.22778 0 772000 -390.22778 -390.22778 -4.3720249e-05 1.1832103e-06 -0.00011011986 -2.2224102e-05 -390.22778 0 772100 -390.22778 -390.22778 -3.5227872e-08 -9.6293076e-09 -4.1104102e-08 -5.4950205e-08 -390.22778 0 772200 -390.22778 -390.22778 3.5644348e-08 5.4681832e-08 5.2974999e-08 -7.2378698e-10 -390.22778 0 772270 -390.22778 -390.22778 -2.3080962e-09 2.7133998e-09 -2.2383203e-09 -7.399368e-09 -390.22778 0 Loop time of 1.20644 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.223827182 -390.227781625 -390.227781625 Force two-norm initial, final = 0.687956 1.00492e-11 Force max component initial, final = 0.631428 8.82207e-12 Final line search alpha, max atom move = 1 8.82207e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 84.90 Neigh | 0.040451 | 0.040451 | 0.040451 | 0.0 | 3.35 Comm | 0.03383 | 0.03383 | 0.03383 | 0.0 | 2.80 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.10 Other | | 0.1064 | | | 8.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 80 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 : 772270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772270 -390.27164 -390.27164 -255.51322 -154.87092 -86.601849 -525.06688 -390.27164 0 772300 -390.27512 -390.27512 -9.7917691 9.1078196 23.995302 -62.478429 -390.27512 0 772400 -390.27543 -390.27543 1.8979679 1.6737949 1.9619765 2.0581323 -390.27543 0 772500 -390.27544 -390.27544 0.20342528 0.1240704 0.87280166 -0.38659623 -390.27544 0 772600 -390.27544 -390.27544 0.15677 0.31062676 0.0017238539 0.1579594 -390.27544 0 772700 -390.27544 -390.27544 0.1732373 0.34399953 -0.13955812 0.3152705 -390.27544 0 772800 -390.27544 -390.27544 0.019413215 0.020236899 0.029417217 0.008585531 -390.27544 0 772900 -390.27544 -390.27544 0.029675049 -0.0041623454 0.041819059 0.051368432 -390.27544 0 772960 -390.27544 -390.27544 0.02365728 0.048947798 0.032572958 -0.010548915 -390.27544 0 Loop time of 0.907015 on 1 procs for 690 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271639138 -390.275440731 -390.275440731 Force two-norm initial, final = 0.681083 7.65699e-05 Force max component initial, final = 0.625774 5.83127e-05 Final line search alpha, max atom move = 1 5.83127e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75273 | 0.75273 | 0.75273 | 0.0 | 82.99 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 3.79 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 4.72 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.076 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 66 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 : 772960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772960 -390.32142 -390.32142 -265.35774 -145.49037 -78.605177 -571.97769 -390.32142 0 773000 -390.32632 -390.32632 -9.6488119 -13.449728 1.7317683 -17.228476 -390.32632 0 773100 -390.32662 -390.32662 -4.2939964 -4.1693391 -4.4209527 -4.2916974 -390.32662 0 773200 -390.32663 -390.32663 -0.5299681 0.50936426 -1.308295 -0.79097358 -390.32663 0 773300 -390.32663 -390.32663 -0.34947647 -0.71705561 0.34087318 -0.67224698 -390.32663 0 773400 -390.32663 -390.32663 0.19551892 0.4381224 0.024036568 0.12439778 -390.32663 0 773500 -390.32663 -390.32663 0.13015086 0.0053460516 0.10596596 0.27914056 -390.32663 0 773600 -390.32663 -390.32663 0.081729383 0.14274067 0.037945758 0.064501723 -390.32663 0 773700 -390.32663 -390.32663 -0.0047923013 -0.00980906 0.0081619372 -0.012729781 -390.32663 0 773800 -390.32663 -390.32663 -0.039145919 -0.077348091 -0.029657608 -0.010432057 -390.32663 0 773900 -390.32663 -390.32663 -0.062923029 -0.075209952 -0.087728766 -0.02583037 -390.32663 0 774000 -390.32663 -390.32663 -0.024220984 -0.033646702 -0.016262829 -0.022753422 -390.32663 0 Loop time of 1.53044 on 1 procs for 1040 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321415599 -390.326628959 -390.326628959 Force two-norm initial, final = 0.733106 6.37821e-05 Force max component initial, final = 0.681384 4.00632e-05 Final line search alpha, max atom move = 1 4.00632e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 84.55 Neigh | 0.047862 | 0.047862 | 0.047862 | 0.0 | 3.13 Comm | 0.051632 | 0.051632 | 0.051632 | 0.0 | 3.37 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.09 Other | | 0.1354 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 86 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 : 774000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774000 -390.38111 -390.38111 -294.80186 -97.117252 -78.425387 -708.86295 -390.38111 0 774100 -390.38957 -390.38957 -27.587323 14.167951 -47.070868 -49.859051 -390.38957 0 774200 -390.38964 -390.38964 -2.8524796 -4.2543877 0.20447867 -4.5075297 -390.38964 0 774300 -390.38965 -390.38965 -0.53438791 0.38305905 -0.81356298 -1.1726598 -390.38965 0 774400 -390.38965 -390.38965 0.10353135 0.38987454 0.043562224 -0.1228427 -390.38965 0 774500 -390.38965 -390.38965 0.0065745083 0.0034472902 0.0090238311 0.0072524036 -390.38965 0 774600 -390.38965 -390.38965 0.00038754136 0.00011573533 0.00056570243 0.00048118633 -390.38965 0 774700 -390.38965 -390.38965 0.00015438256 -2.0507526e-05 0.00046989956 1.3755638e-05 -390.38965 0 774800 -390.38965 -390.38965 -3.1002421e-07 -2.7494848e-07 -3.0261553e-07 -3.5250862e-07 -390.38965 0 774900 -390.38965 -390.38965 -2.6233616e-09 -9.6150203e-10 -7.6754289e-09 7.6684622e-10 -390.38965 0 774989 -390.38965 -390.38965 -1.3626091e-09 -1.0139127e-10 -5.6538959e-09 1.6674598e-09 -390.38965 0 Loop time of 1.43823 on 1 procs for 989 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381113709 -390.38964952 -390.38964952 Force two-norm initial, final = 0.888897 7.12134e-12 Force max component initial, final = 0.844017 6.72778e-12 Final line search alpha, max atom move = 1 6.72778e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 86.93 Neigh | 0.046941 | 0.046941 | 0.046941 | 0.0 | 3.26 Comm | 0.032047 | 0.032047 | 0.032047 | 0.0 | 2.23 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.08 Other | | 0.1076 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 96 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 : 774989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774989 -390.45469 -390.45469 -216.16514 -19.515588 -22.852844 -606.12699 -390.45469 0 775000 -390.45908 -390.45908 89.703287 174.86814 21.114206 73.127518 -390.45908 0 775100 -390.4599 -390.4599 2.652476 1.1182233 3.4738465 3.3653582 -390.4599 0 775200 -390.45991 -390.45991 0.6502647 0.62306225 0.53000424 0.79772759 -390.45991 0 775300 -390.45991 -390.45991 0.52762073 0.60308492 0.19526913 0.78450814 -390.45991 0 775400 -390.45991 -390.45991 0.20179531 0.33468732 -0.029985873 0.30068447 -390.45991 0 775500 -390.45991 -390.45991 0.087887954 0.11849434 0.084762401 0.06040712 -390.45991 0 775600 -390.45991 -390.45991 0.034631464 0.026369377 0.028711643 0.048813371 -390.45991 0 775700 -390.45991 -390.45991 -0.0038045686 -0.052650633 0.034821467 0.0064154603 -390.45991 0 775800 -390.45991 -390.45991 0.022746589 0.015597358 0.032230132 0.020412277 -390.45991 0 775900 -390.45991 -390.45991 0.001698396 0.0014168733 0.002125898 0.0015524167 -390.45991 0 776000 -390.45991 -390.45991 0.0003388102 0.00041429399 0.0002668411 0.00033529553 -390.45991 0 776100 -390.45991 -390.45991 2.7169596e-05 2.8882002e-05 2.8972602e-05 2.3654183e-05 -390.45991 0 776200 -390.45991 -390.45991 8.6275311e-09 6.5352544e-09 8.1690468e-09 1.1178292e-08 -390.45991 0 776299 -390.45991 -390.45991 1.5566526e-09 1.7143037e-09 1.6423977e-09 1.3132565e-09 -390.45991 0 Loop time of 1.83051 on 1 procs for 1310 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454690482 -390.459911527 -390.459911527 Force two-norm initial, final = 0.750948 3.82278e-12 Force max component initial, final = 0.721278 2.03903e-12 Final line search alpha, max atom move = 1 2.03903e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 87.32 Neigh | 0.029732 | 0.029732 | 0.029732 | 0.0 | 1.62 Comm | 0.049373 | 0.049373 | 0.049373 | 0.0 | 2.70 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.09 Other | | 0.1511 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 60 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 : 776299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776299 -390.52326 -390.52326 -136.68628 -16.775385 37.801917 -431.08536 -390.52326 0 776300 -390.52337 -390.52337 146.9132 193.10622 219.31486 28.31852 -390.52337 0 776400 -390.52564 -390.52564 28.34878 37.00124 4.0261868 44.018913 -390.52564 0 776500 -390.52566 -390.52566 -0.039345623 -0.085524097 -0.073649886 0.041137116 -390.52566 0 776600 -390.52566 -390.52566 -0.0049839397 -0.071199449 0.016944412 0.039303218 -390.52566 0 776700 -390.52566 -390.52566 0.017449496 0.039447883 0.022628731 -0.0097281249 -390.52566 0 776800 -390.52566 -390.52566 -0.0010268572 -0.0027375941 -0.001820472 0.0014774944 -390.52566 0 776900 -390.52566 -390.52566 3.8825407e-05 8.0091137e-05 5.7403133e-05 -2.1018048e-05 -390.52566 0 777000 -390.52566 -390.52566 -7.9525733e-06 -1.0710932e-05 -1.0635477e-05 -2.5113106e-06 -390.52566 0 777100 -390.52566 -390.52566 2.8826432e-08 5.7710806e-08 4.5789718e-08 -1.7021228e-08 -390.52566 0 777183 -390.52566 -390.52566 2.0307582e-09 1.4292894e-09 2.9681103e-09 1.6948748e-09 -390.52566 0 Loop time of 1.02501 on 1 procs for 884 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.52326092 -390.525660877 -390.525660877 Force two-norm initial, final = 0.535599 5.17448e-12 Force max component initial, final = 0.512808 3.52964e-12 Final line search alpha, max atom move = 1 3.52964e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88049 | 0.88049 | 0.88049 | 0.0 | 85.90 Neigh | 0.021624 | 0.021624 | 0.021624 | 0.0 | 2.11 Comm | 0.026391 | 0.026391 | 0.026391 | 0.0 | 2.57 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.10 Other | | 0.09529 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 777183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777183 -390.57839 -390.57839 -89.218068 -35.450964 63.757196 -295.96044 -390.57839 0 777200 -390.57935 -390.57935 -2.7246633 0.72579697 -9.8898791 0.99009233 -390.57935 0 777300 -390.57949 -390.57949 -3.8392814 -4.6546604 0.10455042 -6.9677342 -390.57949 0 777400 -390.5795 -390.5795 0.40129005 1.0094878 0.13625931 0.058123057 -390.5795 0 777500 -390.5795 -390.5795 -0.0040485738 -0.012312315 -0.014185629 0.014352222 -390.5795 0 777600 -390.5795 -390.5795 -0.0034479022 -0.0062369928 0.042077156 -0.04618387 -390.5795 0 777700 -390.5795 -390.5795 0.0039417964 0.0068174086 0.0038016226 0.0012063579 -390.5795 0 777800 -390.5795 -390.5795 -0.00067434635 -0.00061894217 -0.00019445049 -0.0012096464 -390.5795 0 777900 -390.5795 -390.5795 -6.5563561e-06 7.6528066e-06 -4.6902024e-06 -2.2631672e-05 -390.5795 0 778000 -390.5795 -390.5795 -2.2268508e-07 -2.4258849e-07 -2.9901029e-07 -1.2645647e-07 -390.5795 0 778100 -390.5795 -390.5795 3.3500013e-09 3.432974e-08 -1.5244402e-08 -9.0353346e-09 -390.5795 0 778155 -390.5795 -390.5795 -1.5320592e-09 -1.7121185e-09 -1.7076927e-09 -1.1763664e-09 -390.5795 0 Loop time of 1.18907 on 1 procs for 972 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.57839275 -390.57949857 -390.57949857 Force two-norm initial, final = 0.375431 6.23857e-12 Force max component initial, final = 0.352001 2.03602e-12 Final line search alpha, max atom move = 1 2.03602e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 85.01 Neigh | 0.032164 | 0.032164 | 0.032164 | 0.0 | 2.70 Comm | 0.04149 | 0.04149 | 0.04149 | 0.0 | 3.49 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.1033 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 778155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778155 -390.61764 -390.61764 -62.570498 -28.886147 54.088264 -212.91361 -390.61764 0 778200 -390.61818 -390.61818 -1.7224482 -0.84777232 -3.477895 -0.84167735 -390.61818 0 778300 -390.6182 -390.6182 0.20498 0.6520804 0.38506613 -0.42220652 -390.6182 0 778400 -390.61821 -390.61821 0.0050883898 -0.10905665 0.13453548 -0.010213663 -390.61821 0 778500 -390.61821 -390.61821 -0.036833956 -0.10658442 -0.0030486924 -0.00086875328 -390.61821 0 778554 -390.61821 -390.61821 0.0061355269 0.064159289 -0.011561161 -0.034191547 -390.61821 0 Loop time of 0.599446 on 1 procs for 399 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.617636682 -390.618205023 -390.618205023 Force two-norm initial, final = 0.271318 8.7885e-05 Force max component initial, final = 0.253197 7.62893e-05 Final line search alpha, max atom move = 1 7.62893e-05 Iterations, force evaluations = 399 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52069 | 0.52069 | 0.52069 | 0.0 | 86.86 Neigh | 0.022612 | 0.022612 | 0.022612 | 0.0 | 3.77 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 2.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.08 Other | | 0.04177 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 44 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 : 778554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778554 -390.6408 -390.6408 -77.90296 -53.232361 11.957136 -192.43366 -390.6408 0 778600 -390.6412 -390.6412 -7.011563 8.5612723 -13.515229 -16.080733 -390.6412 0 778700 -390.64124 -390.64124 -0.29175128 -0.65292579 -0.025407942 -0.1969201 -390.64124 0 778800 -390.64124 -390.64124 -0.27429211 -0.048820657 -0.21274425 -0.56131144 -390.64124 0 778900 -390.64124 -390.64124 -0.21175848 -0.35147337 -0.22101931 -0.062782764 -390.64124 0 779000 -390.64124 -390.64124 0.00019325436 -0.00046898562 -0.00038835358 0.0014371023 -390.64124 0 779100 -390.64124 -390.64124 7.2670402e-05 0.00013238858 2.8222068e-05 5.7400558e-05 -390.64124 0 779200 -390.64124 -390.64124 9.4932896e-06 1.6812748e-05 1.7234604e-05 -5.567483e-06 -390.64124 0 779300 -390.64124 -390.64124 -7.4980089e-07 -3.044291e-06 -1.0274388e-06 1.8223271e-06 -390.64124 0 779398 -390.64124 -390.64124 1.3887281e-08 4.6271136e-08 5.0868799e-10 -5.1179823e-09 -390.64124 0 Loop time of 1.0501 on 1 procs for 844 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640803061 -390.641243847 -390.641243847 Force two-norm initial, final = 0.243465 5.59579e-11 Force max component initial, final = 0.228819 5.50125e-11 Final line search alpha, max atom move = 1 5.50125e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90818 | 0.90818 | 0.90818 | 0.0 | 86.48 Neigh | 0.012832 | 0.012832 | 0.012832 | 0.0 | 1.22 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 2.37 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.09 Other | | 0.103 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 779398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779398 -390.64687 -390.64687 -80.444756 -95.463097 -9.1461474 -136.72502 -390.64687 0 779400 -390.64689 -390.64689 -10.986047 -11.792841 -18.04136 -3.1239408 -390.64689 0 779500 -390.64704 -390.64704 -0.97419505 -0.49727882 -1.9642409 -0.46106542 -390.64704 0 779600 -390.64704 -390.64704 -0.17213597 -0.1204934 -0.2513294 -0.14458511 -390.64704 0 779700 -390.64704 -390.64704 -0.078776988 -0.060661819 -0.073149883 -0.10251926 -390.64704 0 779800 -390.64704 -390.64704 0.028239238 0.039328524 -0.0031551228 0.048544314 -390.64704 0 779900 -390.64704 -390.64704 -0.022515934 -0.020098533 -0.023874353 -0.023574915 -390.64704 0 780000 -390.64704 -390.64704 -0.0083455012 -0.0058159186 -0.013087795 -0.0061327904 -390.64704 0 780100 -390.64704 -390.64704 -0.016864077 -0.022987485 -0.011858951 -0.015745794 -390.64704 0 780200 -390.64704 -390.64704 -0.00013422985 -0.00042724059 0.00067532064 -0.00065076959 -390.64704 0 780300 -390.64704 -390.64704 -3.9908071e-05 6.0011622e-05 -0.00016254546 -1.7190374e-05 -390.64704 0 780400 -390.64704 -390.64704 0.00025617696 0.00020886568 0.00029912864 0.00026053657 -390.64704 0 780500 -390.64704 -390.64704 -7.3950093e-06 -3.8959448e-06 -1.026229e-05 -8.0267929e-06 -390.64704 0 780512 -390.64704 -390.64704 -4.5198568e-08 -4.6420012e-07 3.3507896e-07 -6.4745462e-09 -390.64704 0 Loop time of 1.15633 on 1 procs for 1114 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.646872921 -390.647042299 -390.647042299 Force two-norm initial, final = 0.200659 1.19129e-08 Force max component initial, final = 0.162556 2.99183e-09 Final line search alpha, max atom move = 1 2.99183e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96341 | 0.96341 | 0.96341 | 0.0 | 83.32 Neigh | 0.0556 | 0.0556 | 0.0556 | 0.0 | 4.81 Comm | 0.027328 | 0.027328 | 0.027328 | 0.0 | 2.36 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.10 Other | | 0.1086 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 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 : 780512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780512 -390.63338 -390.63338 -3.1655937 -33.157896 9.9388526 13.722263 -390.63338 0 780600 -390.63342 -390.63342 0.1398878 0.1602567 0.19680622 0.062600469 -390.63342 0 780700 -390.63342 -390.63342 0.011062171 0.0019928474 0.030889934 0.0003037331 -390.63342 0 780800 -390.63342 -390.63342 0.020857395 0.055953864 -0.0060434376 0.012661759 -390.63342 0 780900 -390.63342 -390.63342 -0.0036855196 -0.00049382447 -0.011959365 0.0013966301 -390.63342 0 781000 -390.63342 -390.63342 -0.0065351242 -0.0050547901 -0.0078014459 -0.0067491368 -390.63342 0 781100 -390.63342 -390.63342 -1.9036895e-05 -5.4896374e-05 2.7616326e-06 -4.9759431e-06 -390.63342 0 781200 -390.63342 -390.63342 -1.7563231e-05 -0.00010652162 -8.281661e-05 0.00013664854 -390.63342 0 781300 -390.63342 -390.63342 3.6115217e-08 3.0055845e-08 3.7307391e-08 4.0982414e-08 -390.63342 0 781400 -390.63342 -390.63342 -1.8493151e-09 -6.491838e-11 -1.7228925e-09 -3.7601343e-09 -390.63342 0 781446 -390.63342 -390.63342 -7.183884e-09 -3.0216027e-09 -5.9372709e-09 -1.2592778e-08 -390.63342 0 Loop time of 0.839869 on 1 procs for 934 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 = -390.633379005 -390.633416836 -390.633416836 Force two-norm initial, final = 0.0492006 1.69864e-11 Force max component initial, final = 0.0394177 1.49698e-11 Final line search alpha, max atom move = 1 1.49698e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7422 | 0.7422 | 0.7422 | 0.0 | 88.37 Neigh | 0.00457 | 0.00457 | 0.00457 | 0.0 | 0.54 Comm | 0.022027 | 0.022027 | 0.022027 | 0.0 | 2.62 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.11 Other | | 0.07 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 781446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781446 -390.60198 -390.60198 70.141157 16.679485 23.363297 170.38069 -390.60198 0 781500 -390.6025 -390.6025 10.187565 30.96194 7.0300055 -7.4292503 -390.6025 0 781600 -390.60253 -390.60253 0.49930488 0.66196229 0.69795824 0.13799413 -390.60253 0 781700 -390.60253 -390.60253 -0.034692274 0.010617989 -0.064560643 -0.050134168 -390.60253 0 781800 -390.60253 -390.60253 -0.04334544 -0.047358267 0.005979811 -0.088657865 -390.60253 0 781900 -390.60253 -390.60253 -0.000114548 -0.0001071891 -0.00010949158 -0.00012696333 -390.60253 0 782000 -390.60253 -390.60253 -5.5934441e-07 -1.4769727e-07 -3.871204e-07 -1.1432156e-06 -390.60253 0 782100 -390.60253 -390.60253 -2.2355333e-08 -4.0639538e-08 -1.6640404e-08 -9.7860581e-09 -390.60253 0 782175 -390.60253 -390.60253 9.3563724e-10 -9.3735905e-11 -5.6859638e-10 3.469244e-09 -390.60253 0 Loop time of 0.656233 on 1 procs for 729 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 = -390.601976464 -390.602527229 -390.602527229 Force two-norm initial, final = 0.21658 5.14672e-12 Force max component initial, final = 0.202547 4.12394e-12 Final line search alpha, max atom move = 1 4.12394e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56486 | 0.56486 | 0.56486 | 0.0 | 86.08 Neigh | 0.020147 | 0.020147 | 0.020147 | 0.0 | 3.07 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.72 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.05256 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 56 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 : 782175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782175 -390.56016 -390.56016 136.07158 60.055786 24.158844 324.00011 -390.56016 0 782200 -390.56167 -390.56167 -7.3561368 -6.1501645 -7.5775571 -8.3406888 -390.56167 0 782300 -390.56189 -390.56189 7.2085694 1.3969364 18.347077 1.8816946 -390.56189 0 782400 -390.5619 -390.5619 0.49524135 0.69806707 1.07407 -0.28641303 -390.5619 0 782500 -390.5619 -390.5619 0.82124697 0.73454046 0.6698126 1.0593879 -390.5619 0 782600 -390.5619 -390.5619 -0.34889969 -0.63068771 -0.17906007 -0.23695129 -390.5619 0 782700 -390.5619 -390.5619 -0.023375796 -0.018952512 -0.024017786 -0.027157089 -390.5619 0 782772 -390.5619 -390.5619 -0.040457677 -0.091002343 -0.013210433 -0.017160255 -390.5619 0 Loop time of 0.601842 on 1 procs for 597 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.560159241 -390.561901278 -390.561901278 Force two-norm initial, final = 0.408385 0.000145775 Force max component initial, final = 0.385214 0.000108224 Final line search alpha, max atom move = 1 0.000108224 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 81.91 Neigh | 0.042471 | 0.042471 | 0.042471 | 0.0 | 7.06 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.94 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.04798 | | | 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: 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 = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782772 -390.5205 -390.5205 201.47787 132.24702 21.306146 450.88045 -390.5205 0 782800 -390.52353 -390.52353 46.057267 7.2711872 91.122027 39.778588 -390.52353 0 782900 -390.52397 -390.52397 -3.0884948 -21.536459 -1.6453325 13.916307 -390.52397 0 783000 -390.52403 -390.52403 -0.62586909 0.16907381 -0.75093781 -1.2957433 -390.52403 0 783100 -390.52403 -390.52403 -0.33846749 -0.017055209 -0.18533805 -0.81300922 -390.52403 0 783200 -390.52403 -390.52403 -0.22859649 -0.56552067 0.080384408 -0.20065319 -390.52403 0 783300 -390.52403 -390.52403 -0.24452928 -0.8143884 0.085745088 -0.0049445305 -390.52403 0 783400 -390.52403 -390.52403 -0.21772889 -0.25339636 -0.10952134 -0.29026896 -390.52403 0 783500 -390.52403 -390.52403 0.08665392 0.11501404 0.10354217 0.041405558 -390.52403 0 783600 -390.52403 -390.52403 0.0051750126 0.029679709 0.021799421 -0.035954092 -390.52403 0 783700 -390.52403 -390.52403 0.0016685399 0.0013366135 0.0006486033 0.0030204029 -390.52403 0 783800 -390.52403 -390.52403 6.1402415e-05 6.596872e-05 5.5828216e-05 6.2410307e-05 -390.52403 0 783900 -390.52403 -390.52403 2.5686906e-07 1.349238e-07 6.165953e-07 1.9088067e-08 -390.52403 0 784000 -390.52403 -390.52403 2.6179974e-09 1.3462428e-09 3.8836979e-09 2.6240514e-09 -390.52403 0 784001 -390.52403 -390.52403 -1.694554e-09 -6.6994646e-09 2.2283265e-09 -6.1252374e-10 -390.52403 0 Loop time of 1.14387 on 1 procs for 1229 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 = -390.520499183 -390.524033679 -390.524033679 Force two-norm initial, final = 0.577901 8.61718e-12 Force max component initial, final = 0.536201 7.96983e-12 Final line search alpha, max atom move = 1 7.96983e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99704 | 0.99704 | 0.99704 | 0.0 | 87.16 Neigh | 0.021351 | 0.021351 | 0.021351 | 0.0 | 1.87 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 2.66 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.11 Other | | 0.09352 | | | 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: 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 = 56 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 : 784001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784001 -390.49427 -390.49427 146.52951 101.91866 7.197882 330.472 -390.49427 0 784100 -390.49577 -390.49577 2.1627659 -0.3011586 -0.0020419548 6.7914982 -390.49577 0 784200 -390.49579 -390.49579 0.82633572 0.72269749 0.64809755 1.1082121 -390.49579 0 784300 -390.49579 -390.49579 0.11013139 -0.31405436 0.02644134 0.61800718 -390.49579 0 784400 -390.49579 -390.49579 -0.021096634 -0.026178434 -0.024961016 -0.012150453 -390.49579 0 784500 -390.49579 -390.49579 0.012119469 0.030225368 0.012235912 -0.0061028751 -390.49579 0 784600 -390.49579 -390.49579 0.0031324902 0.0025260337 0.0047087779 0.0021626589 -390.49579 0 784700 -390.49579 -390.49579 0.0027402297 0.0016089734 0.0046782505 0.0019334651 -390.49579 0 784713 -390.49579 -390.49579 2.3540048e-05 0.00033111018 4.4811077e-05 -0.00030530111 -390.49579 0 Loop time of 0.760026 on 1 procs for 712 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494267635 -390.495790649 -390.495790649 Force two-norm initial, final = 0.423234 8.25269e-07 Force max component initial, final = 0.393176 3.94014e-07 Final line search alpha, max atom move = 1 3.94014e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6563 | 0.6563 | 0.6563 | 0.0 | 86.35 Neigh | 0.022508 | 0.022508 | 0.022508 | 0.0 | 2.96 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 2.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.10 Other | | 0.06212 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 784713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784713 -390.4688 -390.4688 -35.556572 -105.89698 -13.345403 12.572669 -390.4688 0 784800 -390.46883 -390.46883 0.080004966 0.15849198 0.03635773 0.045165189 -390.46883 0 784900 -390.46883 -390.46883 0.00015815619 -0.00046142715 0.00087035774 6.5537995e-05 -390.46883 0 785000 -390.46883 -390.46883 1.408458e-06 7.1162788e-08 -1.1141357e-07 4.2656249e-06 -390.46883 0 785100 -390.46883 -390.46883 2.3924851e-07 3.0626456e-07 1.4988398e-07 2.6159698e-07 -390.46883 0 785200 -390.46883 -390.46883 1.1705851e-08 -4.2018463e-09 3.8898215e-08 4.2118429e-10 -390.46883 0 785300 -390.46883 -390.46883 -6.8985906e-09 -3.0152017e-09 -5.682813e-09 -1.1997757e-08 -390.46883 0 785320 -390.46883 -390.46883 2.6401952e-09 1.9392034e-09 3.4897714e-09 2.4916109e-09 -390.46883 0 Loop time of 0.540045 on 1 procs for 607 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 = -390.468803289 -390.468825013 -390.468825013 Force two-norm initial, final = 0.128641 6.02485e-12 Force max component initial, final = 0.126023 4.1527e-12 Final line search alpha, max atom move = 1 4.1527e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47744 | 0.47744 | 0.47744 | 0.0 | 88.41 Neigh | 0.0040505 | 0.0040505 | 0.0040505 | 0.0 | 0.75 Comm | 0.014034 | 0.014034 | 0.014034 | 0.0 | 2.60 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.04382 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 785320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785320 -390.44065 -390.44065 -100.21302 -201.33993 -22.351732 -76.947402 -390.44065 0 785400 -390.44089 -390.44089 2.8567886 1.3884021 2.5362822 4.6456816 -390.44089 0 785500 -390.44089 -390.44089 0.89998806 1.0498921 1.3727294 0.2773427 -390.44089 0 785600 -390.44089 -390.44089 0.80391409 0.74199498 1.471747 0.19800032 -390.44089 0 785700 -390.44089 -390.44089 -0.015019852 -0.056312306 -0.05105182 0.062304571 -390.44089 0 785800 -390.44089 -390.44089 0.15071745 0.038473436 0.34291135 0.070767564 -390.44089 0 785900 -390.44089 -390.44089 0.040187296 0.14738177 -0.10949773 0.082677842 -390.44089 0 786000 -390.44089 -390.44089 0.011654068 0.023203651 -0.021985276 0.033743829 -390.44089 0 786100 -390.44089 -390.44089 -0.000713827 -0.00072010777 -0.00059398873 -0.0008273845 -390.44089 0 786200 -390.44089 -390.44089 -5.163764e-06 1.0926366e-06 -2.4710407e-06 -1.4112888e-05 -390.44089 0 786300 -390.44089 -390.44089 -1.9526587e-07 -1.9953135e-07 -3.1211602e-07 -7.4150245e-08 -390.44089 0 786387 -390.44089 -390.44089 4.080777e-09 6.093186e-09 -3.9847367e-10 6.5476186e-09 -390.44089 0 Loop time of 0.977444 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44065126 -390.440888047 -390.440888047 Force two-norm initial, final = 0.262278 1.18614e-11 Force max component initial, final = 0.239593 7.79039e-12 Final line search alpha, max atom move = 1 7.79039e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85977 | 0.85977 | 0.85977 | 0.0 | 87.96 Neigh | 0.007441 | 0.007441 | 0.007441 | 0.0 | 0.76 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 2.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.12 Other | | 0.08281 | | | 8.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 786387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786387 -390.41371 -390.41371 -87.816754 -192.60558 -14.422226 -56.422452 -390.41371 0 786400 -390.41388 -390.41388 7.0149028 4.7011064 8.0699457 8.2736564 -390.41388 0 786500 -390.41389 -390.41389 -0.028117218 -0.13224451 -0.017609599 0.065502453 -390.41389 0 786600 -390.41389 -390.41389 -0.017835454 0.04235586 -0.028420355 -0.067441868 -390.41389 0 786700 -390.41389 -390.41389 -0.0074078369 -0.014585175 0.021728624 -0.02936696 -390.41389 0 786800 -390.41389 -390.41389 0.00046285366 0.00052735736 0.00045999001 0.00040121362 -390.41389 0 786900 -390.41389 -390.41389 2.9596351e-06 5.8986131e-06 -1.0479815e-06 4.0282738e-06 -390.41389 0 787000 -390.41389 -390.41389 4.8519189e-09 5.3213446e-08 -4.2458908e-08 3.8012185e-09 -390.41389 0 787094 -390.41389 -390.41389 3.1059301e-09 7.5858985e-09 4.831513e-10 1.2487406e-09 -390.41389 0 Loop time of 0.650872 on 1 procs for 707 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 = -390.41370514 -390.413892967 -390.413892967 Force two-norm initial, final = 0.24344 9.86485e-12 Force max component initial, final = 0.229166 9.0268e-12 Final line search alpha, max atom move = 1 9.0268e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56831 | 0.56831 | 0.56831 | 0.0 | 87.32 Neigh | 0.009793 | 0.009793 | 0.009793 | 0.0 | 1.50 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 2.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.11 Other | | 0.0544 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 787094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787094 -390.38985 -390.38985 -17.85706 -93.063049 6.7536237 32.738245 -390.38985 0 787100 -390.38987 -390.38987 -10.823519 -16.402579 1.6446129 -17.712593 -390.38987 0 787200 -390.38988 -390.38988 -0.22960124 -0.2161681 0.40449156 -0.87712717 -390.38988 0 787300 -390.38988 -390.38988 -0.61097162 -0.30345103 -0.65357322 -0.87589062 -390.38988 0 787400 -390.38988 -390.38988 -0.10679428 -0.22110575 -0.038524595 -0.060752506 -390.38988 0 787500 -390.38988 -390.38988 -0.0026336688 -0.0027814995 -0.0023491905 -0.0027703163 -390.38988 0 787532 -390.38988 -390.38988 -0.0032093619 -0.0041737671 -0.0012980281 -0.0041562904 -390.38988 0 Loop time of 0.423527 on 1 procs for 438 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 = -390.389845587 -390.389875399 -390.389875399 Force two-norm initial, final = 0.118961 7.53123e-06 Force max component initial, final = 0.110714 4.9659e-06 Final line search alpha, max atom move = 1 4.9659e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37106 | 0.37106 | 0.37106 | 0.0 | 87.61 Neigh | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.94 Comm | 0.011324 | 0.011324 | 0.011324 | 0.0 | 2.67 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.11 Other | | 0.0366 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 787532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787532 -390.37063 -390.37063 74.835661 51.791182 21.631992 151.08381 -390.37063 0 787600 -390.37077 -390.37077 -0.90894854 1.765788 -3.5966577 -0.89597592 -390.37077 0 787700 -390.37077 -390.37077 0.16889611 0.13593685 0.11851657 0.25223492 -390.37077 0 787800 -390.37077 -390.37077 -0.015655897 -0.026140588 -0.02579189 0.0049647871 -390.37077 0 787900 -390.37077 -390.37077 0.075774912 0.14803279 0.064644947 0.014646999 -390.37077 0 788000 -390.37077 -390.37077 -9.6012623e-05 -0.00015200771 0.0010325962 -0.0011686263 -390.37077 0 788100 -390.37077 -390.37077 -3.616517e-05 -5.6084092e-05 5.7123201e-05 -0.00010953462 -390.37077 0 788200 -390.37077 -390.37077 -1.0900306e-06 -1.4747072e-06 -1.1078853e-06 -6.8749929e-07 -390.37077 0 788288 -390.37077 -390.37077 -5.7407265e-09 -2.4926141e-07 -1.9308543e-07 4.2512465e-07 -390.37077 0 Loop time of 0.70155 on 1 procs for 756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.37063109 -390.370772623 -390.370772623 Force two-norm initial, final = 0.193239 6.333e-10 Force max component initial, final = 0.179735 5.05736e-10 Final line search alpha, max atom move = 1 5.05736e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60853 | 0.60853 | 0.60853 | 0.0 | 86.74 Neigh | 0.013452 | 0.013452 | 0.013452 | 0.0 | 1.92 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 2.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.11 Other | | 0.05946 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 788288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788288 -390.35834 -390.35834 167.84007 193.66216 43.689185 266.16887 -390.35834 0 788300 -390.3588 -390.3588 -35.9536 -97.136789 34.158458 -44.88247 -390.3588 0 788400 -390.359 -390.359 2.8507471 0.88024585 3.7385101 3.9334852 -390.359 0 788500 -390.359 -390.359 -0.14832064 -0.1612383 -0.28476617 0.001042541 -390.359 0 788600 -390.359 -390.359 -0.098080878 -0.18663179 -0.092297723 -0.015313118 -390.359 0 788700 -390.359 -390.359 -0.034243748 -0.20016627 0.072006225 0.025428805 -390.359 0 788800 -390.359 -390.359 -0.0057641482 -0.0017357411 -0.020871524 0.0053148203 -390.359 0 788900 -390.359 -390.359 -0.0034296598 0.006213001 -0.013002086 -0.0034998942 -390.359 0 789000 -390.359 -390.359 -0.0070208975 -0.0065152225 -0.0071488393 -0.0073986309 -390.359 0 789100 -390.359 -390.359 -2.9677455e-05 -5.9970298e-05 2.4973895e-05 -5.4035963e-05 -390.359 0 789200 -390.359 -390.359 -7.2445804e-07 1.2800584e-06 1.4689816e-05 -1.8143248e-05 -390.359 0 789300 -390.359 -390.359 3.7876691e-08 -1.6177385e-07 1.187574e-07 1.5664653e-07 -390.359 0 789400 -390.359 -390.359 -4.4019532e-08 -3.6764712e-08 -4.0022847e-08 -5.5271037e-08 -390.359 0 789459 -390.359 -390.359 5.4060626e-10 6.389462e-09 8.3221199e-10 -5.5998552e-09 -390.359 0 Loop time of 1.08121 on 1 procs for 1171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358344418 -390.359002274 -390.359002274 Force two-norm initial, final = 0.399192 1.30781e-11 Force max component initial, final = 0.316679 7.60267e-12 Final line search alpha, max atom move = 1 7.60267e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93144 | 0.93144 | 0.93144 | 0.0 | 86.15 Neigh | 0.028298 | 0.028298 | 0.028298 | 0.0 | 2.62 Comm | 0.029755 | 0.029755 | 0.029755 | 0.0 | 2.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.11 Other | | 0.09036 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 64 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 : 789459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789459 -390.35509 -390.35509 210.21724 255.13438 61.064565 314.45278 -390.35509 0 789500 -390.35611 -390.35611 -0.96084778 0.93233381 -4.0648101 0.24993294 -390.35611 0 789600 -390.35624 -390.35624 0.25951794 -1.5834088 3.6197246 -1.2577619 -390.35624 0 789700 -390.35624 -390.35624 0.1319519 0.24712862 0.079065095 0.069662004 -390.35624 0 789800 -390.35624 -390.35624 0.0418371 0.060194916 0.021909853 0.043406532 -390.35624 0 789900 -390.35624 -390.35624 0.066849195 -0.019887518 0.19148384 0.028951259 -390.35624 0 790000 -390.35624 -390.35624 0.02662875 0.007458415 0.03491702 0.037510814 -390.35624 0 790100 -390.35624 -390.35624 0.01253717 0.017870766 -0.0043693808 0.024110124 -390.35624 0 790118 -390.35624 -390.35624 0.0011884978 0.0011971336 0.0012648937 0.001103466 -390.35624 0 Loop time of 0.633627 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.35509237 -390.356238361 -390.356238361 Force two-norm initial, final = 0.49266 4.86373e-06 Force max component initial, final = 0.374229 1.50613e-06 Final line search alpha, max atom move = 1 1.50613e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53563 | 0.53563 | 0.53563 | 0.0 | 84.53 Neigh | 0.027007 | 0.027007 | 0.027007 | 0.0 | 4.26 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 2.94 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.11 Other | | 0.05158 | | | 8.14 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 64 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 : 790118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790118 -390.3601 -390.3601 173.02326 197.92402 60.477702 260.66806 -390.3601 0 790200 -390.36098 -390.36098 9.407019 5.1202491 12.82512 10.275687 -390.36098 0 790300 -390.36104 -390.36104 -0.1877696 0.089176362 -0.69513088 0.042645723 -390.36104 0 790400 -390.36104 -390.36104 -0.18889235 0.093175105 -0.40164133 -0.25821083 -390.36104 0 790500 -390.36104 -390.36104 -0.034633518 -0.12621564 -0.063120359 0.085435448 -390.36104 0 790600 -390.36104 -390.36104 0.022656313 -0.0055184675 0.030509077 0.042978328 -390.36104 0 790700 -390.36104 -390.36104 0.001442268 0.0015738648 0.0013310937 0.0014218454 -390.36104 0 790773 -390.36104 -390.36104 -0.0010088181 0.00013363433 -0.0014719684 -0.0016881203 -390.36104 0 Loop time of 0.762756 on 1 procs for 655 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.360104531 -390.36103702 -390.36103702 Force two-norm initial, final = 0.400512 2.87229e-06 Force max component initial, final = 0.31034 2.00995e-06 Final line search alpha, max atom move = 1 2.00995e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64704 | 0.64704 | 0.64704 | 0.0 | 84.83 Neigh | 0.027717 | 0.027717 | 0.027717 | 0.0 | 3.63 Comm | 0.021739 | 0.021739 | 0.021739 | 0.0 | 2.85 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.10 Other | | 0.06531 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 54 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 : 790773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790773 -390.36968 -390.36968 74.993035 61.216167 47.253169 116.50977 -390.36968 0 790800 -390.3698 -390.3698 4.3130418 -2.6018256 8.8835112 6.6574398 -390.3698 0 790900 -390.36983 -390.36983 2.8907085 4.0653239 0.39323298 4.2135687 -390.36983 0 791000 -390.36984 -390.36984 -0.342949 -0.50580876 -0.21367667 -0.30936156 -390.36984 0 791100 -390.36984 -390.36984 -0.075125253 -0.18463867 -0.083928909 0.043191817 -390.36984 0 791200 -390.36984 -390.36984 -0.0587689 -0.078514998 -0.01999234 -0.077799362 -390.36984 0 791300 -390.36984 -390.36984 -0.0011577279 -0.00075300653 -0.0020734507 -0.0006467266 -390.36984 0 791346 -390.36984 -390.36984 -0.00046201462 0.00039455718 -0.00031087637 -0.0014697247 -390.36984 0 Loop time of 0.66161 on 1 procs for 573 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369684653 -390.36983584 -390.36983584 Force two-norm initial, final = 0.167332 2.03047e-06 Force max component initial, final = 0.138763 1.75046e-06 Final line search alpha, max atom move = 1 1.75046e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55926 | 0.55926 | 0.55926 | 0.0 | 84.53 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 3.49 Comm | 0.019505 | 0.019505 | 0.019505 | 0.0 | 2.95 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.10 Other | | 0.05893 | | | 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: 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 = 46 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 : 791346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791346 -390.38152 -390.38152 -80.712552 -116.60572 28.138045 -153.66998 -390.38152 0 791400 -390.38302 -390.38302 17.888522 45.716666 11.310131 -3.3612325 -390.38302 0 791500 -390.38321 -390.38321 -2.224377 -2.9984306 -5.6070857 1.9323852 -390.38321 0 791600 -390.38321 -390.38321 0.78002826 1.4096603 -0.97590294 1.9063274 -390.38321 0 791700 -390.38321 -390.38321 -0.15737665 0.082299594 -0.046839324 -0.50759021 -390.38321 0 791800 -390.38321 -390.38321 -0.093549585 -0.11829751 -0.082154554 -0.080196696 -390.38321 0 791900 -390.38321 -390.38321 -0.007899941 -0.029143602 -0.063388861 0.06883264 -390.38321 0 792000 -390.38321 -390.38321 -0.0051892094 -0.0072763573 -0.013776711 0.0054854397 -390.38321 0 792100 -390.38321 -390.38321 0.010909263 -0.031100268 0.060804279 0.0030237767 -390.38321 0 792200 -390.38321 -390.38321 0.00086567201 0.0025897403 -0.00087796934 0.00088524501 -390.38321 0 792230 -390.38321 -390.38321 0.0040839253 0.0056852311 0.0021075876 0.0044589572 -390.38321 0 Loop time of 0.981725 on 1 procs for 884 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 = -390.381516979 -390.38321311 -390.38321311 Force two-norm initial, final = 0.242703 9.17116e-06 Force max component initial, final = 0.183052 6.76975e-06 Final line search alpha, max atom move = 1 6.76975e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82455 | 0.82455 | 0.82455 | 0.0 | 83.99 Neigh | 0.039484 | 0.039484 | 0.039484 | 0.0 | 4.02 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 2.87 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.11 Other | | 0.08828 | | | 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: 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 = 78 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 : 792230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792230 -390.40638 -390.40638 -179.24703 -178.74337 5.6742989 -364.67201 -390.40638 0 792300 -390.41103 -390.41103 -2.7014763 -3.7664434 -1.0507645 -3.287221 -390.41103 0 792400 -390.41127 -390.41127 0.64483052 -0.033327096 0.8182044 1.1496143 -390.41127 0 792500 -390.41128 -390.41128 0.98549281 0.28060977 1.5891565 1.0867122 -390.41128 0 792600 -390.41128 -390.41128 0.75726123 0.53947379 2.7302682 -0.99795828 -390.41128 0 792700 -390.41128 -390.41128 0.070159328 0.1240739 0.044954284 0.041449797 -390.41128 0 792800 -390.41128 -390.41128 0.0052801519 0.0073426162 0.00094229345 0.0075555459 -390.41128 0 792900 -390.41128 -390.41128 0.015503647 0.021310377 0.0057446993 0.019455864 -390.41128 0 792999 -390.41128 -390.41128 6.6276476e-07 7.4116519e-06 3.5225617e-05 -4.0648975e-05 -390.41128 0 Loop time of 0.851765 on 1 procs for 769 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 = -390.406382279 -390.411278236 -390.411278236 Force two-norm initial, final = 0.501252 1.15573e-07 Force max component initial, final = 0.43418 4.84019e-08 Final line search alpha, max atom move = 1 4.84019e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72108 | 0.72108 | 0.72108 | 0.0 | 84.66 Neigh | 0.028853 | 0.028853 | 0.028853 | 0.0 | 3.39 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 2.85 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.11 Other | | 0.07648 | | | 8.98 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: 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 = 58 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 : 792999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792999 -390.44246 -390.44246 -116.09071 -75.559597 -16.292497 -256.42005 -390.44246 0 793000 -390.44249 -390.44249 57.581837 80.948969 115.92513 -24.128593 -390.44249 0 793100 -390.44395 -390.44395 -2.5338943 -5.1873757 -4.6568868 2.2425797 -390.44395 0 793200 -390.44397 -390.44397 1.2404625 1.189857 1.5848393 0.9466912 -390.44397 0 793300 -390.44397 -390.44397 0.18950297 0.60248194 -0.65718738 0.62321434 -390.44397 0 793400 -390.44397 -390.44397 0.10008612 0.22797407 -0.14910508 0.22138936 -390.44397 0 793500 -390.44397 -390.44397 0.01108639 -0.014312489 0.049969119 -0.0023974588 -390.44397 0 793600 -390.44397 -390.44397 0.0051312438 -0.0093819429 0.019521209 0.0052544654 -390.44397 0 793700 -390.44397 -390.44397 0.0068523264 0.015490799 0.020140652 -0.015074472 -390.44397 0 793800 -390.44397 -390.44397 0.00025375331 0.00033750633 4.1847078e-05 0.00038190653 -390.44397 0 793900 -390.44397 -390.44397 4.9129191e-08 1.4833931e-07 3.7603332e-08 -3.8555073e-08 -390.44397 0 794000 -390.44397 -390.44397 -9.3887786e-09 -6.5438039e-09 -1.2106723e-08 -9.5158094e-09 -390.44397 0 794090 -390.44397 -390.44397 -2.2335147e-09 9.0914464e-11 -3.3604329e-09 -3.4310258e-09 -390.44397 0 Loop time of 1.19782 on 1 procs for 1091 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 = -390.442457699 -390.443971417 -390.443971417 Force two-norm initial, final = 0.331183 6.06655e-12 Force max component initial, final = 0.305083 4.08245e-12 Final line search alpha, max atom move = 1 4.08245e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 85.22 Neigh | 0.033786 | 0.033786 | 0.033786 | 0.0 | 2.82 Comm | 0.0338 | 0.0338 | 0.0338 | 0.0 | 2.82 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.11 Other | | 0.1079 | | | 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: 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 = 68 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 : 794090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794090 -390.4689 -390.4689 -52.391121 -11.129534 -22.767154 -123.27667 -390.4689 0 794100 -390.4691 -390.4691 103.26518 73.992167 78.562272 157.2411 -390.4691 0 794200 -390.4692 -390.4692 1.6767629 -0.21545892 3.4381977 1.8075499 -390.4692 0 794300 -390.4692 -390.4692 -0.14620137 -0.29974283 -0.081319896 -0.057541375 -390.4692 0 794400 -390.4692 -390.4692 -0.23076329 -0.20484171 -0.10839665 -0.3790515 -390.4692 0 794500 -390.4692 -390.4692 -0.069142647 -0.095118183 -0.12084159 0.0085318335 -390.4692 0 794600 -390.4692 -390.4692 -0.080715755 -0.095414026 -0.10065966 -0.046073574 -390.4692 0 794700 -390.4692 -390.4692 -0.024771257 -0.043040138 -0.055459489 0.024185857 -390.4692 0 794774 -390.4692 -390.4692 0.022317958 0.02202596 0.022147897 0.022780016 -390.4692 0 Loop time of 0.724759 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468898846 -390.469199242 -390.469199242 Force two-norm initial, final = 0.155582 4.63523e-05 Force max component initial, final = 0.146626 2.70957e-05 Final line search alpha, max atom move = 1 2.70957e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62435 | 0.62435 | 0.62435 | 0.0 | 86.15 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 1.57 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 2.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.11 Other | | 0.06773 | | | 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: 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 = 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 : 794774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794774 -390.48123 -390.48123 22.82042 69.446592 -12.400496 11.415162 -390.48123 0 794800 -390.48124 -390.48124 1.0078619 -0.20896943 0.13000334 3.1025517 -390.48124 0 794900 -390.48124 -390.48124 -0.1448055 -0.12001645 -0.18531667 -0.12908338 -390.48124 0 795000 -390.48124 -390.48124 0.093963476 0.029564509 0.15856321 0.093762714 -390.48124 0 795100 -390.48124 -390.48124 -0.037237683 -0.058169937 -0.072946844 0.01940373 -390.48124 0 795200 -390.48124 -390.48124 0.0048874682 -0.0040098708 0.01638141 0.0022908653 -390.48124 0 795300 -390.48124 -390.48124 0.00024570361 -0.00072089442 0.00056575284 0.00089225241 -390.48124 0 795400 -390.48124 -390.48124 0.00056509722 0.00076743315 0.00045640382 0.0004714547 -390.48124 0 795500 -390.48124 -390.48124 -4.6981666e-07 1.3234916e-06 -1.0334576e-05 7.6016347e-06 -390.48124 0 795600 -390.48124 -390.48124 -3.7576887e-08 4.5603041e-09 -8.4335533e-08 -3.2955432e-08 -390.48124 0 795700 -390.48124 -390.48124 9.3320192e-09 7.9071864e-09 1.4215207e-08 5.8736637e-09 -390.48124 0 795732 -390.48124 -390.48124 -8.4792891e-10 -2.7529617e-10 -8.2552494e-10 -1.4429656e-09 -390.48124 0 Loop time of 1.02737 on 1 procs for 958 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481234951 -390.481242489 -390.481242489 Force two-norm initial, final = 0.0851759 3.82507e-12 Force max component initial, final = 0.0825893 1.71611e-12 Final line search alpha, max atom move = 1 1.71611e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90301 | 0.90301 | 0.90301 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027696 | 0.027696 | 0.027696 | 0.0 | 2.70 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.11 Other | | 0.09533 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795732 -390.47902 -390.47902 41.212806 58.057631 -23.499341 89.080128 -390.47902 0 795800 -390.47918 -390.47918 -0.14320193 0.23985444 -0.61503376 -0.054426474 -390.47918 0 795900 -390.47919 -390.47919 -0.0033623642 -0.015760267 0.071167891 -0.065494716 -390.47919 0 796000 -390.47919 -390.47919 0.010857862 0.023382772 0.020224127 -0.011033311 -390.47919 0 796100 -390.47919 -390.47919 0.001337325 -0.0038714346 -0.002056924 0.0099403335 -390.47919 0 796200 -390.47919 -390.47919 1.7535129e-06 1.8765234e-06 2.4961494e-07 3.1344004e-06 -390.47919 0 796300 -390.47919 -390.47919 2.1469659e-07 2.3409861e-07 1.3234901e-07 2.7764213e-07 -390.47919 0 796400 -390.47919 -390.47919 9.5150434e-08 4.5684208e-08 2.3195705e-07 7.8100395e-09 -390.47919 0 796500 -390.47919 -390.47919 -2.5909374e-10 -4.4270014e-09 1.810127e-09 1.8395932e-09 -390.47919 0 796584 -390.47919 -390.47919 -1.7330958e-10 -1.1305328e-09 1.2951788e-10 4.8108624e-10 -390.47919 0 Loop time of 0.961055 on 1 procs for 852 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479022702 -390.479186903 -390.479186903 Force two-norm initial, final = 0.134159 3.00089e-12 Force max component initial, final = 0.105942 1.3446e-12 Final line search alpha, max atom move = 1 1.3446e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81848 | 0.81848 | 0.81848 | 0.0 | 85.16 Neigh | 0.01674 | 0.01674 | 0.01674 | 0.0 | 1.74 Comm | 0.027058 | 0.027058 | 0.027058 | 0.0 | 2.82 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.11 Other | | 0.09751 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 796584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796584 -390.4638 -390.4638 20.768484 17.343214 -64.709753 109.67199 -390.4638 0 796600 -390.46401 -390.46401 21.177326 -9.6234253 26.848083 46.307321 -390.46401 0 796700 -390.46405 -390.46405 0.02263047 -0.72992938 0.21500529 0.5828155 -390.46405 0 796800 -390.46405 -390.46405 -0.017059824 0.15310752 0.00047860465 -0.2047656 -390.46405 0 796839 -390.46405 -390.46405 -0.043845456 -0.04402519 -0.067108882 -0.020402296 -390.46405 0 Loop time of 0.278593 on 1 procs for 255 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463801555 -390.464048661 -390.464048661 Force two-norm initial, final = 0.159816 0.000118582 Force max component initial, final = 0.130444 7.98311e-05 Final line search alpha, max atom move = 1 7.98311e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22839 | 0.22839 | 0.22839 | 0.0 | 81.98 Neigh | 0.018 | 0.018 | 0.018 | 0.0 | 6.46 Comm | 0.0082612 | 0.0082612 | 0.0082612 | 0.0 | 2.97 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.10 Other | | 0.0236 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 796839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796839 -390.43565 -390.43565 39.564394 25.031776 -81.500105 175.16151 -390.43565 0 796900 -390.43624 -390.43624 3.1783088 6.2121136 0.51968539 2.8031275 -390.43624 0 797000 -390.43625 -390.43625 0.23343391 0.06175499 0.4053716 0.23317514 -390.43625 0 797100 -390.43625 -390.43625 0.54132526 0.28413562 0.83614058 0.50369956 -390.43625 0 797200 -390.43625 -390.43625 -0.3677067 0.61019635 -0.61805826 -1.0952582 -390.43625 0 797300 -390.43625 -390.43625 0.0048367839 0.02697404 -0.0048914725 -0.007572216 -390.43625 0 797400 -390.43625 -390.43625 0.009057565 0.026882969 -0.004946206 0.0052359315 -390.43625 0 797500 -390.43625 -390.43625 0.0041935245 0.0059604973 0.0029045487 0.0037155276 -390.43625 0 797535 -390.43625 -390.43625 -0.00027206188 -0.0027553139 0.0025376524 -0.00059852419 -390.43625 0 Loop time of 0.743257 on 1 procs for 696 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 = -390.435654518 -390.436252254 -390.436252254 Force two-norm initial, final = 0.243815 6.49374e-06 Force max component initial, final = 0.208349 3.27763e-06 Final line search alpha, max atom move = 1 3.27763e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63629 | 0.63629 | 0.63629 | 0.0 | 85.61 Neigh | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.39 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 2.82 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.12 Other | | 0.06724 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 36 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 : 797535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797535 -390.39596 -390.39596 72.883954 7.0994369 -70.963824 282.51625 -390.39596 0 797600 -390.39742 -390.39742 -9.8525858 -12.515013 -7.8607146 -9.18203 -390.39742 0 797700 -390.39745 -390.39745 0.83165384 0.53951824 1.280025 0.67541832 -390.39745 0 797800 -390.39745 -390.39745 0.71112713 -0.092922454 1.5177936 0.70851027 -390.39745 0 797900 -390.39745 -390.39745 -0.011323209 0.011390923 -0.1050121 0.05965155 -390.39745 0 798000 -390.39745 -390.39745 0.0010631882 -0.0053617375 0.0032124607 0.0053388414 -390.39745 0 798100 -390.39745 -390.39745 0.010248958 0.0062473022 0.012393919 0.012105653 -390.39745 0 798200 -390.39745 -390.39745 9.9958102e-06 0.00087873297 -0.00057562323 -0.00027312231 -390.39745 0 798300 -390.39745 -390.39745 1.3740855e-05 -8.3789257e-05 4.480463e-05 8.0207192e-05 -390.39745 0 798400 -390.39745 -390.39745 -1.8025168e-09 -8.2611546e-09 -3.8506089e-08 4.1359693e-08 -390.39745 0 798500 -390.39745 -390.39745 1.9245692e-10 3.7874006e-09 -8.5873269e-09 5.377297e-09 -390.39745 0 798529 -390.39745 -390.39745 1.441596e-09 -5.7561146e-10 3.4358544e-09 1.4645449e-09 -390.39745 0 Loop time of 1.25509 on 1 procs for 994 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39595603 -390.39744996 -390.39744996 Force two-norm initial, final = 0.367074 5.81097e-12 Force max component initial, final = 0.336074 4.08824e-12 Final line search alpha, max atom move = 1 4.08824e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 87.14 Neigh | 0.026829 | 0.026829 | 0.026829 | 0.0 | 2.14 Comm | 0.041099 | 0.041099 | 0.041099 | 0.0 | 3.27 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.09 Other | | 0.09217 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 54 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 : 798529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798529 -390.34923 -390.34923 129.90627 -13.6591 -27.911842 431.28974 -390.34923 0 798600 -390.35268 -390.35268 -10.415763 -7.4724818 -8.7840552 -14.990753 -390.35268 0 798700 -390.35273 -390.35273 -0.13472062 -2.2626385 2.2326021 -0.37412548 -390.35273 0 798800 -390.35274 -390.35274 0.23928792 0.1205642 0.50654618 0.09075337 -390.35274 0 798900 -390.35274 -390.35274 0.64715081 0.61185185 0.56088896 0.76871163 -390.35274 0 799000 -390.35274 -390.35274 -0.51059839 -0.65387817 -0.26814571 -0.60977128 -390.35274 0 799100 -390.35274 -390.35274 -0.031298633 -0.071719682 -0.059177072 0.037000855 -390.35274 0 799200 -390.35274 -390.35274 -0.069830985 0.0086611827 -0.087206163 -0.13094798 -390.35274 0 799300 -390.35274 -390.35274 -0.022888302 -0.036293241 -0.021082647 -0.011289017 -390.35274 0 799400 -390.35274 -390.35274 0.027516528 0.029132451 0.031673528 0.021743606 -390.35274 0 799500 -390.35274 -390.35274 1.2083927e-05 -5.0027982e-05 0.00026091167 -0.00017463191 -390.35274 0 799600 -390.35274 -390.35274 1.9880459e-07 -1.4308065e-06 -2.7532505e-06 4.7804708e-06 -390.35274 0 799700 -390.35274 -390.35274 -1.2486642e-07 -1.7959289e-07 -1.2664007e-07 -6.8366312e-08 -390.35274 0 799800 -390.35274 -390.35274 -1.0836332e-09 1.0793658e-09 -7.3239183e-10 -3.5978736e-09 -390.35274 0 799900 -390.35274 -390.35274 1.523253e-09 1.2691424e-09 1.0559543e-09 2.2446624e-09 -390.35274 0 799916 -390.35274 -390.35274 -2.3766e-09 -3.6822054e-09 -2.1040123e-09 -1.3435823e-09 -390.35274 0 Loop time of 1.43057 on 1 procs for 1387 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349233382 -390.352736277 -390.352736277 Force two-norm initial, final = 0.544897 5.41851e-12 Force max component initial, final = 0.513132 4.38291e-12 Final line search alpha, max atom move = 1 4.38291e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2506 | 1.2506 | 1.2506 | 0.0 | 87.42 Neigh | 0.029902 | 0.029902 | 0.029902 | 0.0 | 2.09 Comm | 0.034703 | 0.034703 | 0.034703 | 0.0 | 2.43 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.09 Other | | 0.1137 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 799916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799916 -390.30394 -390.30394 215.06973 25.048975 32.135726 588.0245 -390.30394 0 800000 -390.31072 -390.31072 12.845037 45.807809 13.303071 -20.575768 -390.31072 0 800100 -390.3108 -390.3108 -0.058083587 3.8492176 -3.0975379 -0.92593047 -390.3108 0 800200 -390.31081 -390.31081 0.13503298 0.48760844 -0.089787196 0.0072776882 -390.31081 0 800300 -390.31081 -390.31081 0.011269518 -0.010390553 0.070986917 -0.02678781 -390.31081 0 800400 -390.31081 -390.31081 -0.0042320055 0.0033796086 -0.0028572842 -0.013218341 -390.31081 0 800500 -390.31081 -390.31081 0.0013147469 0.00019026469 -0.0035523232 0.0073062993 -390.31081 0 800600 -390.31081 -390.31081 0.00036792357 0.0010282902 0.0006747199 -0.00059923939 -390.31081 0 800612 -390.31081 -390.31081 0.00014139377 -0.0009376991 0.00010715729 0.0012547231 -390.31081 0 Loop time of 0.698784 on 1 procs for 696 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303935771 -390.310806527 -390.310806527 Force two-norm initial, final = 0.740953 2.09315e-06 Force max component initial, final = 0.699814 1.4931e-06 Final line search alpha, max atom move = 1 1.4931e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56423 | 0.56423 | 0.56423 | 0.0 | 80.74 Neigh | 0.047794 | 0.047794 | 0.047794 | 0.0 | 6.84 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.84 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.10 Other | | 0.06608 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800612 -390.27109 -390.27109 248.7003 120.13073 61.120096 564.85008 -390.27109 0 800700 -390.277 -390.277 11.019726 -12.369534 35.191159 10.237552 -390.277 0 800800 -390.27707 -390.27707 2.7176037 3.4817769 2.3397928 2.3312416 -390.27707 0 800900 -390.27707 -390.27707 -0.01834977 -0.025738458 -0.04633596 0.017025107 -390.27707 0 801000 -390.27707 -390.27707 0.0010647231 -0.036246076 0.00037834221 0.039061903 -390.27707 0 801100 -390.27707 -390.27707 0.058213972 0.098012503 0.078363434 -0.0017340196 -390.27707 0 801200 -390.27707 -390.27707 0.00088687069 0.00013165105 0.0028165801 -0.00028761904 -390.27707 0 801300 -390.27707 -390.27707 0.0022589467 0.0015023735 0.0016838678 0.0035905987 -390.27707 0 801400 -390.27707 -390.27707 -3.3295062e-06 -3.4434164e-06 -3.7351945e-06 -2.8099078e-06 -390.27707 0 801500 -390.27707 -390.27707 4.0627831e-10 1.6925476e-09 -3.3605393e-09 2.8868266e-09 -390.27707 0 801545 -390.27707 -390.27707 6.6943582e-09 1.1847583e-08 4.9189594e-09 3.3165319e-09 -390.27707 0 Loop time of 0.917797 on 1 procs for 933 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271090634 -390.277070182 -390.277070182 Force two-norm initial, final = 0.730526 1.61083e-11 Force max component initial, final = 0.672575 1.41146e-11 Final line search alpha, max atom move = 1 1.41146e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79071 | 0.79071 | 0.79071 | 0.0 | 86.15 Neigh | 0.032373 | 0.032373 | 0.032373 | 0.0 | 3.53 Comm | 0.024033 | 0.024033 | 0.024033 | 0.0 | 2.62 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.06962 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 801545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801545 -390.26367 -390.26367 130.207 14.87136 116.21823 259.5314 -390.26367 0 801600 -390.26434 -390.26434 -2.2734748 3.4790633 -6.0899285 -4.2095592 -390.26434 0 801700 -390.26437 -390.26437 -0.56671433 -0.28695042 -0.8420727 -0.57111986 -390.26437 0 801800 -390.26437 -390.26437 -0.58122407 -0.74561947 -1.1723599 0.17430717 -390.26437 0 801900 -390.26437 -390.26437 -0.33488892 -0.43338351 -0.25909736 -0.31218589 -390.26437 0 802000 -390.26437 -390.26437 0.017695837 0.0061301057 0.019780527 0.027176878 -390.26437 0 802100 -390.26437 -390.26437 0.041034 0.10377676 0.0070805561 0.012244685 -390.26437 0 802200 -390.26437 -390.26437 0.023112925 0.028814472 0.047871328 -0.0073470239 -390.26437 0 802274 -390.26437 -390.26437 -0.002200902 -0.0022869959 -0.0011677708 -0.0031479394 -390.26437 0 Loop time of 0.772177 on 1 procs for 729 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.26366843 -390.264374405 -390.264374405 Force two-norm initial, final = 0.345967 7.05029e-06 Force max component initial, final = 0.309172 3.75012e-06 Final line search alpha, max atom move = 1 3.75012e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67604 | 0.67604 | 0.67604 | 0.0 | 87.55 Neigh | 0.022577 | 0.022577 | 0.022577 | 0.0 | 2.92 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.40 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.05419 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 62 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 : 802274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802274 -390.22402 -390.22402 158.18063 95.337119 37.935838 341.26895 -390.22402 0 802300 -390.22647 -390.22647 -46.179884 -92.556492 -29.144512 -16.838647 -390.22647 0 802400 -390.22659 -390.22659 -8.1438776 -13.269607 -5.1141937 -6.0478326 -390.22659 0 802500 -390.22659 -390.22659 -0.21860192 0.88615279 -1.6172544 0.075295822 -390.22659 0 802600 -390.22659 -390.22659 0.020496502 -0.042590923 0.26934599 -0.16526556 -390.22659 0 802700 -390.22659 -390.22659 0.00126474 0.0044356764 -0.000986558 0.00034510146 -390.22659 0 802800 -390.22659 -390.22659 0.007460508 0.0024617452 0.0068719644 0.013047814 -390.22659 0 802900 -390.22659 -390.22659 0.0015171459 0.00029392291 0.0031104967 0.0011470181 -390.22659 0 803000 -390.22659 -390.22659 -3.0947361e-06 5.1657952e-06 -3.2084523e-05 1.763452e-05 -390.22659 0 803100 -390.22659 -390.22659 -1.0622128e-08 6.9502659e-07 -4.2085258e-07 -3.060404e-07 -390.22659 0 803200 -390.22659 -390.22659 4.5268692e-10 3.5589988e-09 1.4043618e-10 -2.3413742e-09 -390.22659 0 803300 -390.22659 -390.22659 4.934045e-09 4.2833134e-09 4.1286838e-09 6.3901377e-09 -390.22659 0 803333 -390.22659 -390.22659 7.5383046e-10 -3.5033633e-10 -3.2494921e-10 2.9367769e-09 -390.22659 0 Loop time of 1.12437 on 1 procs for 1059 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.224017884 -390.22659178 -390.22659178 Force two-norm initial, final = 0.454826 3.81116e-12 Force max component initial, final = 0.406631 3.49944e-12 Final line search alpha, max atom move = 1 3.49944e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96313 | 0.96313 | 0.96313 | 0.0 | 85.66 Neigh | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.22 Comm | 0.026986 | 0.026986 | 0.026986 | 0.0 | 2.40 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.10 Other | | 0.09675 | | | 8.61 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 62 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 : 803333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803333 -390.18202 -390.18202 194.57001 124.76358 51.053142 407.8933 -390.18202 0 803400 -390.1851 -390.1851 13.505344 7.7235522 17.086777 15.705703 -390.1851 0 803500 -390.18518 -390.18518 -1.2211378 -1.3376898 -1.4455762 -0.88014727 -390.18518 0 803600 -390.18519 -390.18519 -0.021014548 0.17411093 -0.031095465 -0.20605911 -390.18519 0 803700 -390.18519 -390.18519 0.0098038897 0.2043982 -0.29551929 0.12053275 -390.18519 0 803800 -390.18519 -390.18519 0.075462153 0.077169352 0.015803473 0.13341363 -390.18519 0 803900 -390.18519 -390.18519 0.0023763345 -0.010864711 0.0098920292 0.0081016851 -390.18519 0 804000 -390.18519 -390.18519 -0.0025986149 -0.010780792 -0.0051387937 0.0081237413 -390.18519 0 804100 -390.18519 -390.18519 -0.01615311 -0.0063481691 -0.01820077 -0.023910392 -390.18519 0 804198 -390.18519 -390.18519 0.00053587412 0.0005227702 0.00059169482 0.00049315733 -390.18519 0 Loop time of 0.854195 on 1 procs for 865 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.182023141 -390.185186997 -390.185186997 Force two-norm initial, final = 0.540356 1.25181e-06 Force max component initial, final = 0.486152 7.05415e-07 Final line search alpha, max atom move = 1 7.05415e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.705 | 0.705 | 0.705 | 0.0 | 82.53 Neigh | 0.059541 | 0.059541 | 0.059541 | 0.0 | 6.97 Comm | 0.0232 | 0.0232 | 0.0232 | 0.0 | 2.72 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.06542 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 100 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 : 804198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804198 -390.14039 -390.14039 235.67864 151.67527 59.51228 495.84836 -390.14039 0 804200 -390.14058 -390.14058 -23.401858 6.4252977 26.573376 -103.20425 -390.14058 0 804300 -390.1446 -390.1446 0.24987529 -6.1184592 -11.15317 18.021256 -390.1446 0 804400 -390.14461 -390.14461 0.70199397 0.23800513 1.0844759 0.78350082 -390.14461 0 804500 -390.14461 -390.14461 0.26921455 0.1019533 0.47163217 0.23405817 -390.14461 0 804600 -390.14461 -390.14461 0.14214537 0.0099827417 0.08426709 0.33218629 -390.14461 0 804700 -390.14461 -390.14461 0.3175098 0.17202223 0.34322053 0.43728662 -390.14461 0 804800 -390.14461 -390.14461 0.12373997 0.27503488 0.10555108 -0.0093660536 -390.14461 0 804900 -390.14461 -390.14461 0.1296788 0.065181474 0.16003309 0.16382184 -390.14461 0 805000 -390.14461 -390.14461 -0.1940992 -0.12099824 -0.18284314 -0.27845622 -390.14461 0 805100 -390.14461 -390.14461 0.0049225551 -0.029237437 0.029662333 0.01434277 -390.14461 0 805200 -390.14461 -390.14461 2.5987317e-05 -0.00014416583 0.00029131679 -6.9189007e-05 -390.14461 0 805300 -390.14461 -390.14461 -3.4564484e-06 -3.3327506e-05 -2.7332094e-05 5.0290255e-05 -390.14461 0 805400 -390.14461 -390.14461 2.8941259e-09 -1.0380821e-08 3.1580657e-08 -1.2517458e-08 -390.14461 0 805500 -390.14461 -390.14461 4.7530966e-09 2.3919812e-08 -7.9999789e-09 -1.6605431e-09 -390.14461 0 805565 -390.14461 -390.14461 2.2992015e-09 3.3867632e-09 3.0685046e-09 4.4233672e-10 -390.14461 0 Loop time of 1.25939 on 1 procs for 1367 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.14038997 -390.144613036 -390.144613036 Force two-norm initial, final = 0.648676 6.90516e-12 Force max component initial, final = 0.59119 4.03971e-12 Final line search alpha, max atom move = 1 4.03971e-12 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 86.73 Neigh | 0.029921 | 0.029921 | 0.029921 | 0.0 | 2.38 Comm | 0.033688 | 0.033688 | 0.033688 | 0.0 | 2.67 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.11 Other | | 0.102 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 70 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 : 805565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805565 -390.10635 -390.10635 263.23809 181.92154 54.291312 553.50141 -390.10635 0 805600 -390.11107 -390.11107 15.376089 61.327466 -41.320409 26.121208 -390.11107 0 805700 -390.11145 -390.11145 -0.79187353 -0.95563815 -0.86812248 -0.55185996 -390.11145 0 805800 -390.11145 -390.11145 -0.094760595 -0.57097362 -0.47199803 0.75868987 -390.11145 0 805900 -390.11145 -390.11145 0.206892 0.040389848 0.39634425 0.1839419 -390.11145 0 806000 -390.11145 -390.11145 0.15945806 0.35937025 0.016762668 0.10224126 -390.11145 0 806100 -390.11145 -390.11145 0.0046200828 0.0041390816 0.0033575315 0.0063636353 -390.11145 0 806105 -390.11145 -390.11145 -0.0060878335 -0.0070502286 -0.0053699436 -0.0058433282 -390.11145 0 Loop time of 0.544831 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.106349128 -390.111451363 -390.111451363 Force two-norm initial, final = 0.720953 1.8916e-05 Force max component initial, final = 0.660236 8.41385e-06 Final line search alpha, max atom move = 1 8.41385e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 83.12 Neigh | 0.032276 | 0.032276 | 0.032276 | 0.0 | 5.92 Comm | 0.015559 | 0.015559 | 0.015559 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04345 | | | 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: 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 = 75 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 : 806105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806105 -390.08544 -390.08544 256.73599 206.02042 34.486934 529.70061 -390.08544 0 806200 -390.09007 -390.09007 -3.0118386 -2.1098768 -4.5223634 -2.4032755 -390.09007 0 806300 -390.09015 -390.09015 1.9328054 0.57412648 -0.62422999 5.8485196 -390.09015 0 806400 -390.09015 -390.09015 1.6950918 1.6557239 2.8171163 0.61243509 -390.09015 0 806500 -390.09015 -390.09015 -0.27874383 -0.21524821 -0.011957942 -0.60902532 -390.09015 0 806600 -390.09015 -390.09015 -0.060440465 -0.18490575 0.16225407 -0.15866971 -390.09015 0 806700 -390.09015 -390.09015 -0.0037747341 -0.0011042918 0.0022410922 -0.012461003 -390.09015 0 806800 -390.09015 -390.09015 -0.0016247814 0.0053682496 -0.0087451093 -0.0014974845 -390.09015 0 806900 -390.09015 -390.09015 0.0003335878 0.0015626821 0.00014074248 -0.00070266122 -390.09015 0 806905 -390.09015 -390.09015 -3.9495588e-05 -0.00021989015 0.0001339397 -3.2536306e-05 -390.09015 0 Loop time of 0.736223 on 1 procs for 800 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 = -390.085436439 -390.090151064 -390.090151064 Force two-norm initial, final = 0.697628 7.46807e-07 Force max component initial, final = 0.632217 2.62563e-07 Final line search alpha, max atom move = 1 2.62563e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62693 | 0.62693 | 0.62693 | 0.0 | 85.16 Neigh | 0.027761 | 0.027761 | 0.027761 | 0.0 | 3.77 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 2.79 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.06001 | | | 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: 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 = 64 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 : 806905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806905 -390.07695 -390.07695 211.77421 203.68965 9.6229073 422.01006 -390.07695 0 807000 -390.07981 -390.07981 -28.748917 -45.373727 -13.513554 -27.359468 -390.07981 0 807100 -390.07987 -390.07987 -1.5432608 -2.0394874 -1.5709603 -1.0193348 -390.07987 0 807200 -390.07988 -390.07988 -1.7876572 -2.5671953 -0.36914269 -2.4266336 -390.07988 0 807300 -390.07988 -390.07988 -0.097217803 -0.39423186 0.2272375 -0.12465906 -390.07988 0 807400 -390.07988 -390.07988 -0.050198631 -0.043583391 -0.043969081 -0.063043419 -390.07988 0 807500 -390.07988 -390.07988 -0.0023275248 0.0085602296 -0.0035373597 -0.012005444 -390.07988 0 807600 -390.07988 -390.07988 -0.0091083168 -0.0159649 -0.012358313 0.00099826291 -390.07988 0 807700 -390.07988 -390.07988 6.8270416e-05 -0.00036484662 -8.4261863e-05 0.00065391974 -390.07988 0 807800 -390.07988 -390.07988 1.0462245e-06 -2.2222025e-06 -5.0850145e-06 1.0445891e-05 -390.07988 0 807900 -390.07988 -390.07988 1.0568823e-08 -3.0655453e-09 7.8816895e-09 2.6890324e-08 -390.07988 0 808000 -390.07988 -390.07988 -7.1836662e-10 -1.0093852e-09 7.955788e-10 -1.9412934e-09 -390.07988 0 808100 -390.07988 -390.07988 5.7197271e-10 1.6687832e-09 -1.2197817e-10 1.6911308e-10 -390.07988 0 808200 -390.07988 -390.07988 2.6341925e-10 -7.7084917e-10 7.5655038e-10 8.0455655e-10 -390.07988 0 808254 -390.07988 -390.07988 3.5431494e-09 5.508477e-09 3.848153e-09 1.2728182e-09 -390.07988 0 Loop time of 1.23838 on 1 procs for 1349 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 = -390.076947476 -390.079875298 -390.079875298 Force two-norm initial, final = 0.57178 8.19656e-12 Force max component initial, final = 0.503995 6.58065e-12 Final line search alpha, max atom move = 1 6.58065e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 85.87 Neigh | 0.036649 | 0.036649 | 0.036649 | 0.0 | 2.96 Comm | 0.034523 | 0.034523 | 0.034523 | 0.0 | 2.79 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.11 Other | | 0.1022 | | | 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: 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 = 89 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 : 808254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808254 -390.07525 -390.07525 130.30324 154.12173 -13.249461 250.03745 -390.07525 0 808300 -390.07616 -390.07616 3.8158423 15.170447 1.4099518 -5.1328716 -390.07616 0 808400 -390.07624 -390.07624 2.5930022 2.9708078 -3.00988 7.8180787 -390.07624 0 808500 -390.07624 -390.07624 -0.011557336 -0.15907664 -0.7050983 0.82950294 -390.07624 0 808600 -390.07624 -390.07624 0.00077289025 0.076592896 -0.062687172 -0.011587053 -390.07624 0 808700 -390.07624 -390.07624 0.0092517322 0.0039825885 0.008239938 0.01553267 -390.07624 0 808800 -390.07624 -390.07624 0.0018820072 0.0015595167 0.001821057 0.0022654479 -390.07624 0 808900 -390.07624 -390.07624 7.6404401e-05 9.6629704e-05 8.7954679e-05 4.4628821e-05 -390.07624 0 809000 -390.07624 -390.07624 1.3720899e-06 1.3223329e-06 1.330197e-06 1.4637399e-06 -390.07624 0 809100 -390.07624 -390.07624 7.871114e-09 -3.1301261e-09 -1.7881004e-08 4.4624472e-08 -390.07624 0 809200 -390.07624 -390.07624 3.8011367e-09 6.0095699e-09 -4.3354253e-09 9.7292655e-09 -390.07624 0 809206 -390.07624 -390.07624 -3.974762e-10 -1.5181901e-09 2.3898016e-09 -2.0640402e-09 -390.07624 0 Loop time of 0.938969 on 1 procs for 952 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075250521 -390.076239675 -390.076239675 Force two-norm initial, final = 0.357328 5.84663e-12 Force max component initial, final = 0.298764 2.85669e-12 Final line search alpha, max atom move = 1 2.85669e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80053 | 0.80053 | 0.80053 | 0.0 | 85.26 Neigh | 0.02432 | 0.02432 | 0.02432 | 0.0 | 2.59 Comm | 0.023594 | 0.023594 | 0.023594 | 0.0 | 2.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.08945 | | | 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: 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 = 62 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 : 809206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809206 -390.07561 -390.07561 34.60435 71.106214 -35.619017 68.325853 -390.07561 0 809300 -390.07567 -390.07567 0.49969964 0.49512398 0.49609081 0.50788411 -390.07567 0 809400 -390.07567 -390.07567 0.0019732485 -0.1036922 0.11441704 -0.0048050917 -390.07567 0 809500 -390.07567 -390.07567 0.00030888499 0.0009577088 -0.00018241067 0.00015135684 -390.07567 0 809600 -390.07567 -390.07567 -0.0017426135 -0.0023833287 -0.0019259734 -0.00091853844 -390.07567 0 809700 -390.07567 -390.07567 -1.8123587e-05 -1.9888146e-05 -1.729979e-05 -1.7182826e-05 -390.07567 0 809800 -390.07567 -390.07567 -6.2014697e-09 2.9644172e-09 -4.6720564e-09 -1.689677e-08 -390.07567 0 809890 -390.07567 -390.07567 1.0267084e-08 6.0116479e-09 1.3802866e-08 1.0986737e-08 -390.07567 0 Loop time of 0.650702 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075613992 -390.075668248 -390.075668248 Force two-norm initial, final = 0.125934 2.23825e-11 Force max component initial, final = 0.0849885 1.65002e-11 Final line search alpha, max atom move = 1 1.65002e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56512 | 0.56512 | 0.56512 | 0.0 | 86.85 Neigh | 0.012518 | 0.012518 | 0.012518 | 0.0 | 1.92 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 2.72 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.10 Other | | 0.05457 | | | 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 809890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809890 -390.07704 -390.07704 -65.34554 -24.760308 -57.301205 -113.97511 -390.07704 0 809900 -390.07723 -390.07723 -13.040982 -58.619652 -1.7874448 21.284151 -390.07723 0 810000 -390.07736 -390.07736 2.3308472 -1.37376 4.4817914 3.8845103 -390.07736 0 810100 -390.07736 -390.07736 1.4741541 0.14663283 2.4771407 1.7986888 -390.07736 0 810200 -390.07736 -390.07736 1.4371122 2.2181308 2.2934685 -0.2002628 -390.07736 0 810300 -390.07736 -390.07736 0.010794614 0.44247466 0.044779172 -0.45486999 -390.07736 0 810400 -390.07736 -390.07736 0.087417761 0.061864227 0.095073114 0.10531594 -390.07736 0 810487 -390.07736 -390.07736 -0.0064415576 -0.012944205 -0.0011027315 -0.0052777367 -390.07736 0 Loop time of 0.566563 on 1 procs for 597 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077041017 -390.077362951 -390.077362951 Force two-norm initial, final = 0.160375 1.68957e-05 Force max component initial, final = 0.136237 1.54698e-05 Final line search alpha, max atom move = 1 1.54698e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49013 | 0.49013 | 0.49013 | 0.0 | 86.51 Neigh | 0.012831 | 0.012831 | 0.012831 | 0.0 | 2.26 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 2.73 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.04738 | | | 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 28 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 : 810487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810487 -390.08194 -390.08194 -153.14637 -96.388435 -72.260283 -290.7904 -390.08194 0 810500 -390.08319 -390.08319 -16.727102 -16.421005 -9.6998873 -24.060413 -390.08319 0 810600 -390.08372 -390.08372 1.0302412 0.57931165 3.6544314 -1.1430196 -390.08372 0 810700 -390.08373 -390.08373 0.56768669 1.0224183 0.33762334 0.34301842 -390.08373 0 810800 -390.08373 -390.08373 0.7811864 0.80393139 0.44383661 1.0957912 -390.08373 0 810900 -390.08373 -390.08373 0.0018820606 0.0065196369 -0.0070872119 0.0062137568 -390.08373 0 811000 -390.08373 -390.08373 -0.021893401 -0.028030078 -0.10669713 0.069047007 -390.08373 0 811100 -390.08373 -390.08373 -0.022017656 -0.0020097465 -0.022741406 -0.041301816 -390.08373 0 811200 -390.08373 -390.08373 -0.0012587263 0.0014918319 -0.0024791278 -0.0027888828 -390.08373 0 811300 -390.08373 -390.08373 -1.4971695e-05 -4.6169273e-06 -2.1909066e-05 -1.8389092e-05 -390.08373 0 811400 -390.08373 -390.08373 2.7694859e-07 5.5530259e-07 1.8004052e-07 9.5502653e-08 -390.08373 0 811500 -390.08373 -390.08373 -8.5661337e-09 -1.4521816e-08 -9.2837446e-09 -1.8928407e-09 -390.08373 0 811570 -390.08373 -390.08373 -3.2896294e-09 3.9928471e-09 -6.5030942e-09 -7.358641e-09 -390.08373 0 Loop time of 0.981723 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.081943759 -390.083726825 -390.083726825 Force two-norm initial, final = 0.386369 1.39254e-11 Force max component initial, final = 0.347529 8.79381e-12 Final line search alpha, max atom move = 1 8.79381e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84581 | 0.84581 | 0.84581 | 0.0 | 86.16 Neigh | 0.027595 | 0.027595 | 0.027595 | 0.0 | 2.81 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.74 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.11 Other | | 0.08019 | | | 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: 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 = 70 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 : 811570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811570 -390.09555 -390.09555 -224.73907 -143.44985 -85.521506 -445.24584 -390.09555 0 811600 -390.09891 -390.09891 -8.4054241 -13.023889 -4.2872159 -7.9051679 -390.09891 0 811700 -390.0995 -390.0995 -0.010684378 1.3809401 0.67481528 -2.0878085 -390.0995 0 811800 -390.0995 -390.0995 1.9428456 2.9017801 0.4684827 2.4582741 -390.0995 0 811900 -390.0995 -390.0995 0.24935804 0.1019622 0.32813065 0.31798127 -390.0995 0 812000 -390.0995 -390.0995 0.10901493 0.19087341 0.2204615 -0.084290116 -390.0995 0 812100 -390.0995 -390.0995 0.16480324 0.3173615 -0.11465877 0.291707 -390.0995 0 812200 -390.0995 -390.0995 0.11885752 0.020556541 0.22486969 0.11114633 -390.0995 0 812300 -390.0995 -390.0995 -0.25773206 -0.61492966 0.090502447 -0.24876898 -390.0995 0 812400 -390.0995 -390.0995 -0.10295639 -0.10979996 -0.096021803 -0.1030474 -390.0995 0 812500 -390.0995 -390.0995 -0.093258559 -0.12814214 -0.057534656 -0.094098878 -390.0995 0 812600 -390.0995 -390.0995 -0.068447299 -0.068317395 -0.11454192 -0.02248258 -390.0995 0 812700 -390.0995 -390.0995 0.051948118 0.067562689 0.072080759 0.016200905 -390.0995 0 812800 -390.0995 -390.0995 -0.00090301912 2.7245637e-07 -0.00094647891 -0.0017628509 -390.0995 0 812900 -390.0995 -390.0995 3.025164e-06 1.613046e-06 -4.5606528e-06 1.2023099e-05 -390.0995 0 813000 -390.0995 -390.0995 5.7004854e-07 1.620481e-05 -5.5040454e-06 -8.9906185e-06 -390.0995 0 813003 -390.0995 -390.0995 -1.1078344e-07 -8.6183855e-08 -2.8084092e-07 3.467447e-08 -390.0995 0 Loop time of 1.32546 on 1 procs for 1433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.095546049 -390.099501247 -390.099501247 Force two-norm initial, final = 0.583198 3.29878e-09 Force max component initial, final = 0.531907 9.12154e-10 Final line search alpha, max atom move = 1 9.12154e-10 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1483 | 1.1483 | 1.1483 | 0.0 | 86.63 Neigh | 0.030915 | 0.030915 | 0.030915 | 0.0 | 2.33 Comm | 0.037032 | 0.037032 | 0.037032 | 0.0 | 2.79 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.11 Other | | 0.1076 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 813003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813003 -390.12292 -390.12292 -274.3277 -171.89265 -98.462179 -552.62827 -390.12292 0 813100 -390.12836 -390.12836 -7.4753493 -7.607697 8.3739994 -23.19235 -390.12836 0 813200 -390.12844 -390.12844 0.12870257 0.013494542 0.23664663 0.13596654 -390.12844 0 813300 -390.12844 -390.12844 0.093981051 -0.0083790609 0.57496283 -0.28464062 -390.12844 0 813400 -390.12844 -390.12844 0.014109555 0.0047953064 0.024407158 0.0131262 -390.12844 0 813500 -390.12844 -390.12844 0.0027796232 0.011011679 -0.0044909239 0.001818115 -390.12844 0 813600 -390.12844 -390.12844 0.0076691867 0.0062004019 0.005974955 0.010832203 -390.12844 0 813700 -390.12844 -390.12844 0.0012161432 0.0014202219 0.00087218924 0.0013560186 -390.12844 0 813800 -390.12844 -390.12844 2.1775625e-06 8.4122606e-06 -2.4176109e-07 -1.637812e-06 -390.12844 0 813863 -390.12844 -390.12844 -3.885007e-09 -1.1351277e-08 -1.760778e-08 1.7304035e-08 -390.12844 0 Loop time of 0.828621 on 1 procs for 860 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 = -390.122923007 -390.128442261 -390.128442261 Force two-norm initial, final = 0.720211 8.77373e-11 Force max component initial, final = 0.659805 2.10094e-11 Final line search alpha, max atom move = 0.5 1.05047e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69643 | 0.69643 | 0.69643 | 0.0 | 84.05 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 5.10 Comm | 0.024246 | 0.024246 | 0.024246 | 0.0 | 2.93 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Other | | 0.06462 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 93 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 : 813863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813863 -390.16443 -390.16443 -297.68753 -184.83959 -107.28265 -600.94034 -390.16443 0 813900 -390.16959 -390.16959 77.279049 144.9565 34.407301 52.473346 -390.16959 0 814000 -390.17006 -390.17006 -2.8610306 -1.8905313 -3.4575208 -3.2350396 -390.17006 0 814100 -390.17008 -390.17008 -0.30950144 0.081960212 -0.51146115 -0.49900338 -390.17008 0 814200 -390.17008 -390.17008 -0.68607459 -0.16086832 -1.1823259 -0.71502952 -390.17008 0 814300 -390.17008 -390.17008 0.17312919 0.12096605 0.05741053 0.34101099 -390.17008 0 814400 -390.17008 -390.17008 0.047996809 0.032786462 0.084175765 0.0270282 -390.17008 0 814500 -390.17008 -390.17008 0.049632801 0.069659629 0.08202702 -0.002788247 -390.17008 0 814600 -390.17008 -390.17008 -0.0097398202 -0.045954013 0.0037250909 0.013009462 -390.17008 0 814700 -390.17008 -390.17008 9.0140493e-05 0.00018773076 0.00021147601 -0.00012878529 -390.17008 0 814800 -390.17008 -390.17008 2.5803863e-05 -4.7371646e-06 -6.9486914e-06 8.9097444e-05 -390.17008 0 814900 -390.17008 -390.17008 2.0155991e-06 1.821065e-05 3.2230567e-05 -4.4394419e-05 -390.17008 0 815000 -390.17008 -390.17008 -2.0558169e-08 -2.0908822e-08 -2.5695588e-08 -1.5070098e-08 -390.17008 0 815100 -390.17008 -390.17008 6.1471177e-09 6.4429048e-09 5.6923579e-09 6.3060903e-09 -390.17008 0 815140 -390.17008 -390.17008 3.1950559e-11 1.9929322e-09 -1.0575752e-09 -8.3950531e-10 -390.17008 0 Loop time of 1.21486 on 1 procs for 1277 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 = -390.164434487 -390.170080502 -390.170080502 Force two-norm initial, final = 0.782587 4.37778e-12 Force max component initial, final = 0.717028 2.37667e-12 Final line search alpha, max atom move = 1 2.37667e-12 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 85.06 Neigh | 0.047719 | 0.047719 | 0.047719 | 0.0 | 3.93 Comm | 0.034905 | 0.034905 | 0.034905 | 0.0 | 2.87 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.11 Other | | 0.09726 | | | 8.01 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 106 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 : 815140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815140 -390.21532 -390.21532 -292.91931 -180.04126 -104.79826 -593.91842 -390.21532 0 815200 -390.21997 -390.21997 -12.540761 -12.117495 -4.8724198 -20.632369 -390.21997 0 815300 -390.22014 -390.22014 -0.84092689 -1.4325727 -0.66350515 -0.42670286 -390.22014 0 815400 -390.22014 -390.22014 0.063367467 -0.44215714 0.5812996 0.050959943 -390.22014 0 815500 -390.22014 -390.22014 -0.10666122 -0.11602975 -0.15779641 -0.046157485 -390.22014 0 815600 -390.22014 -390.22014 -0.13534868 -0.024510242 -0.31617122 -0.065364589 -390.22014 0 815700 -390.22014 -390.22014 -0.20068448 -0.27225414 -0.35726904 0.027469726 -390.22014 0 815800 -390.22014 -390.22014 -0.15293754 -0.17734562 -0.27430269 -0.0071643047 -390.22014 0 815900 -390.22014 -390.22014 0.011497857 0.013920071 0.0053288167 0.015244683 -390.22014 0 816000 -390.22014 -390.22014 -0.00070650308 -0.00084830718 0.0007361735 -0.0020073756 -390.22014 0 816100 -390.22014 -390.22014 -0.0027789262 -0.0038714823 0.0017121787 -0.0061774752 -390.22014 0 816200 -390.22014 -390.22014 -0.001210592 -0.00096523023 -0.0011314299 -0.0015351157 -390.22014 0 816300 -390.22014 -390.22014 1.3647919e-06 -8.3650211e-07 -1.2909008e-06 6.2217785e-06 -390.22014 0 816400 -390.22014 -390.22014 5.5577973e-08 2.0819819e-07 1.9229004e-07 -2.3375431e-07 -390.22014 0 816500 -390.22014 -390.22014 1.2103418e-08 1.7594687e-08 7.7402847e-09 1.0975282e-08 -390.22014 0 816543 -390.22014 -390.22014 -1.2120056e-09 -1.1520105e-09 -1.4747887e-09 -1.0092177e-09 -390.22014 0 Loop time of 1.42815 on 1 procs for 1403 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.215317274 -390.220137139 -390.220137139 Force two-norm initial, final = 0.772168 3.80475e-12 Force max component initial, final = 0.708227 1.75777e-12 Final line search alpha, max atom move = 1 1.75777e-12 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 86.20 Neigh | 0.045567 | 0.045567 | 0.045567 | 0.0 | 3.19 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 2.65 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.11 Other | | 0.1119 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816543 -390.26963 -390.26963 -265.29906 -159.35368 -86.877382 -549.66612 -390.26963 0 816600 -390.27341 -390.27341 35.133371 7.9317601 53.1793 44.289053 -390.27341 0 816700 -390.27356 -390.27356 10.656543 1.6238867 14.224446 16.121297 -390.27356 0 816800 -390.27356 -390.27356 0.58978392 1.9109921 -0.15756754 0.015927197 -390.27356 0 816900 -390.27356 -390.27356 0.0407227 -0.22583955 0.14557728 0.20243037 -390.27356 0 817000 -390.27356 -390.27356 0.049759682 0.029613777 0.058053878 0.061611391 -390.27356 0 817100 -390.27356 -390.27356 -0.00011835754 -0.0052967294 -0.0054450086 0.010386665 -390.27356 0 817200 -390.27356 -390.27356 -2.3891074e-05 -3.0743789e-06 -6.6046157e-05 -2.5526845e-06 -390.27356 0 817300 -390.27356 -390.27356 4.011894e-07 3.5483703e-07 5.0641787e-07 3.423133e-07 -390.27356 0 817400 -390.27356 -390.27356 5.1682569e-09 5.9898617e-09 4.1773131e-09 5.3375958e-09 -390.27356 0 817422 -390.27356 -390.27356 -4.2227131e-09 -9.4020891e-11 -4.8220482e-09 -7.7520701e-09 -390.27356 0 Loop time of 0.855859 on 1 procs for 879 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269626682 -390.273564219 -390.273564219 Force two-norm initial, final = 0.710932 1.18794e-11 Force max component initial, final = 0.655123 9.23901e-12 Final line search alpha, max atom move = 1 9.23901e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7129 | 0.7129 | 0.7129 | 0.0 | 83.30 Neigh | 0.043183 | 0.043183 | 0.043183 | 0.0 | 5.05 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 2.70 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07563 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 817422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817422 -390.32413 -390.32413 -241.21615 -122.80747 -68.160098 -532.68089 -390.32413 0 817500 -390.32813 -390.32813 -8.3831418 9.8566911 -17.590221 -17.415895 -390.32813 0 817600 -390.32817 -390.32817 -1.3972828 -2.7971819 -2.1528587 0.75819212 -390.32817 0 817700 -390.32817 -390.32817 -0.71645073 0.24992283 -1.0419331 -1.357342 -390.32817 0 817800 -390.32817 -390.32817 -0.06490902 -0.082504645 0.24277054 -0.35499295 -390.32817 0 817900 -390.32817 -390.32817 -0.32798303 -0.22361502 -0.64764298 -0.11269109 -390.32817 0 818000 -390.32817 -390.32817 -0.11539867 -0.016989191 -0.18891866 -0.14028817 -390.32817 0 818100 -390.32817 -390.32817 -0.09207203 -0.19199995 -0.1286395 0.044423359 -390.32817 0 818200 -390.32817 -390.32817 -0.01743765 -0.016514572 -0.01588043 -0.019917949 -390.32817 0 818300 -390.32817 -390.32817 1.3872109e-05 0.0012534038 -0.00023311731 -0.0009786702 -390.32817 0 818400 -390.32817 -390.32817 1.3483988e-06 -1.5661282e-05 -4.554161e-06 2.426064e-05 -390.32817 0 818499 -390.32817 -390.32817 3.9302216e-08 -2.4051281e-08 1.2736493e-07 1.4593e-08 -390.32817 0 Loop time of 1.01228 on 1 procs for 1077 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 = -390.324127388 -390.328167292 -390.328167292 Force two-norm initial, final = 0.678404 1.92103e-10 Force max component initial, final = 0.634605 1.51669e-10 Final line search alpha, max atom move = 1 1.51669e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86793 | 0.86793 | 0.86793 | 0.0 | 85.74 Neigh | 0.032625 | 0.032625 | 0.032625 | 0.0 | 3.22 Comm | 0.027771 | 0.027771 | 0.027771 | 0.0 | 2.74 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.11 Other | | 0.08268 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 818499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818499 -390.38173 -390.38173 -253.75135 -65.531549 -69.064995 -626.65751 -390.38173 0 818500 -390.38192 -390.38192 160.46035 259.01928 259.03955 -36.677778 -390.38192 0 818600 -390.38836 -390.38836 5.206498 8.6781146 -7.4916994 14.433079 -390.38836 0 818700 -390.3884 -390.3884 1.6136238 2.3005258 1.9044144 0.6359311 -390.3884 0 818800 -390.3884 -390.3884 -0.3921021 -0.22184814 -1.0372567 0.082798499 -390.3884 0 818900 -390.3884 -390.3884 0.30645082 0.46583991 0.25589101 0.19762153 -390.3884 0 819000 -390.3884 -390.3884 0.18561603 0.36645728 0.041398067 0.14899275 -390.3884 0 819100 -390.3884 -390.3884 0.030244906 0.087773344 -0.060192316 0.063153689 -390.3884 0 819200 -390.3884 -390.3884 0.005388218 -0.021133924 0.024177851 0.013120727 -390.3884 0 819300 -390.3884 -390.3884 -0.00045501432 -0.00016762544 0.00041556807 -0.0016129856 -390.3884 0 819322 -390.3884 -390.3884 5.6619102e-07 6.6176658e-05 -1.8447467e-05 -4.6030618e-05 -390.3884 0 Loop time of 0.773207 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381733605 -390.388403414 -390.388403414 Force two-norm initial, final = 0.782964 5.35342e-07 Force max component initial, final = 0.746254 1.19123e-07 Final line search alpha, max atom move = 1 1.19123e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65018 | 0.65018 | 0.65018 | 0.0 | 84.09 Neigh | 0.038889 | 0.038889 | 0.038889 | 0.0 | 5.03 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.82 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.10 Other | | 0.06136 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819322 -390.45067 -390.45067 -229.17648 -25.790553 -40.184586 -621.5543 -390.45067 0 819400 -390.45647 -390.45647 3.4399906 6.3045831 0.4847283 3.5306603 -390.45647 0 819500 -390.45657 -390.45657 2.0279277 -0.36976572 1.0785735 5.3749754 -390.45657 0 819600 -390.45657 -390.45657 0.25236366 0.28687769 -0.14276086 0.61297416 -390.45657 0 819700 -390.45657 -390.45657 0.0018495705 0.031933752 0.12494163 -0.15132667 -390.45657 0 819800 -390.45657 -390.45657 -0.013258502 -0.027297262 0.012884988 -0.025363231 -390.45657 0 819900 -390.45657 -390.45657 0.0013818851 0.0010395443 0.0017174921 0.001388619 -390.45657 0 820000 -390.45657 -390.45657 -9.4289097e-06 -3.5895043e-05 3.9567157e-05 -3.1958843e-05 -390.45657 0 820100 -390.45657 -390.45657 4.1539519e-08 1.856074e-07 1.5417349e-07 -2.1516233e-07 -390.45657 0 820200 -390.45657 -390.45657 2.028313e-10 2.196132e-09 -2.0289422e-09 4.4130417e-10 -390.45657 0 820234 -390.45657 -390.45657 -1.7175959e-09 -3.8501481e-09 -1.7522841e-09 4.4964456e-10 -390.45657 0 Loop time of 0.85563 on 1 procs for 912 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 = -390.450673282 -390.456573737 -390.456573737 Force two-norm initial, final = 0.771188 6.65771e-12 Force max component initial, final = 0.739805 4.58028e-12 Final line search alpha, max atom move = 1 4.58028e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72695 | 0.72695 | 0.72695 | 0.0 | 84.96 Neigh | 0.034783 | 0.034783 | 0.034783 | 0.0 | 4.07 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 2.79 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.11 Other | | 0.06888 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 88 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 : 820234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820234 -390.52071 -390.52071 -169.42411 -30.704774 6.8356108 -484.40317 -390.52071 0 820300 -390.52387 -390.52387 -1.0122129 1.3419604 0.32414 -4.7027393 -390.52387 0 820400 -390.52393 -390.52393 0.34947293 0.59682166 -0.45562063 0.90721775 -390.52393 0 820500 -390.52393 -390.52393 0.32267261 1.246641 -0.17125872 -0.10736443 -390.52393 0 820600 -390.52393 -390.52393 -0.1245919 -0.145177 -0.12496197 -0.10363674 -390.52393 0 820700 -390.52393 -390.52393 0.013723184 0.0043621657 0.0002544439 0.036552942 -390.52393 0 820800 -390.52393 -390.52393 0.0051949587 0.0057155438 0.0052095463 0.004659786 -390.52393 0 820900 -390.52393 -390.52393 0.00017302684 0.00050411558 0.00032029668 -0.00030533174 -390.52393 0 820983 -390.52393 -390.52393 -1.9595863e-05 -1.1802199e-05 -1.3760607e-05 -3.3224783e-05 -390.52393 0 Loop time of 0.710107 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520714768 -390.523931795 -390.523931795 Force two-norm initial, final = 0.600358 4.56299e-08 Force max component initial, final = 0.576336 3.95382e-08 Final line search alpha, max atom move = 1 3.95382e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60376 | 0.60376 | 0.60376 | 0.0 | 85.02 Neigh | 0.030416 | 0.030416 | 0.030416 | 0.0 | 4.28 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 2.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.11 Other | | 0.0556 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 73 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 : 820983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820983 -390.58067 -390.58067 -136.87703 -56.15191 22.488174 -376.96735 -390.58067 0 821000 -390.58232 -390.58232 -42.292169 -38.556995 -15.721861 -72.597653 -390.58232 0 821100 -390.58258 -390.58258 -3.0922194 -7.0447781 -1.5360006 -0.69587952 -390.58258 0 821200 -390.58258 -390.58258 -0.85525296 -0.6648935 -0.87403014 -1.0268352 -390.58258 0 821300 -390.58258 -390.58258 -0.66349581 -0.17078614 -1.1737767 -0.64592456 -390.58258 0 821400 -390.58259 -390.58259 0.18970132 -0.014492627 0.16029411 0.42330248 -390.58259 0 821500 -390.58259 -390.58259 0.059226821 0.08642884 0.085694238 0.0055573846 -390.58259 0 821600 -390.58259 -390.58259 0.0040528998 0.0032084232 0.0039632298 0.0049870463 -390.58259 0 821700 -390.58259 -390.58259 -0.0010934471 -0.0017972591 0.00050447458 -0.0019875569 -390.58259 0 821800 -390.58259 -390.58259 6.1135973e-07 -3.4032707e-06 2.4865107e-06 2.7508391e-06 -390.58259 0 821900 -390.58259 -390.58259 -2.5271047e-08 1.0597329e-07 -1.1191037e-07 -6.9876054e-08 -390.58259 0 822000 -390.58259 -390.58259 1.1688227e-08 2.2811753e-08 -5.0159823e-08 6.2412751e-08 -390.58259 0 822098 -390.58259 -390.58259 -2.6796153e-09 -3.1810145e-09 -2.1938857e-09 -2.6639458e-09 -390.58259 0 Loop time of 1.05407 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580668248 -390.582585037 -390.582585037 Force two-norm initial, final = 0.470888 7.37597e-12 Force max component initial, final = 0.448397 3.78285e-12 Final line search alpha, max atom move = 1 3.78285e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91554 | 0.91554 | 0.91554 | 0.0 | 86.86 Neigh | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.24 Comm | 0.02797 | 0.02797 | 0.02797 | 0.0 | 2.65 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.11 Other | | 0.08561 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 55 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 : 822098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822098 -390.62713 -390.62713 -133.96417 -66.883853 1.3565635 -336.36522 -390.62713 0 822100 -390.62722 -390.62722 -32.136108 -45.979407 -57.479878 7.0509605 -390.62722 0 822200 -390.62874 -390.62874 8.1029232 8.3202209 7.9060842 8.0824646 -390.62874 0 822300 -390.62875 -390.62875 0.25649996 0.17209306 0.78778867 -0.19038184 -390.62875 0 822400 -390.62875 -390.62875 0.58423821 0.12001816 1.471004 0.16169252 -390.62875 0 822500 -390.62875 -390.62875 -0.044873869 -0.078869242 -0.11569957 0.059947204 -390.62875 0 822600 -390.62875 -390.62875 -0.17804158 -0.23277047 -0.21402358 -0.087330688 -390.62875 0 822700 -390.62875 -390.62875 -0.11012497 -0.1532795 -0.12245885 -0.05463657 -390.62875 0 822800 -390.62875 -390.62875 -0.060915965 -0.041997898 -0.071566633 -0.069183365 -390.62875 0 822900 -390.62875 -390.62875 -0.075915868 -0.011809804 -0.070534754 -0.14540305 -390.62875 0 823000 -390.62875 -390.62875 -0.007305266 0.011456828 0.0047763337 -0.038148959 -390.62875 0 823097 -390.62875 -390.62875 0.022319044 0.031690257 0.021601966 0.01366491 -390.62875 0 Loop time of 0.902794 on 1 procs for 999 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 = -390.62712919 -390.628752086 -390.628752086 Force two-norm initial, final = 0.421524 5.86824e-05 Force max component initial, final = 0.40002 3.76771e-05 Final line search alpha, max atom move = 1 3.76771e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78927 | 0.78927 | 0.78927 | 0.0 | 87.42 Neigh | 0.016605 | 0.016605 | 0.016605 | 0.0 | 1.84 Comm | 0.023812 | 0.023812 | 0.023812 | 0.0 | 2.64 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.11 Other | | 0.07191 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 823097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823097 -390.65959 -390.65959 -127.12774 -74.682034 -16.504114 -290.19709 -390.65959 0 823100 -390.65967 -390.65967 85.577192 58.497945 23.482699 174.75093 -390.65967 0 823200 -390.6607 -390.6607 6.399071 7.6545994 6.5204292 5.0221845 -390.6607 0 823300 -390.66071 -390.66071 0.47220995 0.37903684 0.65371481 0.38387821 -390.66071 0 823400 -390.66071 -390.66071 0.18588878 0.11168937 0.43746722 0.0085097439 -390.66071 0 823500 -390.66071 -390.66071 0.16435403 0.06809488 0.232723 0.19224421 -390.66071 0 823600 -390.66071 -390.66071 0.0078953181 -0.012650958 0.033224535 0.0031123775 -390.66071 0 823700 -390.66071 -390.66071 0.0043566491 -6.7115645e-05 0.011662907 0.0014741559 -390.66071 0 823800 -390.66071 -390.66071 0.00029874977 -0.00030326007 0.00034638334 0.00085312605 -390.66071 0 823900 -390.66071 -390.66071 9.9794785e-06 1.2417886e-05 1.2921463e-05 4.5990866e-06 -390.66071 0 824000 -390.66071 -390.66071 -1.8726227e-08 4.8205594e-08 -9.2705479e-08 -1.1678796e-08 -390.66071 0 824100 -390.66071 -390.66071 1.2622291e-09 5.6392918e-09 -2.9456388e-09 1.0930344e-09 -390.66071 0 824182 -390.66071 -390.66071 1.5846734e-09 1.4841192e-09 1.077187e-09 2.1927139e-09 -390.66071 0 Loop time of 0.970275 on 1 procs for 1085 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.659592722 -390.660710027 -390.660710027 Force two-norm initial, final = 0.366837 3.64703e-12 Force max component initial, final = 0.345036 2.60736e-12 Final line search alpha, max atom move = 1 2.60736e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8433 | 0.8433 | 0.8433 | 0.0 | 86.91 Neigh | 0.021045 | 0.021045 | 0.021045 | 0.0 | 2.17 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 2.68 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.11 Other | | 0.07868 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 824182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824182 -390.67437 -390.67437 -97.43549 -102.45428 -7.3370241 -182.51517 -390.67437 0 824200 -390.67464 -390.67464 6.0380115 33.286033 -24.301012 9.1290135 -390.67464 0 824300 -390.67471 -390.67471 0.076291896 -0.62467904 0.8230786 0.030476131 -390.67471 0 824400 -390.67471 -390.67471 -0.33013317 -1.0778458 0.19278988 -0.10534358 -390.67471 0 824500 -390.67471 -390.67471 -0.015837469 -0.018098428 -0.010471415 -0.018942564 -390.67471 0 824600 -390.67471 -390.67471 -0.0016667304 -0.001359133 -0.001880999 -0.0017600593 -390.67471 0 824700 -390.67471 -390.67471 -2.0549767e-05 -2.861175e-05 3.3590129e-05 -6.6627679e-05 -390.67471 0 824800 -390.67471 -390.67471 -3.6723205e-08 -7.2484299e-08 -3.3641263e-08 -4.0440522e-09 -390.67471 0 824900 -390.67471 -390.67471 1.0593668e-08 1.4123683e-08 1.2953959e-08 4.7033606e-09 -390.67471 0 824952 -390.67471 -390.67471 3.3600184e-10 -6.6684866e-10 2.9913255e-10 1.3757216e-09 -390.67471 0 Loop time of 0.684429 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.674366684 -390.674705666 -390.674705666 Force two-norm initial, final = 0.252947 3.6063e-12 Force max component initial, final = 0.21696 1.63541e-12 Final line search alpha, max atom move = 1 1.63541e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59933 | 0.59933 | 0.59933 | 0.0 | 87.57 Neigh | 0.0098197 | 0.0098197 | 0.0098197 | 0.0 | 1.43 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.68 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.12 Other | | 0.05593 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 824952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824952 -390.66801 -390.66801 -14.091631 -45.263397 19.54233 -16.553826 -390.66801 0 825000 -390.66802 -390.66802 0.37910922 0.28444141 0.55742733 0.29545891 -390.66802 0 825100 -390.66802 -390.66802 0.036379519 0.030428665 0.0064519035 0.072257989 -390.66802 0 825200 -390.66802 -390.66802 -0.024598616 -0.025307525 -0.018864557 -0.029623768 -390.66802 0 825300 -390.66802 -390.66802 -0.0069241374 0.0025634994 -0.011708203 -0.011627709 -390.66802 0 825400 -390.66802 -390.66802 7.5963583e-06 4.6383049e-06 6.2072442e-06 1.1943526e-05 -390.66802 0 825500 -390.66802 -390.66802 -4.4315333e-07 -3.6622257e-07 -2.8839817e-07 -6.7483924e-07 -390.66802 0 825600 -390.66802 -390.66802 -3.3508654e-10 -1.3962918e-08 -2.9864052e-09 1.5944064e-08 -390.66802 0 825640 -390.66802 -390.66802 1.7559729e-09 2.3902739e-09 9.2355154e-10 1.9540932e-09 -390.66802 0 Loop time of 0.602384 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.668009704 -390.66801916 -390.66801916 Force two-norm initial, final = 0.0627255 8.0571e-12 Force max component initial, final = 0.0537982 2.8411e-12 Final line search alpha, max atom move = 1 2.8411e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53541 | 0.53541 | 0.53541 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.62 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.12 Other | | 0.05038 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 825640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825640 -390.64171 -390.64171 66.293873 10.753488 41.261539 146.86659 -390.64171 0 825700 -390.64204 -390.64204 7.8435534 15.433717 -12.722373 20.819315 -390.64204 0 825800 -390.64206 -390.64206 0.79969233 0.07886477 0.79120759 1.5290046 -390.64206 0 825900 -390.64206 -390.64206 0.11443493 0.31158236 0.23842091 -0.20669849 -390.64206 0 826000 -390.64206 -390.64206 -0.25549061 0.30156279 -0.54935472 -0.51867989 -390.64206 0 826100 -390.64206 -390.64206 -0.01449919 -0.033790469 -0.025035152 0.015328052 -390.64206 0 826200 -390.64206 -390.64206 0.0068116877 0.0081766796 0.0068348822 0.0054235014 -390.64206 0 826300 -390.64206 -390.64206 -0.0097225132 -0.013950686 -0.0092640356 -0.005952818 -390.64206 0 826360 -390.64206 -390.64206 -0.00021392489 -0.00023480669 -0.00053744726 0.00013047927 -390.64206 0 Loop time of 0.702384 on 1 procs for 720 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.641708302 -390.642059401 -390.642059401 Force two-norm initial, final = 0.190425 9.76436e-07 Force max component initial, final = 0.174557 6.38838e-07 Final line search alpha, max atom move = 1 6.38838e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61316 | 0.61316 | 0.61316 | 0.0 | 87.30 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.92 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 2.61 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.11 Other | | 0.05651 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 826360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826360 -390.60161 -390.60161 129.62082 45.423558 43.805299 299.63361 -390.60161 0 826400 -390.60275 -390.60275 -47.616576 -70.945736 -41.7038 -30.200191 -390.60275 0 826500 -390.60281 -390.60281 -0.19812817 2.7681127 -1.7818646 -1.5806326 -390.60281 0 826600 -390.60281 -390.60281 0.34960388 0.32510042 1.0678679 -0.34415669 -390.60281 0 826700 -390.60281 -390.60281 -0.06893332 -0.15620275 -0.039299617 -0.011297595 -390.60281 0 826800 -390.60281 -390.60281 0.020921705 0.031523328 0.022509109 0.0087326781 -390.60281 0 826900 -390.60281 -390.60281 0.00060882945 0.0044758381 -0.0026017464 -4.760337e-05 -390.60281 0 827000 -390.60281 -390.60281 5.149066e-05 -0.00022351868 0.00011533968 0.00026265098 -390.60281 0 827100 -390.60281 -390.60281 7.1411954e-06 7.6780087e-06 7.275879e-06 6.4696985e-06 -390.60281 0 827200 -390.60281 -390.60281 -1.5365485e-08 -1.1239146e-07 3.1085087e-08 3.5209921e-08 -390.60281 0 827265 -390.60281 -390.60281 -2.5911884e-08 -4.1616812e-08 -1.1900926e-08 -2.4217913e-08 -390.60281 0 Loop time of 0.854386 on 1 procs for 905 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 = -390.601609577 -390.602813959 -390.602813959 Force two-norm initial, final = 0.376583 5.90625e-11 Force max component initial, final = 0.35616 4.94789e-11 Final line search alpha, max atom move = 1 4.94789e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72643 | 0.72643 | 0.72643 | 0.0 | 85.02 Neigh | 0.033552 | 0.033552 | 0.033552 | 0.0 | 3.93 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 2.78 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.10 Other | | 0.06965 | | | 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: 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 = 80 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 : 827265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827265 -390.55915 -390.55915 193.12372 102.59933 40.91763 435.8542 -390.55915 0 827300 -390.56162 -390.56162 3.3577882 3.5188022 4.905808 1.6487542 -390.56162 0 827400 -390.56181 -390.56181 -2.3171585 -2.8656133 -2.0555585 -2.0303036 -390.56181 0 827500 -390.56182 -390.56182 -0.5447396 -0.74837758 -0.53239057 -0.35345065 -390.56182 0 827600 -390.56182 -390.56182 -0.33189079 -0.32713812 -0.33712946 -0.33140478 -390.56182 0 827700 -390.56182 -390.56182 0.41259542 0.49323483 0.44632311 0.29822833 -390.56182 0 827800 -390.56182 -390.56182 -0.011653554 -0.097482261 0.0047790863 0.057742512 -390.56182 0 827900 -390.56182 -390.56182 0.2899897 0.38272611 0.22234846 0.26489452 -390.56182 0 828000 -390.56182 -390.56182 -0.066630465 -0.088397491 -0.08911551 -0.022378395 -390.56182 0 828100 -390.56182 -390.56182 -0.1356349 -0.10272997 -0.10561901 -0.19855572 -390.56182 0 828200 -390.56182 -390.56182 0.00065810062 0.00022196583 0.00043492467 0.0013174114 -390.56182 0 828300 -390.56182 -390.56182 -8.334282e-05 -0.00032858438 -0.00023095391 0.00030950983 -390.56182 0 828400 -390.56182 -390.56182 -3.4014666e-09 -1.0068612e-08 -2.2549174e-08 2.2413387e-08 -390.56182 0 828500 -390.56182 -390.56182 -6.1677821e-09 -3.2364245e-09 -7.485746e-09 -7.7811758e-09 -390.56182 0 828600 -390.56182 -390.56182 -2.1133291e-10 1.1676792e-10 9.9574138e-10 -1.746508e-09 -390.56182 0 828642 -390.56182 -390.56182 6.4941827e-10 1.2526557e-09 6.0510705e-10 9.0492092e-11 -390.56182 0 Loop time of 1.30673 on 1 procs for 1377 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 = -390.559153868 -390.561819193 -390.561819193 Force two-norm initial, final = 0.550889 1.8513e-12 Force max component initial, final = 0.51818 1.48967e-12 Final line search alpha, max atom move = 1 1.48967e-12 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1375 | 1.1375 | 1.1375 | 0.0 | 87.05 Neigh | 0.026099 | 0.026099 | 0.026099 | 0.0 | 2.00 Comm | 0.034546 | 0.034546 | 0.034546 | 0.0 | 2.64 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.11 Other | | 0.1068 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 64 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 : 828642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828642 -390.52791 -390.52791 192.77011 124.33047 31.1638 422.81607 -390.52791 0 828700 -390.53015 -390.53015 4.1032005 4.9186005 13.062387 -5.6713862 -390.53015 0 828800 -390.53026 -390.53026 0.072463563 -0.031320664 0.2217604 0.026950949 -390.53026 0 828900 -390.53026 -390.53026 0.19883697 0.24646569 -0.044173154 0.39421838 -390.53026 0 829000 -390.53026 -390.53026 0.002961339 0.0028262919 0.0043157305 0.0017419945 -390.53026 0 829039 -390.53026 -390.53026 -0.017303561 -0.014504875 -0.021748301 -0.015657508 -390.53026 0 Loop time of 0.409321 on 1 procs for 397 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527912617 -390.530263509 -390.530263509 Force two-norm initial, final = 0.54007 3.66102e-05 Force max component initial, final = 0.50285 2.5878e-05 Final line search alpha, max atom move = 1 2.5878e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32759 | 0.32759 | 0.32759 | 0.0 | 80.03 Neigh | 0.038033 | 0.038033 | 0.038033 | 0.0 | 9.29 Comm | 0.012111 | 0.012111 | 0.012111 | 0.0 | 2.96 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.03107 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829039 -390.5039 -390.5039 4.5346181 -85.284982 11.3364 87.552436 -390.5039 0 829100 -390.50395 -390.50395 -0.54290488 -0.75724864 -0.64549191 -0.2259741 -390.50395 0 829200 -390.50395 -390.50395 0.077228822 0.02693947 0.094238753 0.11050824 -390.50395 0 829300 -390.50395 -390.50395 -0.03080296 -0.031438811 -0.029058031 -0.031912038 -390.50395 0 829400 -390.50395 -390.50395 -0.021312081 -0.019346889 -0.024136166 -0.020453187 -390.50395 0 829423 -390.50395 -390.50395 0.003410332 -0.0063155314 0.0065458193 0.010000708 -390.50395 0 Loop time of 0.350921 on 1 procs for 384 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503899337 -390.503945997 -390.503945997 Force two-norm initial, final = 0.146493 1.67733e-05 Force max component initial, final = 0.104159 1.18964e-05 Final line search alpha, max atom move = 1 1.18964e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30977 | 0.30977 | 0.30977 | 0.0 | 88.27 Neigh | 0.0029087 | 0.0029087 | 0.0029087 | 0.0 | 0.83 Comm | 0.0090978 | 0.0090978 | 0.0090978 | 0.0 | 2.59 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.02869 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 829423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829423 -390.47733 -390.47733 -86.29911 -208.36972 6.9076481 -57.435256 -390.47733 0 829500 -390.47751 -390.47751 0.66336208 0.087156202 0.25359451 1.6493355 -390.47751 0 829600 -390.47751 -390.47751 0.23307072 -0.011138029 0.46512981 0.24522038 -390.47751 0 829700 -390.47751 -390.47751 0.0083234053 -0.013889564 0.022228458 0.016631322 -390.47751 0 829800 -390.47751 -390.47751 0.001500652 0.00055986402 0.0023288254 0.0016132665 -390.47751 0 829900 -390.47751 -390.47751 -6.3162687e-07 2.4463943e-06 -1.5748978e-06 -2.7663771e-06 -390.47751 0 830000 -390.47751 -390.47751 -4.4403287e-08 -3.5551114e-08 -1.5792667e-08 -8.1866079e-08 -390.47751 0 830100 -390.47751 -390.47751 -2.7949895e-09 -5.7119958e-10 -4.6945728e-09 -3.119196e-09 -390.47751 0 830119 -390.47751 -390.47751 1.0113179e-10 -1.0981299e-09 5.4359228e-10 8.5793302e-10 -390.47751 0 Loop time of 0.637177 on 1 procs for 696 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477331154 -390.47751136 -390.47751136 Force two-norm initial, final = 0.260823 3.22501e-12 Force max component initial, final = 0.247894 1.30661e-12 Final line search alpha, max atom move = 1 1.30661e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56001 | 0.56001 | 0.56001 | 0.0 | 87.89 Neigh | 0.0056612 | 0.0056612 | 0.0056612 | 0.0 | 0.89 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 2.65 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.05373 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 830119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830119 -390.45124 -390.45124 -78.314461 -200.73402 18.855168 -53.064526 -390.45124 0 830200 -390.45141 -390.45141 1.8394441 1.8797381 2.4641361 1.1744582 -390.45141 0 830300 -390.45141 -390.45141 -0.49501309 -0.94198033 -0.51152009 -0.031538849 -390.45141 0 830400 -390.45141 -390.45141 -0.29467249 0.069931955 -0.61516689 -0.33878252 -390.45141 0 830500 -390.45141 -390.45141 -0.017302666 -0.027968809 0.032581186 -0.056520374 -390.45141 0 830600 -390.45141 -390.45141 -0.035635035 -0.010274598 -0.070150283 -0.026480224 -390.45141 0 830700 -390.45141 -390.45141 -0.0069062398 -0.0051600055 0.0027684057 -0.018327119 -390.45141 0 830800 -390.45141 -390.45141 -0.0011939323 -0.001450588 -0.0034162835 0.0012850746 -390.45141 0 830900 -390.45141 -390.45141 3.6697643e-07 -2.9539688e-06 -2.2952933e-06 6.3501914e-06 -390.45141 0 830995 -390.45141 -390.45141 -9.2474212e-08 -1.1227549e-07 -3.7654784e-08 -1.2749237e-07 -390.45141 0 Loop time of 0.789729 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451240103 -390.451406443 -390.451406443 Force two-norm initial, final = 0.251506 2.08175e-10 Force max component initial, final = 0.238782 1.51637e-10 Final line search alpha, max atom move = 1 1.51637e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69322 | 0.69322 | 0.69322 | 0.0 | 87.78 Neigh | 0.0088089 | 0.0088089 | 0.0088089 | 0.0 | 1.12 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.66 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.11 Other | | 0.06569 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 830995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830995 -390.42705 -390.42705 -19.334847 -103.38823 22.072537 23.311153 -390.42705 0 831000 -390.42706 -390.42706 -35.587681 -74.600953 -26.890077 -5.2720127 -390.42706 0 831100 -390.42707 -390.42707 -0.19155979 0.43628749 -1.0164776 0.0055107406 -390.42707 0 831200 -390.42707 -390.42707 0.12196521 -0.072586484 0.10274996 0.33573215 -390.42707 0 831300 -390.42707 -390.42707 0.0044339427 0.048372115 -0.021954298 -0.013115989 -390.42707 0 831400 -390.42707 -390.42707 0.00032898861 -0.0024841271 0.0012769495 0.0021941434 -390.42707 0 831407 -390.42707 -390.42707 -0.0024182302 -0.0015011117 -0.0036696176 -0.0020839614 -390.42707 0 Loop time of 0.389997 on 1 procs for 412 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427045933 -390.4270748 -390.4270748 Force two-norm initial, final = 0.129862 6.77893e-06 Force max component initial, final = 0.122971 4.3643e-06 Final line search alpha, max atom move = 1 4.3643e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34354 | 0.34354 | 0.34354 | 0.0 | 88.09 Neigh | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 0.64 Comm | 0.010269 | 0.010269 | 0.010269 | 0.0 | 2.63 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.11 Other | | 0.03313 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 831407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831407 -390.40638 -390.40638 62.082138 41.7551 12.761174 131.73014 -390.40638 0 831500 -390.40648 -390.40648 0.3223544 0.35123302 0.37611486 0.23971532 -390.40648 0 831600 -390.40648 -390.40648 0.059157446 -0.011142261 0.058909792 0.12970481 -390.40648 0 831700 -390.40648 -390.40648 0.012523242 0.034810922 0.055605059 -0.052846255 -390.40648 0 831800 -390.40648 -390.40648 -0.11547548 -0.13135131 -0.075619855 -0.13945528 -390.40648 0 831882 -390.40648 -390.40648 0.0072070296 0.026619869 -0.0098455561 0.0048467761 -390.40648 0 Loop time of 0.428043 on 1 procs for 475 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 = -390.406377842 -390.406483606 -390.406483606 Force two-norm initial, final = 0.166562 3.48921e-05 Force max component initial, final = 0.156678 3.16631e-05 Final line search alpha, max atom move = 1 3.16631e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 86.34 Neigh | 0.01106 | 0.01106 | 0.01106 | 0.0 | 2.58 Comm | 0.011741 | 0.011741 | 0.011741 | 0.0 | 2.74 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.11 Other | | 0.0351 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 831882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831882 -390.39129 -390.39129 143.20604 183.08191 10.610367 235.92583 -390.39129 0 831900 -390.39169 -390.39169 16.386735 31.143811 2.882785 15.133609 -390.39169 0 832000 -390.39178 -390.39178 -3.1791027 -7.8711429 -0.32756934 -1.3385959 -390.39178 0 832100 -390.39179 -390.39179 0.62125474 0.27865342 1.1437003 0.44141055 -390.39179 0 832200 -390.39179 -390.39179 0.17780467 0.36309712 0.1470588 0.023258085 -390.39179 0 832300 -390.39179 -390.39179 -0.010024897 -0.041958695 -0.016228848 0.028112854 -390.39179 0 832400 -390.39179 -390.39179 0.0010980734 0.00073673786 0.0013854827 0.0011719996 -390.39179 0 832500 -390.39179 -390.39179 0.00026124253 0.00057046648 0.00011387083 9.9390265e-05 -390.39179 0 832600 -390.39179 -390.39179 1.5483358e-05 -4.9701459e-05 -1.0347318e-06 9.7186266e-05 -390.39179 0 832700 -390.39179 -390.39179 -9.435998e-08 -4.6335214e-08 -1.8285944e-07 -5.3885286e-08 -390.39179 0 832711 -390.39179 -390.39179 3.9651526e-08 6.1393293e-08 1.0859303e-07 -5.1031747e-08 -390.39179 0 Loop time of 0.765366 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391286954 -390.39178813 -390.39178813 Force two-norm initial, final = 0.359428 1.62323e-10 Force max component initial, final = 0.280631 1.29218e-10 Final line search alpha, max atom move = 1 1.29218e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66077 | 0.66077 | 0.66077 | 0.0 | 86.33 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 2.42 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.74 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.11 Other | | 0.06409 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 832711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832711 -390.38397 -390.38397 186.80314 254.95176 25.038418 280.41923 -390.38397 0 832800 -390.38482 -390.38482 -0.19850107 1.0328477 -1.8486223 0.22027149 -390.38482 0 832900 -390.38483 -390.38483 0.43849902 0.77423177 0.14370617 0.39755912 -390.38483 0 833000 -390.38484 -390.38484 0.095942369 0.18392352 -0.0069061652 0.11080975 -390.38484 0 833100 -390.38484 -390.38484 0.0010909699 0.0080270812 -0.0030826663 -0.0016715053 -390.38484 0 833200 -390.38484 -390.38484 8.9457697e-05 0.00012189042 5.7097076e-05 8.9385598e-05 -390.38484 0 833300 -390.38484 -390.38484 1.1357258e-06 5.9482022e-07 2.1781076e-06 6.3424969e-07 -390.38484 0 833400 -390.38484 -390.38484 -2.4593022e-09 -1.4592032e-08 5.6880855e-08 -4.9666729e-08 -390.38484 0 833500 -390.38484 -390.38484 6.5850302e-10 5.2030228e-10 -2.7626191e-09 4.2178259e-09 -390.38484 0 833542 -390.38484 -390.38484 4.9317091e-09 -1.2550113e-08 8.4178e-09 1.892744e-08 -390.38484 0 Loop time of 0.805822 on 1 procs for 831 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38396643 -390.384835012 -390.384835012 Force two-norm initial, final = 0.456795 2.89804e-11 Force max component initial, final = 0.333628 2.25208e-11 Final line search alpha, max atom move = 1 2.25208e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68925 | 0.68925 | 0.68925 | 0.0 | 85.53 Neigh | 0.02669 | 0.02669 | 0.02669 | 0.0 | 3.31 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.88 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.12 Other | | 0.06558 | | | 8.14 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 833542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833542 -390.38481 -390.38481 140.42552 192.46941 27.897249 200.90992 -390.38481 0 833600 -390.38528 -390.38528 3.0791868 0.45817125 5.2887093 3.4906799 -390.38528 0 833700 -390.38532 -390.38532 -0.70682486 3.5477953 0.11511089 -5.7833808 -390.38532 0 833800 -390.38532 -390.38532 0.75740619 -0.15699726 1.7347294 0.69448649 -390.38532 0 833900 -390.38532 -390.38532 -0.028646422 -0.055578494 -0.031495294 0.0011345208 -390.38532 0 834000 -390.38532 -390.38532 -0.031022404 -0.019947856 -0.052024381 -0.021094973 -390.38532 0 834047 -390.38532 -390.38532 0.0014921833 0.0042480466 -0.017765891 0.017994394 -390.38532 0 Loop time of 0.55879 on 1 procs for 505 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.384807695 -390.385323909 -390.385323909 Force two-norm initial, final = 0.335758 4.68986e-05 Force max component initial, final = 0.239109 2.14171e-05 Final line search alpha, max atom move = 1 2.14171e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47039 | 0.47039 | 0.47039 | 0.0 | 84.18 Neigh | 0.018814 | 0.018814 | 0.018814 | 0.0 | 3.37 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 3.94 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.09 Other | | 0.04698 | | | 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: 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 = 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 : 834047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834047 -390.39193 -390.39193 9.9516061 20.378903 17.128077 -7.6521618 -390.39193 0 834100 -390.39199 -390.39199 -3.498407 -7.1098568 -0.34365657 -3.0417077 -390.39199 0 834200 -390.39199 -390.39199 -1.0186421 -1.1829215 -0.26223829 -1.6107665 -390.39199 0 834300 -390.39199 -390.39199 -0.72497181 -0.33163373 -0.42830932 -1.4149724 -390.39199 0 834400 -390.39199 -390.39199 3.9344737 5.4386165 4.3351483 2.0296562 -390.39199 0 834500 -390.39199 -390.39199 0.081253483 0.11059115 0.073969787 0.059199513 -390.39199 0 834600 -390.39199 -390.39199 0.00066301573 0.00069082283 0.00085782025 0.00044040411 -390.39199 0 834663 -390.39199 -390.39199 -0.0043113686 -0.0066605617 0.0017109314 -0.0079844754 -390.39199 0 Loop time of 0.599351 on 1 procs for 616 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39192771 -390.391993809 -390.391993809 Force two-norm initial, final = 0.0400161 1.28534e-05 Force max component initial, final = 0.0242602 9.50544e-06 Final line search alpha, max atom move = 1 9.50544e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52665 | 0.52665 | 0.52665 | 0.0 | 87.87 Neigh | 0.011298 | 0.011298 | 0.011298 | 0.0 | 1.89 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 2.55 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.10 Other | | 0.04544 | | | 7.58 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: 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 = 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 : 834663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834663 -390.40762 -390.40762 -149.04411 -153.97585 0.3178961 -293.47439 -390.40762 0 834700 -390.41038 -390.41038 -10.167996 -7.7876876 -13.629906 -9.0863943 -390.41038 0 834800 -390.41085 -390.41085 -0.40783875 -0.49988159 -0.27543777 -0.44819688 -390.41085 0 834900 -390.41085 -390.41085 -0.37837161 -0.20075189 -0.019762066 -0.91460088 -390.41085 0 835000 -390.41085 -390.41085 0.038936339 0.037946222 0.052047161 0.026815634 -390.41085 0 835100 -390.41085 -390.41085 0.00037184815 -0.00019131655 -0.0074426901 0.0087495511 -390.41085 0 835200 -390.41085 -390.41085 0.00088887782 0.00083559029 0.00087136184 0.00095968132 -390.41085 0 835300 -390.41085 -390.41085 -1.9940633e-05 -1.6856324e-05 -2.8384417e-05 -1.4581158e-05 -390.41085 0 835400 -390.41085 -390.41085 1.5330694e-08 -6.6130045e-09 2.499644e-08 2.7608648e-08 -390.41085 0 835500 -390.41085 -390.41085 3.8459561e-09 -2.0940366e-10 6.6560751e-09 5.091197e-09 -390.41085 0 835589 -390.41085 -390.41085 -5.0067565e-10 4.255189e-09 -3.0462792e-09 -2.7109367e-09 -390.41085 0 Loop time of 0.849935 on 1 procs for 926 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 = -390.407617957 -390.410854068 -390.410854068 Force two-norm initial, final = 0.410041 7.74381e-12 Force max component initial, final = 0.349355 5.06349e-12 Final line search alpha, max atom move = 1 5.06349e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72326 | 0.72326 | 0.72326 | 0.0 | 85.10 Neigh | 0.031853 | 0.031853 | 0.031853 | 0.0 | 3.75 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 2.79 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.11 Other | | 0.07002 | | | 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: 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 = 78 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 : 835589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835589 -390.43886 -390.43886 -146.87431 -107.9695 -21.599942 -311.05349 -390.43886 0 835600 -390.44048 -390.44048 12.191635 101.16009 -25.889564 -38.695622 -390.44048 0 835700 -390.44108 -390.44108 2.6997607 -32.720101 65.056093 -24.236711 -390.44108 0 835800 -390.44112 -390.44112 0.17636701 0.2719711 0.21954173 0.037588187 -390.44112 0 835900 -390.44112 -390.44112 0.29043799 0.39210369 0.31023083 0.16897944 -390.44112 0 836000 -390.44112 -390.44112 -0.65148597 -0.41047631 -0.58779848 -0.95618311 -390.44112 0 836100 -390.44112 -390.44112 -0.0092962107 0.0081057567 -0.023677259 -0.01231713 -390.44112 0 836200 -390.44112 -390.44112 -0.0030871509 0.00052174602 0.00025114073 -0.01003434 -390.44112 0 836300 -390.44112 -390.44112 0.00055596626 -0.0014684479 0.003319937 -0.00018359028 -390.44112 0 836400 -390.44112 -390.44112 -1.6937028e-07 -1.3332367e-05 3.907803e-06 8.9164528e-06 -390.44112 0 836500 -390.44112 -390.44112 1.9770539e-08 4.1076245e-08 -2.6089471e-08 4.4324842e-08 -390.44112 0 836600 -390.44112 -390.44112 1.7354354e-09 3.1705359e-09 1.7570947e-09 2.7867559e-10 -390.44112 0 836611 -390.44112 -390.44112 3.8911297e-10 6.6308152e-10 6.8420578e-10 -1.7994839e-10 -390.44112 0 Loop time of 0.918166 on 1 procs for 1022 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 = -390.438864144 -390.441118994 -390.441118994 Force two-norm initial, final = 0.408056 1.4642e-12 Force max component initial, final = 0.370076 8.13625e-13 Final line search alpha, max atom move = 1 8.13625e-13 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7879 | 0.7879 | 0.7879 | 0.0 | 85.81 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 3.03 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 2.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.11 Other | | 0.07581 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 836611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836611 -390.46879 -390.46879 -89.594885 -36.408974 -37.174258 -195.20142 -390.46879 0 836700 -390.46951 -390.46951 3.8569716 -7.3398139 9.1928299 9.7178988 -390.46951 0 836800 -390.46952 -390.46952 0.21841202 0.26670009 0.13743534 0.25110064 -390.46952 0 836900 -390.46952 -390.46952 0.32663633 0.097914622 0.45328009 0.42871426 -390.46952 0 837000 -390.46952 -390.46952 0.12785407 0.12802938 -0.15117787 0.40671068 -390.46952 0 837100 -390.46952 -390.46952 0.089664636 -0.0015685817 0.10472286 0.16583963 -390.46952 0 837200 -390.46952 -390.46952 0.019917325 0.13312087 -0.060955238 -0.012413653 -390.46952 0 837231 -390.46952 -390.46952 -0.076282816 -0.03458527 -0.094932707 -0.099330471 -390.46952 0 Loop time of 0.557493 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468789823 -390.469515936 -390.469515936 Force two-norm initial, final = 0.249825 0.000175561 Force max component initial, final = 0.232154 0.000118141 Final line search alpha, max atom move = 1 0.000118141 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46922 | 0.46922 | 0.46922 | 0.0 | 84.17 Neigh | 0.027399 | 0.027399 | 0.027399 | 0.0 | 4.91 Comm | 0.015834 | 0.015834 | 0.015834 | 0.0 | 2.84 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.11 Other | | 0.04433 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 837231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837231 -390.48678 -390.48678 -28.721637 15.966176 -33.083464 -69.047623 -390.48678 0 837300 -390.48686 -390.48686 2.7541275 2.1120794 6.1414862 0.008816719 -390.48686 0 837400 -390.48687 -390.48687 1.3980204 1.8754569 2.8725036 -0.55389943 -390.48687 0 837500 -390.48687 -390.48687 1.0234345 -0.063238544 2.4246772 0.70886489 -390.48687 0 837600 -390.48687 -390.48687 3.7542116 4.8680758 3.2898758 3.1046831 -390.48687 0 837700 -390.48687 -390.48687 -0.0092405093 0.028252112 0.0055994309 -0.061573071 -390.48687 0 837800 -390.48687 -390.48687 0.0012944578 0.00014027744 -0.00056013378 0.0043032298 -390.48687 0 837818 -390.48687 -390.48687 0.00018742984 0.00030689619 0.0002884989 -3.3105588e-05 -390.48687 0 Loop time of 0.563162 on 1 procs for 587 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 = -390.486781565 -390.486871014 -390.486871014 Force two-norm initial, final = 0.0960483 7.45168e-07 Force max component initial, final = 0.0821024 3.64874e-07 Final line search alpha, max atom move = 1 3.64874e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4887 | 0.4887 | 0.4887 | 0.0 | 86.78 Neigh | 0.0082543 | 0.0082543 | 0.0082543 | 0.0 | 1.47 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 2.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.04984 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 837818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837818 -390.48922 -390.48922 44.745092 79.396252 -15.768682 70.607705 -390.48922 0 837900 -390.48932 -390.48932 -1.3723255 -0.50050644 -2.8488001 -0.7676701 -390.48932 0 838000 -390.48932 -390.48932 -1.0055449 -0.15924823 -1.4594638 -1.3979227 -390.48932 0 838100 -390.48932 -390.48932 -0.97145044 -0.21429678 -0.63439067 -2.0656639 -390.48932 0 838200 -390.48932 -390.48932 -0.10192645 -0.84750142 -0.064345566 0.60606763 -390.48932 0 838300 -390.48932 -390.48932 -0.023402166 -0.057368376 -0.03828849 0.025450368 -390.48932 0 838400 -390.48932 -390.48932 0.0050096853 0.0087786127 0.028393143 -0.0221427 -390.48932 0 838500 -390.48932 -390.48932 -0.012790267 -0.017484798 -0.021729269 0.00084326488 -390.48932 0 838600 -390.48932 -390.48932 -0.0026728029 -0.0023795901 -0.0026935686 -0.00294525 -390.48932 0 838700 -390.48932 -390.48932 5.733311e-05 2.1068306e-05 -2.7438003e-05 0.00017836903 -390.48932 0 838799 -390.48932 -390.48932 -2.6491969e-06 -1.036105e-05 1.0698198e-05 -8.2847379e-06 -390.48932 0 Loop time of 0.865376 on 1 procs for 981 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 = -390.489221866 -390.489318614 -390.489318614 Force two-norm initial, final = 0.130102 5.06482e-08 Force max component initial, final = 0.0944015 1.27219e-08 Final line search alpha, max atom move = 1 1.27219e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75523 | 0.75523 | 0.75523 | 0.0 | 87.27 Neigh | 0.010816 | 0.010816 | 0.010816 | 0.0 | 1.25 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.11 Other | | 0.07444 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 838799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838799 -390.47642 -390.47642 81.881051 68.072609 -7.775521 185.34607 -390.47642 0 838800 -390.47644 -390.47644 -60.916311 -67.962423 -106.9201 -7.8664051 -390.47644 0 838900 -390.47708 -390.47708 -0.3492658 0.23746679 -0.78872033 -0.49654387 -390.47708 0 839000 -390.47708 -390.47708 -0.40482388 -0.38355634 -0.1908562 -0.6400591 -390.47708 0 839100 -390.47708 -390.47708 -0.027174207 -0.0620728 -0.069575762 0.05012594 -390.47708 0 839200 -390.47708 -390.47708 0.34378847 0.30965924 0.39926068 0.32244549 -390.47708 0 839300 -390.47708 -390.47708 0.0050190316 0.0043567816 -0.0019971993 0.012697513 -390.47708 0 839400 -390.47708 -390.47708 -8.7198173e-05 -0.00028334788 -0.00032371096 0.00034546432 -390.47708 0 839500 -390.47708 -390.47708 -4.7895461e-05 -5.4406424e-05 -4.6534171e-05 -4.2745786e-05 -390.47708 0 839596 -390.47708 -390.47708 4.482575e-09 5.0038398e-09 5.1056703e-09 3.3382149e-09 -390.47708 0 Loop time of 0.72955 on 1 procs for 797 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476417573 -390.47708425 -390.47708425 Force two-norm initial, final = 0.244204 1.57331e-11 Force max component initial, final = 0.220394 6.07255e-12 Final line search alpha, max atom move = 1 6.07255e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62527 | 0.62527 | 0.62527 | 0.0 | 85.71 Neigh | 0.023051 | 0.023051 | 0.023051 | 0.0 | 3.16 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 2.78 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.11 Other | | 0.06 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 839596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839596 -390.45193 -390.45193 97.639459 52.148837 -14.587205 255.35674 -390.45193 0 839600 -390.45209 -390.45209 -77.010654 -165.15051 -211.49184 145.61039 -390.45209 0 839700 -390.45311 -390.45311 2.0316162 2.0703008 7.0304592 -3.0059115 -390.45311 0 839800 -390.45313 -390.45313 -3.3841437 -3.4988168 -4.2503895 -2.4032247 -390.45313 0 839900 -390.45313 -390.45313 -0.11003753 0.10174172 -0.47887703 0.04702272 -390.45313 0 840000 -390.45313 -390.45313 0.0065643936 0.0018426506 0.0095682422 0.008282288 -390.45313 0 840100 -390.45313 -390.45313 0.0023952421 0.01196405 -0.007518301 0.0027399767 -390.45313 0 840200 -390.45313 -390.45313 -0.00065090013 -0.00025922417 -0.0010092165 -0.00068425975 -390.45313 0 840284 -390.45313 -390.45313 5.6993468e-05 0.00013010145 1.1364436e-06 3.9742508e-05 -390.45313 0 Loop time of 0.660832 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451933525 -390.453130261 -390.453130261 Force two-norm initial, final = 0.324814 2.68798e-07 Force max component initial, final = 0.303701 1.54771e-07 Final line search alpha, max atom move = 1 1.54771e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55287 | 0.55287 | 0.55287 | 0.0 | 83.66 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 5.19 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 2.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.10 Other | | 0.05386 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 84 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 : 840284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840284 -390.41749 -390.41749 93.946895 46.322031 -40.798542 276.3172 -390.41749 0 840300 -390.41869 -390.41869 -19.627465 -16.055541 -43.681837 0.8549827 -390.41869 0 840400 -390.4189 -390.4189 7.8487711 22.299007 -1.0861053 2.3334122 -390.4189 0 840500 -390.41891 -390.41891 0.040901759 0.06775229 -0.036880392 0.091833379 -390.41891 0 840600 -390.41891 -390.41891 -0.042350555 -0.085843398 0.081239786 -0.12244805 -390.41891 0 840700 -390.41891 -390.41891 -0.060789268 -0.1460354 0.038530727 -0.074863126 -390.41891 0 840800 -390.41891 -390.41891 -0.018581351 -0.018842344 -0.019045804 -0.017855903 -390.41891 0 840888 -390.41891 -390.41891 -0.0080107031 -0.024927309 -0.0042450772 0.0051402766 -390.41891 0 Loop time of 0.560823 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.41749316 -390.418909602 -390.418909602 Force two-norm initial, final = 0.354325 3.17914e-05 Force max component initial, final = 0.328701 2.96599e-05 Final line search alpha, max atom move = 1 2.96599e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47434 | 0.47434 | 0.47434 | 0.0 | 84.58 Neigh | 0.023987 | 0.023987 | 0.023987 | 0.0 | 4.28 Comm | 0.015752 | 0.015752 | 0.015752 | 0.0 | 2.81 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.11 Other | | 0.04602 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 60 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 : 840888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840888 -390.37483 -390.37483 106.51357 13.034195 -38.870156 345.37666 -390.37483 0 840900 -390.37674 -390.37674 -6.8451399 -12.033081 -14.494766 5.9924276 -390.37674 0 841000 -390.37719 -390.37719 -1.847507 2.8980006 -11.496149 3.0556276 -390.37719 0 841100 -390.3772 -390.3772 -0.23388944 -0.65897777 -0.033770907 -0.0089196389 -390.3772 0 841200 -390.3772 -390.3772 0.18634168 0.44039225 -0.003516123 0.1221489 -390.3772 0 841300 -390.3772 -390.3772 -0.1016623 -0.11890688 -0.041752628 -0.1443274 -390.3772 0 841400 -390.3772 -390.3772 -0.0037766501 -0.009597729 -0.0049642547 0.0032320333 -390.3772 0 841500 -390.3772 -390.3772 -0.0023450279 -0.0017403982 -0.0023704875 -0.0029241981 -390.3772 0 841600 -390.3772 -390.3772 5.5508077e-05 1.1336816e-05 1.4339926e-05 0.00014084749 -390.3772 0 841700 -390.3772 -390.3772 3.5215238e-07 9.1088701e-06 -6.491835e-06 -1.560578e-06 -390.3772 0 841800 -390.3772 -390.3772 5.4988703e-09 6.4616189e-09 5.703331e-09 4.3316609e-09 -390.3772 0 841898 -390.3772 -390.3772 -1.0243297e-10 -1.0635265e-09 5.4659717e-10 2.0963044e-10 -390.3772 0 Loop time of 0.896595 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374830843 -390.37720342 -390.37720342 Force two-norm initial, final = 0.437868 1.73644e-12 Force max component initial, final = 0.410937 1.26585e-12 Final line search alpha, max atom move = 1 1.26585e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77242 | 0.77242 | 0.77242 | 0.0 | 86.15 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 2.47 Comm | 0.02499 | 0.02499 | 0.02499 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.11 Other | | 0.0759 | | | 8.47 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 53 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 : 841898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841898 -390.32991 -390.32991 145.41943 -13.521672 -5.9035729 455.68355 -390.32991 0 841900 -390.33012 -390.33012 -9.5339961 22.705662 30.751301 -82.058952 -390.33012 0 842000 -390.33442 -390.33442 -4.2942627 -25.840887 -0.299678 13.257777 -390.33442 0 842100 -390.33444 -390.33444 -0.00096945624 0.88580541 -1.5310667 0.64235294 -390.33444 0 842200 -390.33444 -390.33444 0.059317892 0.23087708 0.23274286 -0.28566627 -390.33444 0 842300 -390.33444 -390.33444 0.019689079 0.017602161 0.013748676 0.027716399 -390.33444 0 842364 -390.33444 -390.33444 0.0004346309 -0.0024901029 0.001062716 0.0027312796 -390.33444 0 Loop time of 0.468347 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329913344 -390.33444441 -390.33444441 Force two-norm initial, final = 0.575246 6.63393e-06 Force max component initial, final = 0.542323 3.25008e-06 Final line search alpha, max atom move = 1 3.25008e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38455 | 0.38455 | 0.38455 | 0.0 | 82.11 Neigh | 0.030045 | 0.030045 | 0.030045 | 0.0 | 6.42 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 3.02 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.11 Other | | 0.039 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 72 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 : 842364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842364 -390.29143 -390.29143 191.27755 8.8342212 37.904315 527.09412 -390.29143 0 842400 -390.29716 -390.29716 12.803337 -48.017791 65.549002 20.878798 -390.29716 0 842500 -390.29764 -390.29764 -3.5490032 -3.1465686 -3.0588722 -4.441569 -390.29764 0 842600 -390.29765 -390.29765 -0.50785695 -2.1480938 0.92820978 -0.30368678 -390.29765 0 842700 -390.29765 -390.29765 0.76471845 1.5089014 0.53642239 0.24883159 -390.29765 0 842800 -390.29765 -390.29765 0.077232684 0.10493879 0.10527124 0.021488023 -390.29765 0 842900 -390.29765 -390.29765 0.066142432 0.0099292074 0.1142158 0.074282289 -390.29765 0 843000 -390.29765 -390.29765 -0.0011997563 -0.018415771 0.008805088 0.0060114146 -390.29765 0 843100 -390.29765 -390.29765 0.0050869126 0.0045823908 0.014184822 -0.0035064754 -390.29765 0 843200 -390.29765 -390.29765 -0.00053116766 -0.00042121795 -0.00063468379 -0.00053760124 -390.29765 0 843300 -390.29765 -390.29765 1.8142898e-06 3.1414318e-07 1.9278007e-06 3.2009254e-06 -390.29765 0 843400 -390.29765 -390.29765 -4.3836052e-09 -4.7028329e-08 3.4054147e-08 -1.7663353e-10 -390.29765 0 843500 -390.29765 -390.29765 -1.511248e-08 -4.2871292e-10 -2.8980084e-08 -1.5928642e-08 -390.29765 0 843537 -390.29765 -390.29765 -1.5143101e-09 -7.2785604e-10 -3.6360322e-09 -1.7904191e-10 -390.29765 0 Loop time of 1.12438 on 1 procs for 1173 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291429293 -390.297652665 -390.297652665 Force two-norm initial, final = 0.667887 4.85062e-12 Force max component initial, final = 0.627559 4.33067e-12 Final line search alpha, max atom move = 1 4.33067e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95864 | 0.95864 | 0.95864 | 0.0 | 85.26 Neigh | 0.038876 | 0.038876 | 0.038876 | 0.0 | 3.46 Comm | 0.031152 | 0.031152 | 0.031152 | 0.0 | 2.77 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.11 Other | | 0.09425 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843537 -390.26024 -390.26024 155.92886 56.903917 35.05716 375.82551 -390.26024 0 843600 -390.26337 -390.26337 11.364422 -14.540887 34.88575 13.748403 -390.26337 0 843700 -390.26344 -390.26344 0.017973514 -0.09447654 -0.081115712 0.22951279 -390.26344 0 843800 -390.26344 -390.26344 -0.76322818 -0.75432205 -0.73824075 -0.79712175 -390.26344 0 843900 -390.26344 -390.26344 -0.33726185 -0.27664053 -0.25530092 -0.47984412 -390.26344 0 844000 -390.26344 -390.26344 -0.00083704205 -0.002573178 0.011310728 -0.011248676 -390.26344 0 844100 -390.26344 -390.26344 -0.016936371 -0.015474972 -0.028161681 -0.0071724582 -390.26344 0 844200 -390.26344 -390.26344 -0.00053374722 -0.00070698281 -0.00062218405 -0.00027207478 -390.26344 0 844300 -390.26344 -390.26344 -1.0497449e-07 2.6176784e-06 -2.2948665e-06 -6.377354e-07 -390.26344 0 844400 -390.26344 -390.26344 4.5046709e-08 4.897133e-08 7.6505328e-08 9.6634696e-09 -390.26344 0 844464 -390.26344 -390.26344 4.3014553e-10 -1.9252835e-10 1.3899432e-09 9.3021764e-11 -390.26344 0 Loop time of 0.86467 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.260235766 -390.263444315 -390.263444315 Force two-norm initial, final = 0.488552 2.69862e-12 Force max component initial, final = 0.447673 1.65603e-12 Final line search alpha, max atom move = 1 1.65603e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74481 | 0.74481 | 0.74481 | 0.0 | 86.14 Neigh | 0.022506 | 0.022506 | 0.022506 | 0.0 | 2.60 Comm | 0.023914 | 0.023914 | 0.023914 | 0.0 | 2.77 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.11 Other | | 0.07234 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 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 : 844464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844464 -390.25393 -390.25393 108.17576 6.8294618 101.18509 216.51271 -390.25393 0 844500 -390.25435 -390.25435 -2.5038488 21.629924 -9.3590559 -19.782414 -390.25435 0 844600 -390.2544 -390.2544 -0.33672456 0.15693732 -0.15523248 -1.0118785 -390.2544 0 844700 -390.2544 -390.2544 -0.017052505 0.059221219 -0.050455283 -0.059923449 -390.2544 0 844800 -390.2544 -390.2544 -0.0096764247 -0.01200284 -0.0083213639 -0.0087050703 -390.2544 0 844900 -390.2544 -390.2544 0.00017851817 0.00021225407 0.00013911676 0.00018418368 -390.2544 0 845000 -390.2544 -390.2544 4.2342924e-05 4.6286322e-05 4.4324439e-05 3.641801e-05 -390.2544 0 845100 -390.2544 -390.2544 2.4072692e-07 9.2330714e-08 5.4289127e-08 5.7556092e-07 -390.2544 0 845167 -390.2544 -390.2544 -3.712871e-09 6.3750536e-08 -7.1129811e-08 -3.7593382e-09 -390.2544 0 Loop time of 0.656578 on 1 procs for 703 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 = -390.253931127 -390.254402823 -390.254402823 Force two-norm initial, final = 0.290226 1.14497e-10 Force max component initial, final = 0.257982 8.47585e-11 Final line search alpha, max atom move = 1 8.47585e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56671 | 0.56671 | 0.56671 | 0.0 | 86.31 Neigh | 0.015734 | 0.015734 | 0.015734 | 0.0 | 2.40 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 2.75 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05526 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 845167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845167 -390.21023 -390.21023 148.0866 87.578778 32.383717 324.29731 -390.21023 0 845200 -390.2126 -390.2126 -8.2631483 -11.798767 -6.3625241 -6.628154 -390.2126 0 845300 -390.2127 -390.2127 0.47826208 0.033519974 0.55101953 0.85024673 -390.2127 0 845400 -390.2127 -390.2127 -0.51727986 -1.1129878 -0.19370132 -0.24515048 -390.2127 0 845500 -390.2127 -390.2127 -0.41114033 -0.2830064 -0.62487333 -0.32554127 -390.2127 0 845600 -390.2127 -390.2127 0.020694029 0.01149215 -0.01356353 0.064153466 -390.2127 0 845700 -390.2127 -390.2127 0.013585554 0.017709409 0.014367555 0.008679699 -390.2127 0 845800 -390.2127 -390.2127 -9.0505026e-05 8.9249677e-05 0.00019712438 -0.00055788913 -390.2127 0 845900 -390.2127 -390.2127 2.4365787e-06 4.4708759e-06 5.5161975e-06 -2.6773373e-06 -390.2127 0 846000 -390.2127 -390.2127 -2.3597528e-08 1.7160277e-08 -4.9901909e-09 -8.2962669e-08 -390.2127 0 846100 -390.2127 -390.2127 -2.6825262e-09 -2.3532298e-09 -2.9347159e-09 -2.7596328e-09 -390.2127 0 846141 -390.2127 -390.2127 -1.824709e-09 -2.0229165e-09 -2.1511538e-09 -1.3000567e-09 -390.2127 0 Loop time of 0.889968 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.210233899 -390.212702869 -390.212702869 Force two-norm initial, final = 0.432507 3.89098e-12 Force max component initial, final = 0.386479 2.56414e-12 Final line search alpha, max atom move = 1 2.56414e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76816 | 0.76816 | 0.76816 | 0.0 | 86.31 Neigh | 0.021236 | 0.021236 | 0.021236 | 0.0 | 2.39 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 2.76 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.07481 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 54 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 : 846141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846141 -390.16478 -390.16478 206.88464 137.68652 51.132918 431.83446 -390.16478 0 846200 -390.16828 -390.16828 11.018636 7.0301067 7.7502401 18.275561 -390.16828 0 846300 -390.16841 -390.16841 2.0074079 1.5413698 2.4949422 1.9859118 -390.16841 0 846400 -390.16841 -390.16841 -0.3089347 -0.26854977 -0.52788993 -0.13036439 -390.16841 0 846500 -390.16841 -390.16841 -0.044020628 -0.23592225 0.039987615 0.06387275 -390.16841 0 846600 -390.16841 -390.16841 -0.040391604 -0.038448987 -0.030862368 -0.051863456 -390.16841 0 846700 -390.16841 -390.16841 -0.10615023 -0.060346067 -0.16030765 -0.097796986 -390.16841 0 846800 -390.16841 -390.16841 -0.091842584 -0.079286128 -0.047945392 -0.14829623 -390.16841 0 846900 -390.16841 -390.16841 0.0056654679 -0.00081478148 -0.043196 0.061007185 -390.16841 0 847000 -390.16841 -390.16841 -0.0006361133 -0.0031440778 -0.0020869658 0.0033227037 -390.16841 0 847100 -390.16841 -390.16841 -0.00020834441 -0.00023575013 -3.3798529e-05 -0.00035548458 -390.16841 0 847200 -390.16841 -390.16841 2.0134057e-05 -0.00014834382 9.3516872e-05 0.00011522912 -390.16841 0 847300 -390.16841 -390.16841 2.3295729e-09 -2.243989e-08 3.2669415e-08 -3.2408063e-09 -390.16841 0 847398 -390.16841 -390.16841 2.7491777e-12 7.6295955e-11 -5.1601032e-10 4.479619e-10 -390.16841 0 Loop time of 1.17633 on 1 procs for 1257 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.16478159 -390.168414835 -390.168414835 Force two-norm initial, final = 0.573081 4.64819e-12 Force max component initial, final = 0.514775 1.02451e-12 Final line search alpha, max atom move = 1 1.02451e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 86.02 Neigh | 0.032916 | 0.032916 | 0.032916 | 0.0 | 2.80 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 2.74 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.11 Other | | 0.09777 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 847398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847398 -390.12245 -390.12245 259.75132 178.70532 63.197724 537.35091 -390.12245 0 847400 -390.12268 -390.12268 -27.695271 2.3056413 26.57001 -111.96147 -390.12268 0 847500 -390.1275 -390.1275 -0.75611159 -8.647854 36.645576 -30.266057 -390.1275 0 847600 -390.12762 -390.12762 0.058100121 0.048467174 0.47254238 -0.34670919 -390.12762 0 847700 -390.12762 -390.12762 -0.037287942 -1.391227 0.84583585 0.43352733 -390.12762 0 847800 -390.12762 -390.12762 -0.0716581 -0.056379218 -0.3249131 0.16631802 -390.12762 0 847900 -390.12762 -390.12762 0.0011294092 -0.0013733376 0.0063162196 -0.0015546544 -390.12762 0 848000 -390.12762 -390.12762 -0.0064292222 -0.0064443175 -0.0045210087 -0.0083223405 -390.12762 0 848100 -390.12762 -390.12762 -0.0029596849 -0.0032421954 -0.0023888541 -0.003248005 -390.12762 0 848186 -390.12762 -390.12762 -7.8689732e-05 -0.00014029564 -0.00025164307 0.00015586952 -390.12762 0 Loop time of 0.746875 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.122451476 -390.127616221 -390.127616221 Force two-norm initial, final = 0.707105 4.14946e-07 Force max component initial, final = 0.640808 3.00239e-07 Final line search alpha, max atom move = 1 3.00239e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62845 | 0.62845 | 0.62845 | 0.0 | 84.14 Neigh | 0.0381 | 0.0381 | 0.0381 | 0.0 | 5.10 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 2.79 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.10 Other | | 0.05857 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848186 -390.09128 -390.09128 289.80981 214.93426 58.578174 595.91701 -390.09128 0 848200 -390.09596 -390.09596 -42.226083 -27.651058 47.779379 -146.80657 -390.09596 0 848300 -390.09748 -390.09748 1.7251603 1.7260402 1.6861833 1.7632575 -390.09748 0 848400 -390.0975 -390.0975 1.0595034 2.3116236 -0.1182747 0.98516133 -390.0975 0 848500 -390.0975 -390.0975 -0.28990805 -0.68170909 0.48607133 -0.67408638 -390.0975 0 848600 -390.0975 -390.0975 0.056467551 0.027048818 0.073854438 0.068499396 -390.0975 0 848700 -390.0975 -390.0975 0.0080051162 0.021095373 -0.0050070604 0.0079270359 -390.0975 0 848800 -390.0975 -390.0975 0.015926486 -0.0022331594 0.024203589 0.025809028 -390.0975 0 848900 -390.0975 -390.0975 -6.4540231e-05 -4.077499e-05 -5.0439436e-05 -0.00010240627 -390.0975 0 849000 -390.0975 -390.0975 -2.4086105e-07 -4.5953887e-07 -3.1337736e-07 5.0333099e-08 -390.0975 0 849048 -390.0975 -390.0975 -6.716444e-08 4.7703196e-08 -9.4398123e-08 -1.5479839e-07 -390.0975 0 Loop time of 0.796127 on 1 procs for 862 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 = -390.091282114 -390.09750337 -390.09750337 Force two-norm initial, final = 0.782851 2.33292e-10 Force max component initial, final = 0.711038 1.84726e-10 Final line search alpha, max atom move = 1 1.84726e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66638 | 0.66638 | 0.66638 | 0.0 | 83.70 Neigh | 0.044807 | 0.044807 | 0.044807 | 0.0 | 5.63 Comm | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.81 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.06164 | | | 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: 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 = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849048 -390.07598 -390.07598 269.72924 224.53969 34.317212 550.3308 -390.07598 0 849100 -390.08092 -390.08092 74.163666 75.291923 60.196232 87.002844 -390.08092 0 849200 -390.08123 -390.08123 -0.2285007 1.2871999 0.56231492 -2.5350169 -390.08123 0 849300 -390.08124 -390.08124 -0.33083071 -0.3514774 -0.19245899 -0.44855575 -390.08124 0 849400 -390.08124 -390.08124 -0.094896705 -0.15558316 0.23670569 -0.36581264 -390.08124 0 849500 -390.08124 -390.08124 -0.031016662 0.084818982 -0.13382689 -0.044042076 -390.08124 0 849600 -390.08124 -390.08124 -0.00063973364 -0.0077039423 -0.0016992925 0.0074840339 -390.08124 0 849619 -390.08124 -390.08124 0.00018357651 0.00092593391 -0.00014672525 -0.00022847914 -390.08124 0 Loop time of 0.516682 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075981474 -390.081237297 -390.081237297 Force two-norm initial, final = 0.729079 2.06581e-06 Force max component initial, final = 0.657092 1.10608e-06 Final line search alpha, max atom move = 1 1.10608e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43356 | 0.43356 | 0.43356 | 0.0 | 83.91 Neigh | 0.02705 | 0.02705 | 0.02705 | 0.0 | 5.24 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.85 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.10 Other | | 0.04069 | | | 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: 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 = 74 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 : 849619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849619 -390.07259 -390.07259 202.30453 196.31193 4.3991145 406.20253 -390.07259 0 849700 -390.07526 -390.07526 70.683208 49.031126 71.708295 91.310204 -390.07526 0 849800 -390.07535 -390.07535 0.69549284 -3.3239122 3.4555793 1.9548114 -390.07535 0 849900 -390.07535 -390.07535 -0.48180887 -1.2590061 -0.60713493 0.4207144 -390.07535 0 850000 -390.07535 -390.07535 0.64040883 0.97055296 0.3573075 0.59336603 -390.07535 0 850100 -390.07535 -390.07535 -6.5719522e-05 0.0025043711 -0.015627596 0.012926066 -390.07535 0 850132 -390.07535 -390.07535 0.00030597462 0.0057340179 0.0093130522 -0.014129146 -390.07535 0 Loop time of 0.496187 on 1 procs for 513 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 = -390.072589179 -390.075349991 -390.075349991 Force two-norm initial, final = 0.550978 2.75869e-05 Force max component initial, final = 0.485324 1.68824e-05 Final line search alpha, max atom move = 1 1.68824e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41292 | 0.41292 | 0.41292 | 0.0 | 83.22 Neigh | 0.027989 | 0.027989 | 0.027989 | 0.0 | 5.64 Comm | 0.014404 | 0.014404 | 0.014404 | 0.0 | 2.90 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.11 Other | | 0.04025 | | | 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: 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 = 74 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 : 850132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850132 -390.0733 -390.0733 116.13148 140.56156 -19.529526 227.36241 -390.0733 0 850200 -390.07409 -390.07409 1.5999631 5.2914906 -1.1031751 0.61157375 -390.07409 0 850300 -390.07412 -390.07412 0.39350097 0.12202665 0.24745055 0.81102571 -390.07412 0 850400 -390.07412 -390.07412 0.21775694 -0.10258281 0.77732764 -0.021473989 -390.07412 0 850500 -390.07412 -390.07412 -0.3533041 0.14543923 -0.84018333 -0.36516821 -390.07412 0 850600 -390.07412 -390.07412 0.0039104578 -0.0082221279 0.013539277 0.0064142248 -390.07412 0 850700 -390.07412 -390.07412 0.049735569 0.054809911 0.05198669 0.042410107 -390.07412 0 850800 -390.07412 -390.07412 0.0014552241 -0.0051206257 -0.0090301215 0.01851642 -390.07412 0 850900 -390.07412 -390.07412 9.7909384e-06 -5.9155743e-05 8.6027071e-05 2.5014871e-06 -390.07412 0 851000 -390.07412 -390.07412 1.4111e-07 -1.3545798e-07 1.7737574e-07 3.8141225e-07 -390.07412 0 851092 -390.07412 -390.07412 1.7312054e-08 2.5436986e-07 -1.5638615e-07 -4.6047542e-08 -390.07412 0 Loop time of 0.902192 on 1 procs for 960 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 = -390.073298408 -390.074121926 -390.074121926 Force two-norm initial, final = 0.326129 3.79823e-10 Force max component initial, final = 0.271778 3.04096e-10 Final line search alpha, max atom move = 1 3.04096e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77904 | 0.77904 | 0.77904 | 0.0 | 86.35 Neigh | 0.020301 | 0.020301 | 0.020301 | 0.0 | 2.25 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.74 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.11 Other | | 0.07697 | | | 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: 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 = 48 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 : 851092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851092 -390.07401 -390.07401 25.754696 65.876223 -40.021863 51.40973 -390.07401 0 851100 -390.07403 -390.07403 0.17013049 5.0753223 -5.5294308 0.96449989 -390.07403 0 851200 -390.07404 -390.07404 0.8939559 0.94823389 0.93687628 0.79675752 -390.07404 0 851300 -390.07404 -390.07404 -0.057049656 0.031106399 -0.058116165 -0.1441392 -390.07404 0 851400 -390.07404 -390.07404 0.0015444622 0.0014265909 0.0027831479 0.00042364773 -390.07404 0 851500 -390.07404 -390.07404 3.5880174e-05 3.957076e-05 3.9644602e-05 2.8425161e-05 -390.07404 0 851600 -390.07404 -390.07404 -2.4818563e-08 -1.2413974e-08 -3.494016e-08 -2.7101555e-08 -390.07404 0 851609 -390.07404 -390.07404 -1.1039325e-07 -9.49698e-08 -1.198279e-07 -1.1638204e-07 -390.07404 0 Loop time of 0.469343 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074008242 -390.074041013 -390.074041013 Force two-norm initial, final = 0.111199 2.3027e-10 Force max component initial, final = 0.0787657 1.43293e-10 Final line search alpha, max atom move = 1 1.43293e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 87.38 Neigh | 0.0073011 | 0.0073011 | 0.0073011 | 0.0 | 1.56 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 2.64 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.03886 | | | 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 851609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851609 -390.07417 -390.07417 -66.478066 -17.253088 -59.293565 -122.88754 -390.07417 0 851700 -390.0745 -390.0745 0.8445829 1.2500504 2.2836884 -0.99999009 -390.0745 0 851800 -390.0745 -390.0745 1.2997315 2.3646271 0.7286731 0.80589412 -390.0745 0 851900 -390.0745 -390.0745 -1.0561811 -0.82208995 0.07783919 -2.4242925 -390.0745 0 852000 -390.0745 -390.0745 -0.023744243 -0.035375497 -0.011300717 -0.024556516 -390.0745 0 852100 -390.0745 -390.0745 0.02071916 0.0022613593 0.049675428 0.010220693 -390.0745 0 852200 -390.0745 -390.0745 0.010761633 0.0059843809 0.016507215 0.0097933041 -390.0745 0 852300 -390.0745 -390.0745 0.011557516 0.02729615 -0.00043256732 0.0078089649 -390.0745 0 852400 -390.0745 -390.0745 0.00069158845 0.0014023989 -0.00051183833 0.0011842047 -390.0745 0 852500 -390.0745 -390.0745 1.3592629e-09 -9.3128394e-07 9.8657653e-07 -5.1214799e-08 -390.0745 0 852523 -390.0745 -390.0745 -8.1009439e-09 2.7316265e-08 -4.8116416e-08 -3.5026799e-09 -390.0745 0 Loop time of 0.835214 on 1 procs for 914 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074172621 -390.074503946 -390.074503946 Force two-norm initial, final = 0.169331 6.15854e-10 Force max component initial, final = 0.14694 1.16269e-10 Final line search alpha, max atom move = 1 1.16269e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72663 | 0.72663 | 0.72663 | 0.0 | 87.00 Neigh | 0.016011 | 0.016011 | 0.016011 | 0.0 | 1.92 Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 2.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.0689 | | | 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: 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 = 38 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 : 852523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852523 -390.0762 -390.0762 -152.84406 -85.956496 -75.188324 -297.38735 -390.0762 0 852600 -390.07793 -390.07793 2.1337924 6.7924272 -3.9065641 3.5155142 -390.07793 0 852700 -390.07798 -390.07798 -1.5553761 -0.2287334 -1.2454979 -3.1918971 -390.07798 0 852800 -390.07798 -390.07798 0.60752128 0.17738855 0.4116754 1.2334999 -390.07798 0 852900 -390.07798 -390.07798 0.081654456 0.086879309 0.11048331 0.047600751 -390.07798 0 853000 -390.07798 -390.07798 0.10311776 0.13431216 0.18298822 -0.0079470911 -390.07798 0 853100 -390.07798 -390.07798 0.077924073 0.050897338 0.040049708 0.14282517 -390.07798 0 853200 -390.07798 -390.07798 0.059957142 0.0065818564 0.063233657 0.11005591 -390.07798 0 853300 -390.07798 -390.07798 -0.00012769388 -4.3093191e-05 -0.00072422477 0.00038423632 -390.07798 0 853400 -390.07798 -390.07798 -3.5674197e-05 -0.0003187235 0.00072535055 -0.00051364964 -390.07798 0 853500 -390.07798 -390.07798 -6.6794798e-07 -1.2562723e-06 -2.6827681e-07 -4.792948e-07 -390.07798 0 853600 -390.07798 -390.07798 2.0158296e-09 -3.8976236e-08 8.7207759e-08 -4.2184034e-08 -390.07798 0 853616 -390.07798 -390.07798 -2.3799195e-08 -2.5991103e-08 -2.4561476e-08 -2.0845007e-08 -390.07798 0 Loop time of 1.00854 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07619648 -390.077983449 -390.077983449 Force two-norm initial, final = 0.390909 6.87976e-11 Force max component initial, final = 0.355535 3.1062e-11 Final line search alpha, max atom move = 1 3.1062e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87191 | 0.87191 | 0.87191 | 0.0 | 86.45 Neigh | 0.024281 | 0.024281 | 0.024281 | 0.0 | 2.41 Comm | 0.027568 | 0.027568 | 0.027568 | 0.0 | 2.73 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.11 Other | | 0.08349 | | | 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: 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 = 62 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 : 853616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853616 -390.08577 -390.08577 -239.61723 -148.67751 -96.229198 -473.94497 -390.08577 0 853700 -390.09008 -390.09008 -4.441875 -4.8991835 -8.5739438 0.14750217 -390.09008 0 853800 -390.0902 -390.0902 7.5545512 7.4150456 3.7184126 11.530195 -390.0902 0 853900 -390.0902 -390.0902 1.2168591 1.7488599 1.0315433 0.87017424 -390.0902 0 854000 -390.0902 -390.0902 0.0011376353 -0.0074060749 0.04324602 -0.032427039 -390.0902 0 854100 -390.0902 -390.0902 0.0019286235 0.0020946322 0.0014583896 0.0022328488 -390.0902 0 854200 -390.0902 -390.0902 9.2604591e-05 0.00018312769 -0.00019464066 0.00028932673 -390.0902 0 854300 -390.0902 -390.0902 6.6414987e-07 -9.5015427e-07 1.7268203e-06 1.2157836e-06 -390.0902 0 854400 -390.0902 -390.0902 1.9560466e-09 -3.5474415e-10 -8.8681088e-09 1.5090993e-08 -390.0902 0 854500 -390.0902 -390.0902 2.3607245e-10 -1.0087143e-09 2.7488496e-10 1.4420467e-09 -390.0902 0 854506 -390.0902 -390.0902 -5.9747777e-10 -6.5181532e-10 1.4016192e-10 -1.2807799e-09 -390.0902 0 Loop time of 0.876961 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.085766784 -390.090204005 -390.090204005 Force two-norm initial, final = 0.619631 1.96957e-12 Force max component initial, final = 0.566391 1.53047e-12 Final line search alpha, max atom move = 1 1.53047e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73791 | 0.73791 | 0.73791 | 0.0 | 84.14 Neigh | 0.04241 | 0.04241 | 0.04241 | 0.0 | 4.84 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.92 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.10 Other | | 0.06995 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854506 -390.11042 -390.11042 -308.28184 -197.30288 -117.17055 -610.37208 -390.11042 0 854600 -390.11718 -390.11718 8.4398582 22.779963 -7.023797 9.5634087 -390.11718 0 854700 -390.11724 -390.11724 -3.8669569 -3.4217746 -4.5416535 -3.6374426 -390.11724 0 854800 -390.11724 -390.11724 0.047287279 -0.22106663 0.32247116 0.040457308 -390.11724 0 854900 -390.11724 -390.11724 -0.017376795 -0.11006725 0.05453596 0.0034009031 -390.11724 0 855000 -390.11724 -390.11724 -0.056616039 -0.066793715 -0.056007032 -0.047047368 -390.11724 0 855100 -390.11724 -390.11724 -0.0013986426 -0.0023785904 -0.0039735844 0.0021562469 -390.11724 0 855200 -390.11724 -390.11724 -4.6151309e-05 -0.00011471014 -0.00016828901 0.00014454522 -390.11724 0 855300 -390.11724 -390.11724 -3.8814436e-08 2.8706416e-07 -4.1393988e-07 1.0432411e-08 -390.11724 0 855363 -390.11724 -390.11724 3.0185869e-07 2.0669555e-07 4.0602762e-07 2.9285291e-07 -390.11724 0 Loop time of 0.792765 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.110422684 -390.117243701 -390.117243701 Force two-norm initial, final = 0.798389 6.51642e-10 Force max component initial, final = 0.728968 4.84566e-10 Final line search alpha, max atom move = 1 4.84566e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66799 | 0.66799 | 0.66799 | 0.0 | 84.26 Neigh | 0.039238 | 0.039238 | 0.039238 | 0.0 | 4.95 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 2.92 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06136 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855363 -390.15318 -390.15318 -337.43824 -214.45184 -126.11746 -671.74543 -390.15318 0 855400 -390.15961 -390.15961 0.17056801 45.718827 25.167817 -70.374939 -390.15961 0 855500 -390.16023 -390.16023 -1.7647617 3.098849 -5.2197025 -3.1734316 -390.16023 0 855600 -390.16027 -390.16027 -1.9714854 -3.0871621 -1.3516818 -1.4756124 -390.16027 0 855700 -390.16027 -390.16027 0.77557355 1.9585808 0.033457792 0.33468199 -390.16027 0 855800 -390.16027 -390.16027 0.36320232 0.40978213 0.83436009 -0.15453527 -390.16027 0 855900 -390.16027 -390.16027 0.12066601 0.18699522 0.12155782 0.053445 -390.16027 0 856000 -390.16027 -390.16027 0.092218255 0.10437222 0.13858525 0.033697295 -390.16027 0 856100 -390.16027 -390.16027 0.0021257473 0.0028134179 0.0059484528 -0.0023846287 -390.16027 0 856200 -390.16027 -390.16027 0.0017379145 0.0016120888 0.0019095146 0.0016921401 -390.16027 0 856300 -390.16027 -390.16027 0.00027790199 -0.00033866764 0.00077699325 0.00039538036 -390.16027 0 856400 -390.16027 -390.16027 1.8843864e-05 -1.5894413e-05 2.3481098e-05 4.8944907e-05 -390.16027 0 856500 -390.16027 -390.16027 -5.5530459e-08 -4.7852251e-08 -5.0744628e-08 -6.7994499e-08 -390.16027 0 856600 -390.16027 -390.16027 -3.0439602e-08 1.7803451e-08 -6.4617222e-08 -4.4505035e-08 -390.16027 0 856700 -390.16027 -390.16027 8.1421494e-10 -2.1552734e-09 -3.9533707e-10 4.9932552e-09 -390.16027 0 856750 -390.16027 -390.16027 -1.0231581e-09 -3.129272e-09 -6.7391494e-10 7.3371277e-10 -390.16027 0 Loop time of 1.27431 on 1 procs for 1387 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.153180974 -390.160269638 -390.160269638 Force two-norm initial, final = 0.877356 4.06798e-12 Force max component initial, final = 0.801667 3.73223e-12 Final line search alpha, max atom move = 1 3.73223e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 85.54 Neigh | 0.045465 | 0.045465 | 0.045465 | 0.0 | 3.57 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 2.87 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.11 Other | | 0.1005 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 117 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 : 856750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856750 -390.20891 -390.20891 -323.26652 -201.21119 -115.67347 -652.9149 -390.20891 0 856800 -390.21444 -390.21444 12.409219 -46.461403 33.832711 49.85635 -390.21444 0 856900 -390.21461 -390.21461 -14.934981 -13.624855 -12.523789 -18.656299 -390.21461 0 857000 -390.21462 -390.21462 -0.29968933 0.32113913 -0.99559151 -0.22461559 -390.21462 0 857100 -390.21462 -390.21462 -0.52233506 0.0822327 -0.48600412 -1.1632338 -390.21462 0 857200 -390.21462 -390.21462 0.14370405 0.087407449 0.2856281 0.058076599 -390.21462 0 857300 -390.21462 -390.21462 0.24175038 0.30944821 0.3888299 0.026973038 -390.21462 0 857400 -390.21462 -390.21462 0.26361099 0.56977355 0.36124644 -0.140187 -390.21462 0 857500 -390.21462 -390.21462 0.11623837 0.055645474 0.14155036 0.15151926 -390.21462 0 857600 -390.21462 -390.21462 0.017250554 0.006473402 0.023190402 0.022087858 -390.21462 0 857700 -390.21462 -390.21462 0.0030568945 0.0037179891 0.0044542768 0.00099841747 -390.21462 0 857800 -390.21462 -390.21462 0.0003824543 0.00040637788 0.00019701182 0.00054397321 -390.21462 0 857900 -390.21462 -390.21462 -2.4389904e-06 -5.3862835e-06 -1.0491899e-05 8.5612114e-06 -390.21462 0 858000 -390.21462 -390.21462 4.0804989e-08 4.6972368e-08 6.0104329e-08 1.5338271e-08 -390.21462 0 858100 -390.21462 -390.21462 1.4158284e-09 2.0079245e-09 3.5703354e-09 -1.3307749e-09 -390.21462 0 858106 -390.21462 -390.21462 -4.9072913e-09 -6.5498785e-09 -5.8616821e-09 -2.3103134e-09 -390.21462 0 Loop time of 1.29153 on 1 procs for 1356 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.208911225 -390.214619685 -390.214619685 Force two-norm initial, final = 0.849163 1.09106e-11 Force max component initial, final = 0.778652 7.80735e-12 Final line search alpha, max atom move = 1 7.80735e-12 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 86.09 Neigh | 0.037477 | 0.037477 | 0.037477 | 0.0 | 2.90 Comm | 0.034873 | 0.034873 | 0.034873 | 0.0 | 2.70 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.11 Other | | 0.1057 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 85 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 : 858106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858106 -390.26927 -390.26927 -274.67611 -163.69946 -85.962157 -574.36673 -390.26927 0 858200 -390.27336 -390.27336 20.11533 18.246579 33.42699 8.6724213 -390.27336 0 858300 -390.27338 -390.27338 1.0902372 1.1226314 0.58772405 1.5603562 -390.27338 0 858400 -390.27338 -390.27338 0.66605934 1.0604741 0.33057828 0.60712561 -390.27338 0 858500 -390.27338 -390.27338 0.19551216 0.53298958 -0.095873075 0.14941997 -390.27338 0 858600 -390.27338 -390.27338 0.093251946 0.079415386 0.10343728 0.096903174 -390.27338 0 858700 -390.27338 -390.27338 0.046906228 0.039136743 0.29126486 -0.18968291 -390.27338 0 858800 -390.27338 -390.27338 -0.030555853 -0.041487879 -0.015679248 -0.034500432 -390.27338 0 858900 -390.27338 -390.27338 -0.00015261709 -0.00051028314 -0.00053672505 0.00058915692 -390.27338 0 859000 -390.27338 -390.27338 -0.00025509953 -0.0002604413 -0.00022323444 -0.00028162286 -390.27338 0 859100 -390.27338 -390.27338 2.0966085e-05 9.8982217e-05 0.00015624575 -0.00019232971 -390.27338 0 859200 -390.27338 -390.27338 7.3902892e-07 1.7020226e-06 1.8049087e-06 -1.2898445e-06 -390.27338 0 859300 -390.27338 -390.27338 -1.5119154e-08 -2.6903532e-08 7.7489793e-08 -9.5943723e-08 -390.27338 0 859365 -390.27338 -390.27338 3.2359976e-09 -1.4841286e-09 4.2719531e-09 6.9201684e-09 -390.27338 0 Loop time of 1.14842 on 1 procs for 1259 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 = -390.269267139 -390.273384197 -390.273384197 Force two-norm initial, final = 0.740813 1.26229e-11 Force max component initial, final = 0.684593 8.24797e-12 Final line search alpha, max atom move = 1 8.24797e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99551 | 0.99551 | 0.99551 | 0.0 | 86.69 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.23 Comm | 0.03101 | 0.03101 | 0.03101 | 0.0 | 2.70 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.12 Other | | 0.09479 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 62 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 : 859365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859365 -390.32845 -390.32845 -222.61315 -104.69725 -57.547012 -505.59518 -390.32845 0 859400 -390.3316 -390.3316 7.037933 28.457589 21.723016 -29.066806 -390.3316 0 859500 -390.3318 -390.3318 -1.0499174 1.4330521 -6.216285 1.6334807 -390.3318 0 859600 -390.3318 -390.3318 -0.93478633 -0.81645705 -0.29888531 -1.6890166 -390.3318 0 859700 -390.3318 -390.3318 -0.14952922 -0.058421641 -0.21941822 -0.17074779 -390.3318 0 859800 -390.3318 -390.3318 -0.099901947 -0.078551039 0.11070967 -0.33186447 -390.3318 0 859900 -390.3318 -390.3318 -0.20164217 -0.019369012 -0.25634144 -0.32921605 -390.3318 0 860000 -390.3318 -390.3318 -0.13123536 -0.32757145 -0.068077934 0.0019432943 -390.3318 0 860100 -390.3318 -390.3318 -0.023496012 0.046793463 0.026226928 -0.14350843 -390.3318 0 860200 -390.3318 -390.3318 -0.014582366 0.0077633766 -0.034500976 -0.0170095 -390.3318 0 860300 -390.3318 -390.3318 -0.023432789 -0.019163112 -0.016113427 -0.035021827 -390.3318 0 860400 -390.3318 -390.3318 -0.044873619 -0.05751489 -0.063564696 -0.013541271 -390.3318 0 860500 -390.3318 -390.3318 -0.00017651397 -0.0015255066 0.00045690519 0.00053905952 -390.3318 0 860588 -390.3318 -390.3318 -8.6035585e-06 6.8417102e-06 -5.7411255e-06 -2.691126e-05 -390.3318 0 Loop time of 1.21178 on 1 procs for 1223 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.328454359 -390.331800006 -390.331800006 Force two-norm initial, final = 0.639913 5.55038e-08 Force max component initial, final = 0.602366 3.2063e-08 Final line search alpha, max atom move = 1 3.2063e-08 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0423 | 1.0423 | 1.0423 | 0.0 | 86.02 Neigh | 0.03144 | 0.03144 | 0.03144 | 0.0 | 2.59 Comm | 0.033158 | 0.033158 | 0.033158 | 0.0 | 2.74 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.11 Other | | 0.1033 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 88 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 : 860588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860588 -390.38578 -390.38578 -200.48821 -24.331754 -52.14864 -524.98423 -390.38578 0 860600 -390.38939 -390.38939 -17.216859 -21.756925 37.661259 -67.554912 -390.38939 0 860700 -390.39019 -390.39019 -1.465379 -2.8374914 -1.6189165 0.060271 -390.39019 0 860800 -390.39019 -390.39019 0.17414811 0.11417992 0.61176395 -0.20349953 -390.39019 0 860900 -390.39019 -390.39019 0.17976799 -0.09848562 0.26144118 0.37634841 -390.39019 0 861000 -390.39019 -390.39019 -0.010978773 -0.02204369 0.0065216934 -0.017414323 -390.39019 0 861100 -390.39019 -390.39019 -0.00023343911 -0.0032279332 -0.0041943767 0.0067219926 -390.39019 0 861200 -390.39019 -390.39019 -2.6564729e-06 -9.8290751e-05 4.7606508e-05 4.2714824e-05 -390.39019 0 861300 -390.39019 -390.39019 1.9081069e-09 4.1846141e-08 1.0810923e-07 -1.4423105e-07 -390.39019 0 861400 -390.39019 -390.39019 -2.7233648e-09 -5.155637e-09 -2.1127507e-08 1.811305e-08 -390.39019 0 861451 -390.39019 -390.39019 1.8289204e-09 2.576609e-08 -9.5100731e-09 -1.0769256e-08 -390.39019 0 Loop time of 0.784368 on 1 procs for 863 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 = -390.385775397 -390.390194765 -390.390194765 Force two-norm initial, final = 0.652663 3.57236e-11 Force max component initial, final = 0.625248 3.06722e-11 Final line search alpha, max atom move = 1 3.06722e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67427 | 0.67427 | 0.67427 | 0.0 | 85.96 Neigh | 0.025037 | 0.025037 | 0.025037 | 0.0 | 3.19 Comm | 0.021186 | 0.021186 | 0.021186 | 0.0 | 2.70 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.11 Other | | 0.06286 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 62 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 : 861451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861451 -390.44822 -390.44822 -228.89932 -24.593473 -53.77608 -608.32841 -390.44822 0 861500 -390.45401 -390.45401 17.113079 40.890639 22.04222 -11.593623 -390.45401 0 861600 -390.45429 -390.45429 -2.3330932 -3.227938 -7.5219299 3.7505883 -390.45429 0 861700 -390.4543 -390.4543 0.0073989245 1.4024106 -0.5549142 -0.8252996 -390.4543 0 861800 -390.45431 -390.45431 -0.019369747 -0.15728354 -0.0070655237 0.10623982 -390.45431 0 861900 -390.45431 -390.45431 0.0043646959 0.0099563883 0.00053761598 0.0026000834 -390.45431 0 862000 -390.45431 -390.45431 4.599043e-07 -6.9725378e-05 7.8397931e-05 -7.2928408e-06 -390.45431 0 862100 -390.45431 -390.45431 6.1643529e-06 8.1901131e-06 7.8769144e-06 2.4260312e-06 -390.45431 0 862200 -390.45431 -390.45431 -7.1923444e-08 -1.5401471e-08 -3.9421039e-08 -1.6094782e-07 -390.45431 0 862212 -390.45431 -390.45431 -7.0358323e-07 -7.6590279e-07 -6.4940507e-07 -6.9544184e-07 -390.45431 0 Loop time of 0.731819 on 1 procs for 761 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 = -390.448222758 -390.454305036 -390.454305036 Force two-norm initial, final = 0.756053 1.45804e-09 Force max component initial, final = 0.724234 9.11333e-10 Final line search alpha, max atom move = 1 9.11333e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60736 | 0.60736 | 0.60736 | 0.0 | 82.99 Neigh | 0.047122 | 0.047122 | 0.047122 | 0.0 | 6.44 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 2.85 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.10 Other | | 0.05562 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862212 -390.51698 -390.51698 -204.90442 -50.373585 -26.024814 -538.31486 -390.51698 0 862300 -390.5213 -390.5213 -4.1228559 -3.2595735 -4.450351 -4.6586431 -390.5213 0 862400 -390.52132 -390.52132 -0.053554419 -1.1365221 0.77102015 0.20483866 -390.52132 0 862500 -390.52132 -390.52132 0.4485395 0.66777586 0.53869081 0.13915185 -390.52132 0 862600 -390.52132 -390.52132 0.1380813 0.2784702 0.19725082 -0.061477128 -390.52132 0 862700 -390.52132 -390.52132 -0.00021676116 -0.0017959442 0.00054732806 0.00059833271 -390.52132 0 862796 -390.52132 -390.52132 9.0905639e-07 1.5031301e-06 6.1256873e-06 -4.9016483e-06 -390.52132 0 Loop time of 0.592282 on 1 procs for 584 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 = -390.516980239 -390.521322925 -390.521322925 Force two-norm initial, final = 0.669351 1.10535e-08 Force max component initial, final = 0.640609 7.28662e-09 Final line search alpha, max atom move = 1 7.28662e-09 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50068 | 0.50068 | 0.50068 | 0.0 | 84.53 Neigh | 0.027702 | 0.027702 | 0.027702 | 0.0 | 4.68 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 2.71 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.04713 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 862796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862796 -390.5809 -390.5809 -196.17731 -84.501039 -28.25365 -475.77725 -390.5809 0 862800 -390.58164 -390.58164 -573.34754 -694.37194 -803.10764 -222.56302 -390.58164 0 862900 -390.58427 -390.58427 5.4954594 -0.028164778 9.7684024 6.7461407 -390.58427 0 863000 -390.58433 -390.58433 -0.030782509 0.029347993 -0.00072358208 -0.12097194 -390.58433 0 863100 -390.58433 -390.58433 0.073072783 0.063542695 0.059864385 0.095811269 -390.58433 0 863200 -390.58433 -390.58433 -0.0052159246 -0.080490145 -0.03460002 0.099442391 -390.58433 0 863300 -390.58433 -390.58433 0.0065768897 0.0031205037 0.002976582 0.013633583 -390.58433 0 863400 -390.58433 -390.58433 -4.266725e-05 -3.3238476e-05 -2.8514963e-05 -6.624831e-05 -390.58433 0 863500 -390.58433 -390.58433 1.4911773e-08 4.6771815e-07 -1.9900867e-06 1.5671039e-06 -390.58433 0 863600 -390.58433 -390.58433 4.6296882e-10 2.6166482e-09 -1.7001238e-09 4.7238208e-10 -390.58433 0 863694 -390.58433 -390.58433 1.2026889e-09 1.7299627e-09 1.3526473e-09 5.2545673e-10 -390.58433 0 Loop time of 0.84128 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580903013 -390.58433005 -390.58433005 Force two-norm initial, final = 0.597084 2.83921e-12 Force max component initial, final = 0.565998 2.05719e-12 Final line search alpha, max atom move = 1 2.05719e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72361 | 0.72361 | 0.72361 | 0.0 | 86.01 Neigh | 0.027404 | 0.027404 | 0.027404 | 0.0 | 3.26 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 2.67 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.06672 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 863694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863694 -390.6361 -390.6361 -208.83395 -104.97525 -58.138613 -463.388 -390.6361 0 863700 -390.63807 -390.63807 164.43603 87.226795 52.330923 353.75038 -390.63807 0 863800 -390.63933 -390.63933 3.5563618 13.454472 -2.766451 -0.018935166 -390.63933 0 863900 -390.63936 -390.63936 0.95752348 1.0879803 1.5508274 0.23376279 -390.63936 0 864000 -390.63936 -390.63936 0.76868873 -0.12491677 0.72397675 1.7070062 -390.63936 0 864100 -390.63936 -390.63936 0.046504272 0.10777203 0.024021863 0.0077189239 -390.63936 0 864200 -390.63936 -390.63936 0.022745628 0.011793779 0.034016472 0.022426632 -390.63936 0 864300 -390.63936 -390.63936 0.015732159 0.011173571 0.018147851 0.017875055 -390.63936 0 864400 -390.63936 -390.63936 0.001278679 0.0011440746 0.0044668864 -0.0017749239 -390.63936 0 864500 -390.63936 -390.63936 6.0828468e-05 0.00052334296 -0.00030179189 -3.9065663e-05 -390.63936 0 864600 -390.63936 -390.63936 2.7538313e-05 4.5101128e-05 1.8383558e-05 1.9130253e-05 -390.63936 0 864700 -390.63936 -390.63936 1.4260093e-05 1.7973802e-05 1.2023669e-05 1.2782809e-05 -390.63936 0 864800 -390.63936 -390.63936 1.4963803e-07 -1.5560866e-06 1.2446567e-06 7.6034398e-07 -390.63936 0 864900 -390.63936 -390.63936 1.8320576e-08 3.4707166e-08 6.2727645e-09 1.3981797e-08 -390.63936 0 864950 -390.63936 -390.63936 -5.6659032e-10 -3.0132547e-10 -1.497221e-09 9.8775544e-11 -390.63936 0 Loop time of 1.19752 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.636095647 -390.639358492 -390.639358492 Force two-norm initial, final = 0.588444 2.78394e-12 Force max component initial, final = 0.551078 1.77983e-12 Final line search alpha, max atom move = 1 1.77983e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 86.47 Neigh | 0.03228 | 0.03228 | 0.03228 | 0.0 | 2.70 Comm | 0.031822 | 0.031822 | 0.031822 | 0.0 | 2.66 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.11 Other | | 0.09638 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 864950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864950 -390.6788 -390.6788 -160.12208 -95.025213 -32.447173 -352.89385 -390.6788 0 865000 -390.68027 -390.68027 17.48272 21.128535 36.439237 -5.1196126 -390.68027 0 865100 -390.68039 -390.68039 9.6266698 9.9047887 14.505002 4.4702189 -390.68039 0 865200 -390.6804 -390.6804 -0.16414545 0.74020425 -1.6313134 0.39867275 -390.6804 0 865300 -390.6804 -390.6804 -0.36425109 0.44162524 -1.1263023 -0.40807621 -390.6804 0 865400 -390.6804 -390.6804 -0.04113357 -0.0058204219 -0.094510199 -0.02307009 -390.6804 0 865500 -390.6804 -390.6804 0.0029669908 0.020273753 0.0081620106 -0.019534791 -390.6804 0 865600 -390.6804 -390.6804 0.00010909629 3.7008853e-05 6.6303463e-05 0.00022397656 -390.6804 0 865700 -390.6804 -390.6804 -2.600081e-07 1.1595482e-05 3.2966834e-05 -4.534234e-05 -390.6804 0 865800 -390.6804 -390.6804 -1.1005861e-07 -2.7106955e-07 -1.7839113e-08 -4.1267173e-08 -390.6804 0 865900 -390.6804 -390.6804 6.5215789e-09 1.0112476e-08 8.9312822e-09 5.2097831e-10 -390.6804 0 865910 -390.6804 -390.6804 2.8217046e-09 3.928232e-09 2.1939183e-09 2.3429634e-09 -390.6804 0 Loop time of 1.04086 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.67879947 -390.680402416 -390.680402416 Force two-norm initial, final = 0.448538 1.03212e-11 Force max component initial, final = 0.419528 4.66859e-12 Final line search alpha, max atom move = 1 4.66859e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81966 | 0.81966 | 0.81966 | 0.0 | 78.75 Neigh | 0.10701 | 0.10701 | 0.10701 | 0.0 | 10.28 Comm | 0.031853 | 0.031853 | 0.031853 | 0.0 | 3.06 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.10 Other | | 0.08109 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 264 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865910 -390.70116 -390.70116 -104.11537 -109.317 2.5951504 -205.62426 -390.70116 0 866000 -390.70157 -390.70157 -0.77567874 -2.7627693 -4.2924662 4.7281993 -390.70157 0 866100 -390.70158 -390.70158 0.1153331 0.11988028 0.065662897 0.16045614 -390.70158 0 866200 -390.70158 -390.70158 0.0033284869 0.0042836652 -0.00031538455 0.0060171801 -390.70158 0 866300 -390.70158 -390.70158 0.0011750803 0.0001277603 0.0013161771 0.0020813035 -390.70158 0 866400 -390.70158 -390.70158 -1.786858e-08 9.5335971e-09 -1.781583e-07 1.1501896e-07 -390.70158 0 866500 -390.70158 -390.70158 -1.1263635e-07 -4.0870219e-08 -1.9573078e-07 -1.0130806e-07 -390.70158 0 866600 -390.70158 -390.70158 2.2536606e-10 4.5019078e-11 9.079862e-10 -2.7690711e-10 -390.70158 0 866621 -390.70158 -390.70158 -3.0598964e-09 -6.8629614e-09 -1.0078949e-09 -1.3088328e-09 -390.70158 0 Loop time of 0.743394 on 1 procs for 711 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 = -390.70115886 -390.70157827 -390.70157827 Force two-norm initial, final = 0.281525 8.54243e-12 Force max component initial, final = 0.244391 8.15609e-12 Final line search alpha, max atom move = 1 8.15609e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63484 | 0.63484 | 0.63484 | 0.0 | 85.40 Neigh | 0.023398 | 0.023398 | 0.023398 | 0.0 | 3.15 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 2.75 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.10 Other | | 0.06378 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 866621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866621 -390.70077 -390.70077 -17.821156 -54.759093 32.695821 -31.400195 -390.70077 0 866700 -390.70078 -390.70078 0.61573539 0.46757816 0.67068128 0.70894674 -390.70078 0 866800 -390.70078 -390.70078 0.065780795 -0.024992059 0.14493612 0.077398327 -390.70078 0 866883 -390.70078 -390.70078 0.019464871 0.016307716 0.024280197 0.017806701 -390.70078 0 Loop time of 0.256012 on 1 procs for 262 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 = -390.700767304 -390.700775921 -390.700775921 Force two-norm initial, final = 0.0846609 4.49027e-05 Force max component initial, final = 0.0650735 2.88509e-05 Final line search alpha, max atom move = 1 2.88509e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22621 | 0.22621 | 0.22621 | 0.0 | 88.36 Neigh | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.29 Comm | 0.006706 | 0.006706 | 0.006706 | 0.0 | 2.62 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.11 Other | | 0.02202 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 866883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866883 -390.67908 -390.67908 68.194943 10.417196 58.457645 135.70999 -390.67908 0 866900 -390.67929 -390.67929 -1.4859972 -0.50075117 0.84044063 -4.7976811 -390.67929 0 867000 -390.67933 -390.67933 0.043701542 -0.11852554 0.16010363 0.08952654 -390.67933 0 867100 -390.67933 -390.67933 0.059237764 0.030751259 0.096858032 0.050104 -390.67933 0 867200 -390.67933 -390.67933 0.025253479 0.039938073 0.0024714882 0.033350877 -390.67933 0 867300 -390.67933 -390.67933 0.012349991 0.0075072861 0.016172724 0.013369964 -390.67933 0 867400 -390.67933 -390.67933 1.9979781e-07 -1.8147608e-05 -4.7301669e-06 2.3477168e-05 -390.67933 0 867500 -390.67933 -390.67933 2.3266146e-08 -1.2645972e-07 7.9831496e-08 1.1642666e-07 -390.67933 0 867600 -390.67933 -390.67933 -2.7988141e-08 2.0579117e-08 2.6290536e-08 -1.3083408e-07 -390.67933 0 867700 -390.67933 -390.67933 -7.1326451e-10 -3.7376201e-10 3.8574921e-09 -5.6235237e-09 -390.67933 0 867724 -390.67933 -390.67933 -2.919271e-09 -2.6009032e-09 -3.0881114e-09 -3.0687983e-09 -390.67933 0 Loop time of 0.756968 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.679078739 -390.679326388 -390.679326388 Force two-norm initial, final = 0.182372 6.64553e-12 Force max component initial, final = 0.161269 3.66997e-12 Final line search alpha, max atom move = 1 3.66997e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66288 | 0.66288 | 0.66288 | 0.0 | 87.57 Neigh | 0.010721 | 0.010721 | 0.010721 | 0.0 | 1.42 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 2.65 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.12 Other | | 0.06227 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 867724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867724 -390.64118 -390.64118 129.043 40.445783 62.83414 283.84907 -390.64118 0 867800 -390.64206 -390.64206 -37.970662 -61.390016 -37.963089 -14.55888 -390.64206 0 867900 -390.64208 -390.64208 -0.81517307 -0.012757564 -0.48271603 -1.9500456 -390.64208 0 868000 -390.64208 -390.64208 -0.44101175 -0.6482482 -0.73681938 0.062032323 -390.64208 0 868100 -390.64208 -390.64208 -0.39973024 -0.97899866 -0.22929555 0.0091034961 -390.64208 0 868200 -390.64208 -390.64208 0.0019394803 0.0028051198 0.0028904785 0.00012284266 -390.64208 0 868300 -390.64208 -390.64208 -0.00036198119 0.0018553453 -0.00038271763 -0.0025585712 -390.64208 0 868400 -390.64208 -390.64208 -0.0026113216 -0.0026291894 -0.0027085481 -0.0024962273 -390.64208 0 868500 -390.64208 -390.64208 -3.5468578e-07 1.4306222e-07 -4.4282318e-07 -7.6429637e-07 -390.64208 0 868600 -390.64208 -390.64208 3.6833612e-10 -2.1619877e-09 3.1173101e-10 2.955265e-09 -390.64208 0 868652 -390.64208 -390.64208 -8.4491096e-12 -1.5445005e-11 -1.0987874e-10 9.9976417e-11 -390.64208 0 Loop time of 0.958428 on 1 procs for 928 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.641177994 -390.642079663 -390.642079663 Force two-norm initial, final = 0.358796 8.63083e-13 Force max component initial, final = 0.337337 2.10616e-13 Final line search alpha, max atom move = 1 2.10616e-13 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81774 | 0.81774 | 0.81774 | 0.0 | 85.32 Neigh | 0.031484 | 0.031484 | 0.031484 | 0.0 | 3.28 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 2.76 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.11 Other | | 0.08152 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 868652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868652 -390.59762 -390.59762 185.42954 81.088602 58.022677 417.17733 -390.59762 0 868700 -390.59958 -390.59958 1.8849841 4.1414275 2.5461015 -1.0325767 -390.59958 0 868800 -390.59968 -390.59968 11.092662 9.4645068 12.075607 11.737873 -390.59968 0 868900 -390.59968 -390.59968 -0.4924948 -0.90519718 -0.058477189 -0.51381003 -390.59968 0 869000 -390.59968 -390.59968 -0.050734711 -0.071695391 -0.031360325 -0.049148416 -390.59968 0 869100 -390.59968 -390.59968 0.056154881 0.10992273 0.023486516 0.0350554 -390.59968 0 869200 -390.59968 -390.59968 0.00027323883 0.00071009547 -0.00021538038 0.0003250014 -390.59968 0 869300 -390.59968 -390.59968 0.00021416467 -0.00037325683 0.0012106732 -0.00019492232 -390.59968 0 869400 -390.59968 -390.59968 -2.2367827e-07 -6.7111573e-06 -5.9889821e-06 1.2029105e-05 -390.59968 0 869500 -390.59968 -390.59968 -3.4315216e-10 4.80091e-09 -2.927968e-08 2.3449314e-08 -390.59968 0 869532 -390.59968 -390.59968 1.1947344e-09 2.0596819e-09 4.5914253e-10 1.0653789e-09 -390.59968 0 Loop time of 0.932473 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.59761558 -390.599681957 -390.599681957 Force two-norm initial, final = 0.523694 3.25173e-12 Force max component initial, final = 0.495874 2.44885e-12 Final line search alpha, max atom move = 1 2.44885e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79046 | 0.79046 | 0.79046 | 0.0 | 84.77 Neigh | 0.037869 | 0.037869 | 0.037869 | 0.0 | 4.06 Comm | 0.025607 | 0.025607 | 0.025607 | 0.0 | 2.75 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.11 Other | | 0.07737 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 84 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 : 869532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869532 -390.56237 -390.56237 204.99401 116.26181 47.575753 451.14448 -390.56237 0 869600 -390.5648 -390.5648 -4.0270636 -1.6549144 -4.6659402 -5.7603363 -390.5648 0 869700 -390.56487 -390.56487 -0.8912656 -0.24392127 -2.557125 0.12724941 -390.56487 0 869800 -390.56487 -390.56487 1.3446417 0.39779353 2.0926828 1.5434488 -390.56487 0 869900 -390.56487 -390.56487 0.028482297 0.03178194 0.022321943 0.031343007 -390.56487 0 870000 -390.56487 -390.56487 0.0026420624 0.0021495193 0.002855752 0.0029209158 -390.56487 0 870100 -390.56487 -390.56487 -0.00028519258 -0.00034741892 -0.00017883013 -0.00032932869 -390.56487 0 870200 -390.56487 -390.56487 -1.630495e-05 -1.3595386e-05 -2.1560249e-05 -1.3759215e-05 -390.56487 0 870298 -390.56487 -390.56487 -4.1105396e-08 -4.3476761e-08 -4.238928e-08 -3.7450147e-08 -390.56487 0 Loop time of 0.812274 on 1 procs for 766 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.562374229 -390.564866225 -390.564866225 Force two-norm initial, final = 0.571681 1.0551e-10 Force max component initial, final = 0.536402 5.1705e-11 Final line search alpha, max atom move = 1 5.1705e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68587 | 0.68587 | 0.68587 | 0.0 | 84.44 Neigh | 0.036038 | 0.036038 | 0.036038 | 0.0 | 4.44 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 2.73 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.11 Other | | 0.06719 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 870298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870298 -390.53772 -390.53772 49.306469 -54.126841 32.957266 169.08898 -390.53772 0 870300 -390.53775 -390.53775 -6.9775587 -2.5399669 -3.7323567 -14.660353 -390.53775 0 870400 -390.53793 -390.53793 0.21659882 -1.6017407 0.55550822 1.6960289 -390.53793 0 870500 -390.53793 -390.53793 -0.30715862 -0.34115114 -0.33907009 -0.24125464 -390.53793 0 870600 -390.53793 -390.53793 -0.055817681 0.077265793 0.056485587 -0.30120442 -390.53793 0 870606 -390.53793 -390.53793 0.035954608 -0.0066291119 0.0031487281 0.11134421 -390.53793 0 Loop time of 0.271836 on 1 procs for 308 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 = -390.537721008 -390.537930567 -390.537930567 Force two-norm initial, final = 0.217538 0.000146498 Force max component initial, final = 0.20111 0.000132416 Final line search alpha, max atom move = 1 0.000132416 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22964 | 0.22964 | 0.22964 | 0.0 | 84.48 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 5.12 Comm | 0.0075245 | 0.0075245 | 0.0075245 | 0.0 | 2.77 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 Modify | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.10 Other | | 0.02041 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 870606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870606 -390.51167 -390.51167 -64.655893 -202.79985 37.972992 -29.140817 -390.51167 0 870700 -390.51179 -390.51179 -0.40489115 -0.40624101 -0.77465305 -0.033779385 -390.51179 0 870800 -390.51179 -390.51179 -0.22662626 -0.40271012 -0.063301993 -0.21386667 -390.51179 0 870900 -390.51179 -390.51179 -0.14655706 -0.1328451 -0.23734936 -0.069476711 -390.51179 0 871000 -390.51179 -390.51179 -0.049092709 -0.049840755 -0.046086906 -0.051350467 -390.51179 0 871100 -390.51179 -390.51179 -0.016015225 -0.020440444 -0.012982528 -0.014622703 -390.51179 0 871200 -390.51179 -390.51179 -0.057445692 -0.0015684642 -0.11788974 -0.052878876 -390.51179 0 871300 -390.51179 -390.51179 -0.023884537 -0.0080113696 -0.04155799 -0.022084251 -390.51179 0 871400 -390.51179 -390.51179 -0.00070218269 -0.0021440907 0.00094866568 -0.00091112305 -390.51179 0 871500 -390.51179 -390.51179 -1.1893939e-05 -2.5834028e-05 2.1820895e-05 -3.1668683e-05 -390.51179 0 871600 -390.51179 -390.51179 -9.1496324e-08 -2.1703762e-07 -7.7703744e-08 2.025239e-08 -390.51179 0 871686 -390.51179 -390.51179 2.3589043e-09 2.6296693e-10 2.90601e-09 3.907736e-09 -390.51179 0 Loop time of 0.954928 on 1 procs for 1080 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511667938 -390.511791265 -390.511791265 Force two-norm initial, final = 0.250331 7.15389e-12 Force max component initial, final = 0.24122 4.64748e-12 Final line search alpha, max atom move = 1 4.64748e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84483 | 0.84483 | 0.84483 | 0.0 | 88.47 Neigh | 0.0042236 | 0.0042236 | 0.0042236 | 0.0 | 0.44 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.61 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.12 Other | | 0.07964 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 871686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871686 -390.48543 -390.48543 -71.945766 -207.98197 41.344961 -49.200292 -390.48543 0 871700 -390.48558 -390.48558 -1.7234006 -1.7073089 -5.1171251 1.654232 -390.48558 0 871800 -390.48559 -390.48559 0.19968663 -0.005073357 0.53768822 0.066445018 -390.48559 0 871900 -390.48559 -390.48559 0.25712226 0.44749148 -0.059435815 0.38331112 -390.48559 0 872000 -390.48559 -390.48559 0.033265514 0.076875647 -0.013723248 0.036644143 -390.48559 0 872100 -390.48559 -390.48559 -0.00046607831 0.0013904361 -0.0017056423 -0.0010830288 -390.48559 0 872200 -390.48559 -390.48559 -0.00015492018 -0.0007571607 0.00039725532 -0.00010485517 -390.48559 0 872300 -390.48559 -390.48559 -1.1773209e-05 -3.9707928e-05 2.6110301e-05 -2.1722001e-05 -390.48559 0 872400 -390.48559 -390.48559 -2.7525872e-06 -3.0438976e-06 -2.3772148e-06 -2.8366493e-06 -390.48559 0 872476 -390.48559 -390.48559 -1.4099251e-09 -1.0030385e-08 -7.752724e-09 1.3553334e-08 -390.48559 0 Loop time of 0.701105 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485429687 -390.485585925 -390.485585925 Force two-norm initial, final = 0.262002 3.28614e-11 Force max component initial, final = 0.247363 1.61177e-11 Final line search alpha, max atom move = 1 1.61177e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61845 | 0.61845 | 0.61845 | 0.0 | 88.21 Neigh | 0.004353 | 0.004353 | 0.004353 | 0.0 | 0.62 Comm | 0.019428 | 0.019428 | 0.019428 | 0.0 | 2.77 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.11 Other | | 0.05794 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 872476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872476 -390.46073 -390.46073 -24.383111 -114.84823 27.160824 14.538067 -390.46073 0 872500 -390.46076 -390.46076 -0.18760535 -1.0812268 0.89599404 -0.37758329 -390.46076 0 872600 -390.46076 -390.46076 -0.081851719 -0.11895971 -0.020457498 -0.10613795 -390.46076 0 872700 -390.46076 -390.46076 -0.025623373 -0.019132057 -0.015670109 -0.042067954 -390.46076 0 872800 -390.46076 -390.46076 -0.018157211 -0.019412763 -0.027988434 -0.0070704372 -390.46076 0 872900 -390.46076 -390.46076 -0.0025198577 -0.0023926433 0.0010396816 -0.0062066112 -390.46076 0 873000 -390.46076 -390.46076 -0.00015301893 -0.0004750521 -0.00014198352 0.00015797884 -390.46076 0 873100 -390.46076 -390.46076 -3.006735e-07 1.1545851e-06 -6.7779164e-08 -1.9888264e-06 -390.46076 0 873200 -390.46076 -390.46076 -1.6281222e-09 -4.9584762e-09 -2.4641619e-08 2.4715728e-08 -390.46076 0 873300 -390.46076 -390.46076 4.4455028e-08 5.7917729e-08 1.3261503e-08 6.2185853e-08 -390.46076 0 873336 -390.46076 -390.46076 5.611888e-10 1.1776855e-08 -1.2291815e-08 2.1985268e-09 -390.46076 0 Loop time of 0.79254 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460727272 -390.460758588 -390.460758588 Force two-norm initial, final = 0.142448 2.18716e-11 Force max component initial, final = 0.136582 1.46162e-11 Final line search alpha, max atom move = 1 1.46162e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70087 | 0.70087 | 0.70087 | 0.0 | 88.43 Neigh | 0.002888 | 0.002888 | 0.002888 | 0.0 | 0.36 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.61 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.06706 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 873336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873336 -390.43917 -390.43917 55.545304 37.000866 9.2985683 120.33648 -390.43917 0 873400 -390.43926 -390.43926 2.2902044 2.6170107 11.139031 -6.8854287 -390.43926 0 873500 -390.43926 -390.43926 -0.17304027 -0.3576131 0.47831262 -0.63982035 -390.43926 0 873600 -390.43926 -390.43926 -0.029481638 0.15456626 -0.26672613 0.023714949 -390.43926 0 873700 -390.43926 -390.43926 0.010017148 0.0085601424 0.0086308821 0.012860419 -390.43926 0 873766 -390.43926 -390.43926 0.004077712 0.0051756346 0.0030998582 0.0039576433 -390.43926 0 Loop time of 0.385782 on 1 procs for 430 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439170994 -390.439261681 -390.439261681 Force two-norm initial, final = 0.151727 8.66004e-06 Force max component initial, final = 0.143104 6.15516e-06 Final line search alpha, max atom move = 1 6.15516e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33397 | 0.33397 | 0.33397 | 0.0 | 86.57 Neigh | 0.0095427 | 0.0095427 | 0.0095427 | 0.0 | 2.47 Comm | 0.010444 | 0.010444 | 0.010444 | 0.0 | 2.71 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.11 Other | | 0.0313 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 873766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873766 -390.4227 -390.4227 129.44725 179.32946 -7.2033334 216.21562 -390.4227 0 873800 -390.42308 -390.42308 0.28500331 -1.4161119 1.7134802 0.55764168 -390.42308 0 873900 -390.42312 -390.42312 0.12976524 -0.27362561 1.5105036 -0.84758227 -390.42312 0 874000 -390.42312 -390.42312 0.7818082 0.9366883 1.089998 0.31873827 -390.42312 0 874100 -390.42312 -390.42312 0.12614306 0.23442647 0.084910612 0.059092092 -390.42312 0 874200 -390.42312 -390.42312 -0.0010357279 -0.0013337547 -0.024555051 0.022781622 -390.42312 0 874300 -390.42312 -390.42312 -0.0098222229 0.023125605 -0.040683379 -0.011908894 -390.42312 0 874400 -390.42312 -390.42312 -0.0005628623 -0.0070710299 0.0081690525 -0.0027866094 -390.42312 0 874500 -390.42312 -390.42312 -0.00026256353 -0.00055009636 0.00017881727 -0.00041641148 -390.42312 0 874600 -390.42312 -390.42312 -3.0170195e-06 -2.0575696e-05 -1.5848625e-06 1.31095e-05 -390.42312 0 874664 -390.42312 -390.42312 -1.183965e-06 -1.4346512e-06 -1.186794e-06 -9.3044969e-07 -390.42312 0 Loop time of 0.880695 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422696359 -390.423124829 -390.423124829 Force two-norm initial, final = 0.338173 2.52742e-09 Force max component initial, final = 0.257142 1.70619e-09 Final line search alpha, max atom move = 1 1.70619e-09 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76132 | 0.76132 | 0.76132 | 0.0 | 86.45 Neigh | 0.017983 | 0.017983 | 0.017983 | 0.0 | 2.04 Comm | 0.024136 | 0.024136 | 0.024136 | 0.0 | 2.74 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.11 Other | | 0.07611 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 874664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874664 -390.41331 -390.41331 157.79497 242.466 -10.618842 241.53775 -390.41331 0 874700 -390.41389 -390.41389 7.5193848 7.7405958 6.7285365 8.089022 -390.41389 0 874800 -390.41394 -390.41394 0.071031115 0.19688396 0.078742838 -0.062533458 -390.41394 0 874900 -390.41395 -390.41395 0.95368661 0.37550958 1.8087094 0.67684083 -390.41395 0 875000 -390.41395 -390.41395 0.0334832 -0.087627718 0.15728149 0.030795825 -390.41395 0 875100 -390.41395 -390.41395 -0.059746615 -0.013094964 -0.12110212 -0.045042762 -390.41395 0 875200 -390.41395 -390.41395 -0.0098582583 -0.047713362 0.0090627851 0.0090758023 -390.41395 0 875230 -390.41395 -390.41395 -0.0025675254 -0.004932737 -0.0016067929 -0.0011630462 -390.41395 0 Loop time of 0.561079 on 1 procs for 566 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413311931 -390.413945208 -390.413945208 Force two-norm initial, final = 0.411511 9.43359e-06 Force max component initial, final = 0.288416 5.86742e-06 Final line search alpha, max atom move = 1 5.86742e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47597 | 0.47597 | 0.47597 | 0.0 | 84.83 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 3.88 Comm | 0.016065 | 0.016065 | 0.016065 | 0.0 | 2.86 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.11 Other | | 0.04653 | | | 8.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 875230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875230 -390.41201 -390.41201 101.61286 171.79606 -0.82665691 133.86919 -390.41201 0 875300 -390.41221 -390.41221 0.81987617 0.41561914 1.6077023 0.4363071 -390.41221 0 875400 -390.41222 -390.41222 -0.011459346 -0.061607723 0.038169827 -0.010940144 -390.41222 0 875500 -390.41222 -390.41222 0.016313559 -0.015121043 0.0422581 0.021803619 -390.41222 0 875600 -390.41222 -390.41222 -0.00044856836 -2.6610444e-06 -0.0014342821 9.12381e-05 -390.41222 0 875700 -390.41222 -390.41222 7.4392234e-08 -9.3998536e-07 -1.4636128e-06 2.6267748e-06 -390.41222 0 875800 -390.41222 -390.41222 -2.2575107e-09 -2.705078e-07 1.9308406e-07 7.0651215e-08 -390.41222 0 875900 -390.41222 -390.41222 5.6471357e-09 2.5406188e-09 2.691061e-08 -1.2509822e-08 -390.41222 0 875938 -390.41222 -390.41222 -1.4259596e-09 -7.3719312e-10 -3.3929282e-09 -1.4775757e-10 -390.41222 0 Loop time of 0.692567 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412010834 -390.412218006 -390.412218006 Force two-norm initial, final = 0.260517 4.48762e-12 Force max component initial, final = 0.204407 4.03826e-12 Final line search alpha, max atom move = 1 4.03826e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 86.29 Neigh | 0.01724 | 0.01724 | 0.01724 | 0.0 | 2.49 Comm | 0.019505 | 0.019505 | 0.019505 | 0.0 | 2.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.05732 | | | 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: 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 = 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 : 875938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875938 -390.41914 -390.41914 -54.83066 -24.452902 -8.4216253 -131.61745 -390.41914 0 876000 -390.41975 -390.41975 7.73365 2.9096863 19.23987 1.0513943 -390.41975 0 876100 -390.41978 -390.41978 -0.19528353 0.38686371 -0.59284792 -0.37986637 -390.41978 0 876200 -390.41979 -390.41979 -0.017360138 0.75908121 -0.4322931 -0.37886853 -390.41979 0 876300 -390.41979 -390.41979 0.052979765 0.16412069 0.077345253 -0.082526653 -390.41979 0 876400 -390.41979 -390.41979 0.03990852 0.18159647 -0.041943833 -0.019927078 -390.41979 0 876500 -390.41979 -390.41979 -0.080351349 -0.097065856 -0.059935511 -0.084052679 -390.41979 0 876600 -390.41979 -390.41979 0.0024100557 -0.0030101843 0.016374183 -0.0061338313 -390.41979 0 876700 -390.41979 -390.41979 0.0015446633 0.0070064532 0.0022193308 -0.0045917939 -390.41979 0 876800 -390.41979 -390.41979 4.5561191e-06 1.5502175e-05 7.105584e-06 -8.9394018e-06 -390.41979 0 876900 -390.41979 -390.41979 -9.126889e-10 4.0700785e-09 1.900523e-09 -8.7086682e-09 -390.41979 0 877000 -390.41979 -390.41979 4.1667779e-08 5.0721804e-08 3.4618756e-08 3.9662778e-08 -390.41979 0 877074 -390.41979 -390.41979 -2.1973059e-09 -7.8618034e-09 9.1293803e-10 3.569478e-10 -390.41979 0 Loop time of 1.09744 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419142734 -390.419785439 -390.419785439 Force two-norm initial, final = 0.170315 1.04169e-11 Force max component initial, final = 0.156629 9.35444e-12 Final line search alpha, max atom move = 1 9.35444e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94848 | 0.94848 | 0.94848 | 0.0 | 86.43 Neigh | 0.025839 | 0.025839 | 0.025839 | 0.0 | 2.35 Comm | 0.030726 | 0.030726 | 0.030726 | 0.0 | 2.80 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.11 Other | | 0.09096 | | | 8.29 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: 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 = 62 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 : 877074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877074 -390.43967 -390.43967 -159.82569 -126.04222 -27.520754 -325.91411 -390.43967 0 877100 -390.44183 -390.44183 -52.387515 33.267644 -100.84719 -89.582996 -390.44183 0 877200 -390.44226 -390.44226 -0.40970666 -0.6179078 -0.19103195 -0.42018023 -390.44226 0 877300 -390.44227 -390.44227 0.16640528 0.27179882 0.30711372 -0.079696704 -390.44227 0 877400 -390.44227 -390.44227 0.17353168 0.29769344 0.31640358 -0.093501984 -390.44227 0 877500 -390.44227 -390.44227 -0.09575246 -0.22578623 -0.042133478 -0.019337678 -390.44227 0 877600 -390.44227 -390.44227 -0.00253623 -0.0064956082 -0.014586976 0.013473894 -390.44227 0 877700 -390.44227 -390.44227 0.00087862661 0.0064926294 -0.0053402521 0.0014835026 -390.44227 0 877800 -390.44227 -390.44227 -2.1685816e-06 -3.3937573e-06 -1.3575783e-06 -1.7544094e-06 -390.44227 0 877900 -390.44227 -390.44227 1.1504604e-08 1.3307507e-08 9.593599e-09 1.1612704e-08 -390.44227 0 877927 -390.44227 -390.44227 5.3026278e-09 6.0967642e-09 7.3192629e-09 2.4918561e-09 -390.44227 0 Loop time of 1.1157 on 1 procs for 853 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439674604 -390.442266535 -390.442266535 Force two-norm initial, final = 0.433773 2.05708e-11 Force max component initial, final = 0.38777 8.70306e-12 Final line search alpha, max atom move = 1 8.70306e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96012 | 0.96012 | 0.96012 | 0.0 | 86.06 Neigh | 0.033072 | 0.033072 | 0.033072 | 0.0 | 2.96 Comm | 0.035994 | 0.035994 | 0.035994 | 0.0 | 3.23 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.10 Other | | 0.08522 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 877927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877927 -390.47023 -390.47023 -125.08505 -61.22366 -46.76796 -267.26354 -390.47023 0 878000 -390.47147 -390.47147 1.3162127 3.5672196 -2.9841609 3.3655795 -390.47147 0 878100 -390.47154 -390.47154 -0.087846099 -0.45277268 0.66724597 -0.47801158 -390.47154 0 878200 -390.47154 -390.47154 0.246174 0.39043539 0.016667298 0.33141932 -390.47154 0 878300 -390.47154 -390.47154 -0.1195175 -0.20853667 -0.11007834 -0.039937501 -390.47154 0 878400 -390.47154 -390.47154 -0.0046978288 -0.0099978911 -0.0035853459 -0.00051024938 -390.47154 0 878500 -390.47154 -390.47154 -0.0066935754 0.00054555649 -0.00824873 -0.012377553 -390.47154 0 878600 -390.47154 -390.47154 -0.00097582528 -0.0010503092 0.0010447467 -0.0029219133 -390.47154 0 878662 -390.47154 -390.47154 0.00010011928 0.00011929838 0.0001020821 7.8977364e-05 -390.47154 0 Loop time of 1.08158 on 1 procs for 735 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470225775 -390.471543159 -390.471543159 Force two-norm initial, final = 0.343953 2.89068e-07 Force max component initial, final = 0.317858 1.41845e-07 Final line search alpha, max atom move = 1 1.41845e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91885 | 0.91885 | 0.91885 | 0.0 | 84.95 Neigh | 0.062886 | 0.062886 | 0.062886 | 0.0 | 5.81 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 1.98 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.07748 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 68 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 : 878662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878662 -390.49449 -390.49449 -75.09745 -11.630532 -56.944539 -156.71728 -390.49449 0 878700 -390.49487 -390.49487 -26.169446 -22.068507 -40.646806 -15.793025 -390.49487 0 878800 -390.4949 -390.4949 0.51689673 0.90444309 0.13910037 0.50714672 -390.4949 0 878900 -390.4949 -390.4949 0.60561905 1.166835 0.65637349 -0.0063513142 -390.4949 0 879000 -390.4949 -390.4949 0.40262366 0.1854621 0.85405814 0.16835074 -390.4949 0 879100 -390.4949 -390.4949 -0.069272098 -0.16381469 -0.071212649 0.02721105 -390.4949 0 879200 -390.4949 -390.4949 0.041345779 0.033020202 0.039330361 0.051686774 -390.4949 0 879300 -390.4949 -390.4949 -0.0003209401 0.0068961549 0.00061637889 -0.0084753541 -390.4949 0 879400 -390.4949 -390.4949 -5.9928223e-05 -0.00017592095 0.00013479026 -0.00013865397 -390.4949 0 879471 -390.4949 -390.4949 -6.3282215e-09 -1.4828487e-08 -1.3552433e-09 -2.8009341e-09 -390.4949 0 Loop time of 0.970776 on 1 procs for 809 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494488811 -390.494898651 -390.494898651 Force two-norm initial, final = 0.206018 2.10778e-10 Force max component initial, final = 0.186337 5.24665e-11 Final line search alpha, max atom move = 1 5.24665e-11 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86174 | 0.86174 | 0.86174 | 0.0 | 88.77 Neigh | 0.012417 | 0.012417 | 0.012417 | 0.0 | 1.28 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 2.32 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.07301 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 879471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879471 -390.50486 -390.50486 -15.804171 35.958092 -46.444027 -36.926576 -390.50486 0 879500 -390.50488 -390.50488 -4.7074987 -6.0888285 -2.1297559 -5.9039115 -390.50488 0 879600 -390.50489 -390.50489 -0.97188874 -1.6019482 -0.12206504 -1.191653 -390.50489 0 879700 -390.50489 -390.50489 -0.50756011 -0.50246312 -0.54632967 -0.47388754 -390.50489 0 879800 -390.50489 -390.50489 -0.35287535 -0.37248432 -0.44720824 -0.23893348 -390.50489 0 879900 -390.50489 -390.50489 0.015218016 -0.29036488 -0.45462282 0.79064175 -390.50489 0 880000 -390.50489 -390.50489 -0.0027478872 0.027940679 0.027249735 -0.063434076 -390.50489 0 880100 -390.50489 -390.50489 -8.968213e-05 -0.00015985598 -0.00019922136 9.0030942e-05 -390.50489 0 880200 -390.50489 -390.50489 -1.9666294e-05 -1.9984743e-05 -1.9405315e-05 -1.9608823e-05 -390.50489 0 880300 -390.50489 -390.50489 -5.3541541e-08 -6.5517918e-08 -5.6928598e-08 -3.8178108e-08 -390.50489 0 880346 -390.50489 -390.50489 -4.9602307e-09 -8.8066892e-09 -9.6232963e-10 -5.1116734e-09 -390.50489 0 Loop time of 0.999752 on 1 procs for 875 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504858926 -390.504886401 -390.504886401 Force two-norm initial, final = 0.0835319 1.26387e-11 Force max component initial, final = 0.0552141 1.04685e-11 Final line search alpha, max atom move = 1 1.04685e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84997 | 0.84997 | 0.84997 | 0.0 | 85.02 Neigh | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.30 Comm | 0.043945 | 0.043945 | 0.043945 | 0.0 | 4.40 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.1017 | | | 10.17 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 880346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880346 -390.49831 -390.49831 50.712832 83.038931 -30.274603 99.374166 -390.49831 0 880400 -390.49847 -390.49847 5.2248621 1.5674783 8.0923572 6.014751 -390.49847 0 880500 -390.49848 -390.49848 -0.73087049 -0.87409449 -0.31054963 -1.0079673 -390.49848 0 880600 -390.49848 -390.49848 -0.92510543 -0.43445317 -1.2052854 -1.1355777 -390.49848 0 880700 -390.49848 -390.49848 -0.22438706 -0.18153505 -0.27911968 -0.21250644 -390.49848 0 880800 -390.49848 -390.49848 0.00622946 0.0049469695 0.0067176862 0.0070237243 -390.49848 0 880900 -390.49848 -390.49848 0.00080869371 -4.3961141e-05 0.0016121713 0.000857871 -390.49848 0 881000 -390.49848 -390.49848 2.4919719e-06 9.8830937e-07 3.5764557e-06 2.9111505e-06 -390.49848 0 881100 -390.49848 -390.49848 -8.4821383e-08 2.2808087e-07 -3.293451e-07 -1.5319993e-07 -390.49848 0 881200 -390.49848 -390.49848 -4.976377e-08 -6.3393843e-08 -1.1182795e-08 -7.4714672e-08 -390.49848 0 881266 -390.49848 -390.49848 -2.2663806e-09 -4.4400405e-09 -1.251501e-09 -1.1076004e-09 -390.49848 0 Loop time of 1.13101 on 1 procs for 920 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49831104 -390.498481552 -390.498481552 Force two-norm initial, final = 0.161623 6.42895e-12 Force max component initial, final = 0.118135 5.27848e-12 Final line search alpha, max atom move = 1 5.27848e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96338 | 0.96338 | 0.96338 | 0.0 | 85.18 Neigh | 0.0076494 | 0.0076494 | 0.0076494 | 0.0 | 0.68 Comm | 0.04607 | 0.04607 | 0.04607 | 0.0 | 4.07 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.09 Other | | 0.1127 | | | 9.96 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 881266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881266 -390.47494 -390.47494 103.82406 77.097111 -6.3777944 240.75285 -390.47494 0 881300 -390.47589 -390.47589 -33.748239 -35.186752 5.2525934 -71.31056 -390.47589 0 881400 -390.47601 -390.47601 2.8225712 3.8606207 1.9960173 2.6110756 -390.47601 0 881500 -390.47601 -390.47601 0.32759093 0.77854381 0.089449429 0.11477954 -390.47601 0 881600 -390.47601 -390.47601 -0.11729481 -0.12465041 -0.116498 -0.11073601 -390.47601 0 881700 -390.47601 -390.47601 0.0013866624 0.0046185117 -0.015049632 0.014591107 -390.47601 0 881800 -390.47601 -390.47601 0.00031984751 0.0013612917 0.0014729355 -0.0018746847 -390.47601 0 881900 -390.47601 -390.47601 4.5119445e-05 4.9242213e-05 4.7441724e-05 3.8674397e-05 -390.47601 0 882000 -390.47601 -390.47601 8.0484783e-06 9.9454724e-06 4.7514976e-06 9.4484647e-06 -390.47601 0 882100 -390.47601 -390.47601 3.5235423e-08 1.2336462e-07 -2.5744184e-08 8.0858315e-09 -390.47601 0 882148 -390.47601 -390.47601 8.6164115e-10 2.8678511e-10 -2.0402685e-10 2.5021652e-09 -390.47601 0 Loop time of 1.35456 on 1 procs for 882 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47494126 -390.476010322 -390.476010322 Force two-norm initial, final = 0.312147 7.21229e-12 Force max component initial, final = 0.286234 2.97462e-12 Final line search alpha, max atom move = 1 2.97462e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 81.89 Neigh | 0.058526 | 0.058526 | 0.058526 | 0.0 | 4.32 Comm | 0.036533 | 0.036533 | 0.036533 | 0.0 | 2.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.08 Other | | 0.1491 | | | 11.01 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 54 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 : 882148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882148 -390.43973 -390.43973 161.00015 82.183831 25.944919 374.8717 -390.43973 0 882200 -390.44225 -390.44225 -21.054055 -6.7544513 -16.321978 -40.085736 -390.44225 0 882300 -390.44243 -390.44243 -5.9266621 1.2387511 -2.7503481 -16.268389 -390.44243 0 882400 -390.44245 -390.44245 -2.8295622 -3.2296703 -3.5566097 -1.7024065 -390.44245 0 882500 -390.44245 -390.44245 0.011326301 0.15777775 0.076162154 -0.199961 -390.44245 0 882600 -390.44246 -390.44246 0.076417019 0.14058466 0.37288434 -0.28421794 -390.44246 0 882700 -390.44246 -390.44246 0.15951185 0.4097233 0.44049293 -0.37168067 -390.44246 0 882800 -390.44246 -390.44246 0.093747882 0.19170105 0.2886271 -0.19908451 -390.44246 0 882900 -390.44246 -390.44246 0.081730756 0.18417078 0.16613705 -0.10511557 -390.44246 0 883000 -390.44246 -390.44246 0.0015986566 -0.0036171699 -0.00055425925 0.0089673989 -390.44246 0 883081 -390.44246 -390.44246 -0.0019614119 -0.0068273305 -0.0025391335 0.0034822283 -390.44246 0 Loop time of 1.59601 on 1 procs for 933 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439734693 -390.442455441 -390.442455441 Force two-norm initial, final = 0.476997 9.84072e-06 Force max component initial, final = 0.445795 8.12287e-06 Final line search alpha, max atom move = 1 8.12287e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 78.66 Neigh | 0.22281 | 0.22281 | 0.22281 | 0.0 | 13.96 Comm | 0.034041 | 0.034041 | 0.034041 | 0.0 | 2.13 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.08242 | | | 5.16 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 324 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883081 -390.39991 -390.39991 163.78439 72.128743 14.596275 404.62816 -390.39991 0 883100 -390.40247 -390.40247 39.962777 33.85215 73.451878 12.584302 -390.40247 0 883200 -390.40304 -390.40304 -11.050508 -11.555342 1.2363159 -22.832499 -390.40304 0 883300 -390.40306 -390.40306 1.0676694 1.4475191 -0.49365676 2.2491459 -390.40306 0 883400 -390.40306 -390.40306 0.95785213 1.67089 1.4394565 -0.23679013 -390.40306 0 883500 -390.40306 -390.40306 -0.27437575 -0.27039249 0.1203459 -0.67308068 -390.40306 0 883600 -390.40306 -390.40306 -0.075955883 -0.16236098 -0.25141871 0.18591204 -390.40306 0 883700 -390.40306 -390.40306 0.017687132 0.014543533 0.022939889 0.015577976 -390.40306 0 883800 -390.40306 -390.40306 0.0012409264 0.0014361933 0.0017878441 0.00049874189 -390.40306 0 883900 -390.40306 -390.40306 6.3635776e-06 6.5315625e-06 6.1921191e-06 6.3670513e-06 -390.40306 0 884000 -390.40306 -390.40306 3.1860101e-09 -6.0450539e-09 2.1622053e-08 -6.0189688e-09 -390.40306 0 884049 -390.40306 -390.40306 5.5904036e-09 7.2516435e-09 4.7967369e-09 4.7228303e-09 -390.40306 0 Loop time of 1.57405 on 1 procs for 968 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399905219 -390.403059993 -390.403059993 Force two-norm initial, final = 0.512768 1.35036e-11 Force max component initial, final = 0.481367 8.63091e-12 Final line search alpha, max atom move = 1 8.63091e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 82.41 Neigh | 0.090169 | 0.090169 | 0.090169 | 0.0 | 5.73 Comm | 0.027763 | 0.027763 | 0.027763 | 0.0 | 1.76 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.07 Other | | 0.1577 | | | 10.02 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 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 : 884049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884049 -390.35763 -390.35763 146.48392 26.341574 -1.406894 414.51708 -390.35763 0 884100 -390.36116 -390.36116 -8.6233179 4.4308125 -2.7643297 -27.536436 -390.36116 0 884200 -390.36139 -390.36139 0.59394908 0.69070465 0.5772848 0.51385779 -390.36139 0 884300 -390.36139 -390.36139 -0.64371252 -1.2202974 -0.43335862 -0.27748157 -390.36139 0 884400 -390.36139 -390.36139 -0.10697445 0.1195907 -0.36669473 -0.073819334 -390.36139 0 884500 -390.36139 -390.36139 0.054699957 0.078429007 0.10922006 -0.023549195 -390.36139 0 884600 -390.36139 -390.36139 0.033019594 -0.013342036 0.058804525 0.053596293 -390.36139 0 884700 -390.36139 -390.36139 0.0057524876 0.0012385493 0.010837749 0.0051811644 -390.36139 0 884800 -390.36139 -390.36139 -3.0697201e-05 -8.7897386e-05 3.3271065e-06 -7.5213225e-06 -390.36139 0 884900 -390.36139 -390.36139 -9.3144922e-08 -8.0663489e-07 -6.86221e-07 1.2134211e-06 -390.36139 0 885000 -390.36139 -390.36139 2.1021302e-07 2.5498424e-07 9.5786339e-08 2.7986848e-07 -390.36139 0 885100 -390.36139 -390.36139 6.16916e-10 1.4758582e-09 -2.9497727e-11 4.0438751e-10 -390.36139 0 885200 -390.36139 -390.36139 1.9984821e-09 3.392863e-09 2.0964779e-09 5.0610531e-10 -390.36139 0 885256 -390.36139 -390.36139 -1.1918974e-09 -2.1129166e-09 2.7187594e-10 -1.7346514e-09 -390.36139 0 Loop time of 1.7483 on 1 procs for 1207 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357634932 -390.361390124 -390.361390124 Force two-norm initial, final = 0.521858 3.52457e-12 Force max component initial, final = 0.49332 2.5159e-12 Final line search alpha, max atom move = 1 2.5159e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5074 | 1.5074 | 1.5074 | 0.0 | 86.22 Neigh | 0.06014 | 0.06014 | 0.06014 | 0.0 | 3.44 Comm | 0.048337 | 0.048337 | 0.048337 | 0.0 | 2.76 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.07 Other | | 0.1309 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 82 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 : 885256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885256 -390.31831 -390.31831 154.7136 -15.679558 20.666448 459.15391 -390.31831 0 885300 -390.32336 -390.32336 -5.2547003 2.3309934 -8.3845469 -9.7105474 -390.32336 0 885400 -390.32358 -390.32358 -0.35890863 -2.126586 1.5001482 -0.45028805 -390.32358 0 885500 -390.32358 -390.32358 -0.738084 -0.35591808 -0.8596308 -0.99870311 -390.32358 0 885600 -390.32358 -390.32358 -0.46296614 -0.78666168 0.25916118 -0.86139791 -390.32358 0 885700 -390.32358 -390.32358 -0.034944075 -0.037855397 -0.024975759 -0.042001068 -390.32358 0 885800 -390.32358 -390.32358 -0.035883819 -0.0072629545 -0.054954543 -0.04543396 -390.32358 0 885893 -390.32358 -390.32358 0.039872715 0.018627469 0.070201735 0.030788939 -390.32358 0 Loop time of 0.799415 on 1 procs for 637 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318307368 -390.323580461 -390.323580461 Force two-norm initial, final = 0.581309 0.000104272 Force max component initial, final = 0.546661 8.3615e-05 Final line search alpha, max atom move = 1 8.3615e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6778 | 0.6778 | 0.6778 | 0.0 | 84.79 Neigh | 0.043265 | 0.043265 | 0.043265 | 0.0 | 5.41 Comm | 0.017407 | 0.017407 | 0.017407 | 0.0 | 2.18 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.08 Other | | 0.06023 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 78 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 : 885893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885893 -390.28657 -390.28657 121.45241 -41.773978 32.286805 373.84439 -390.28657 0 885900 -390.28908 -390.28908 -27.632049 -19.668136 -20.003369 -43.224643 -390.28908 0 886000 -390.29008 -390.29008 -7.4084185 -8.2477707 -5.6638215 -8.3136632 -390.29008 0 886100 -390.29009 -390.29009 -0.62077639 -0.60834522 -1.0336224 -0.2203615 -390.29009 0 886200 -390.29009 -390.29009 -1.0688762 -0.75675227 -0.77638087 -1.6734953 -390.29009 0 886300 -390.29009 -390.29009 0.064476185 0.048274644 -0.085657666 0.23081158 -390.29009 0 886400 -390.29009 -390.29009 -0.078064854 -0.053978089 -0.063148501 -0.11706797 -390.29009 0 886500 -390.29009 -390.29009 0.00063028105 -0.035465023 0.0031975462 0.03415832 -390.29009 0 886600 -390.29009 -390.29009 6.3525172e-06 -5.416123e-05 4.2186495e-05 3.1032286e-05 -390.29009 0 886700 -390.29009 -390.29009 9.0486515e-06 7.0618971e-06 8.9768765e-06 1.1107181e-05 -390.29009 0 886792 -390.29009 -390.29009 1.2588131e-08 1.4606948e-08 2.4342535e-08 -1.1850908e-09 -390.29009 0 Loop time of 1.18346 on 1 procs for 899 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286566722 -390.290089558 -390.290089558 Force two-norm initial, final = 0.483814 4.19824e-11 Force max component initial, final = 0.445303 2.90011e-11 Final line search alpha, max atom move = 1 2.90011e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 85.24 Neigh | 0.043778 | 0.043778 | 0.043778 | 0.0 | 3.70 Comm | 0.041082 | 0.041082 | 0.041082 | 0.0 | 3.47 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.08 Other | | 0.08874 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 102 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 : 886792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886792 -390.25132 -390.25132 101.79252 16.787693 20.513111 268.07677 -390.25132 0 886800 -390.25285 -390.25285 -35.772948 -19.917551 -25.712479 -61.688813 -390.25285 0 886900 -390.25335 -390.25335 2.0675055 1.5676028 4.4572051 0.1777087 -390.25335 0 887000 -390.25335 -390.25335 0.4053125 0.07473114 0.80619359 0.33501276 -390.25335 0 887100 -390.25335 -390.25335 -0.21139912 -0.28902315 -0.098505939 -0.24666825 -390.25335 0 887200 -390.25335 -390.25335 -0.072027474 -0.057641635 0.013588616 -0.1720294 -390.25335 0 887245 -390.25335 -390.25335 0.0013793726 0.0115461 0.013495514 -0.020903496 -390.25335 0 Loop time of 0.628761 on 1 procs for 453 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.251316291 -390.253353456 -390.253353456 Force two-norm initial, final = 0.352936 5.79299e-05 Force max component initial, final = 0.319414 2.49064e-05 Final line search alpha, max atom move = 1 2.49064e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5466 | 0.5466 | 0.5466 | 0.0 | 86.93 Neigh | 0.031277 | 0.031277 | 0.031277 | 0.0 | 4.97 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 2.12 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.03695 | | | 5.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 887245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887245 -390.24688 -390.24688 82.715009 1.8470143 75.114609 171.1834 -390.24688 0 887300 -390.24715 -390.24715 -2.9608611 -10.94102 0.60974728 1.4486892 -390.24715 0 887400 -390.24717 -390.24717 -1.3536921 -1.7519252 -0.22168841 -2.0874627 -390.24717 0 887500 -390.24717 -390.24717 -0.10515069 -0.057088029 -0.062842749 -0.1955213 -390.24717 0 887600 -390.24717 -390.24717 -0.0090323762 -0.022512702 -0.0066649799 0.0020805537 -390.24717 0 887622 -390.24717 -390.24717 -0.010318401 0.024523419 -0.056778189 0.0012995653 -390.24717 0 Loop time of 0.749659 on 1 procs for 377 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.246880338 -390.247167055 -390.247167055 Force two-norm initial, final = 0.226922 0.000115638 Force max component initial, final = 0.204008 6.76684e-05 Final line search alpha, max atom move = 1 6.76684e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65241 | 0.65241 | 0.65241 | 0.0 | 87.03 Neigh | 0.018628 | 0.018628 | 0.018628 | 0.0 | 2.48 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 1.44 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.06735 | | | 8.98 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 887622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887622 -390.19942 -390.19942 145.97695 85.544952 29.239572 323.14633 -390.19942 0 887700 -390.20193 -390.20193 7.170609 8.4854382 4.5988399 8.427549 -390.20193 0 887800 -390.20194 -390.20194 -1.2710973 -1.2776331 -2.1528305 -0.38282811 -390.20194 0 887900 -390.20194 -390.20194 -0.45051135 -0.85466252 -0.61411639 0.11724487 -390.20194 0 888000 -390.20194 -390.20194 -0.080634772 -0.17813675 -0.1795836 0.11581603 -390.20194 0 888100 -390.20194 -390.20194 -0.013118036 -0.004855916 -0.019768863 -0.014729328 -390.20194 0 888200 -390.20194 -390.20194 -0.059220594 -0.123135 -0.022229352 -0.032297431 -390.20194 0 888300 -390.20194 -390.20194 -0.043385373 -0.073335293 -0.041385504 -0.015435322 -390.20194 0 888381 -390.20194 -390.20194 0.0087868475 0.019772616 -0.010012201 0.016600127 -390.20194 0 Loop time of 1.1646 on 1 procs for 759 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.19941819 -390.201942277 -390.201942277 Force two-norm initial, final = 0.430734 3.32516e-05 Force max component initial, final = 0.38516 2.35739e-05 Final line search alpha, max atom move = 1 2.35739e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98242 | 0.98242 | 0.98242 | 0.0 | 84.36 Neigh | 0.08382 | 0.08382 | 0.08382 | 0.0 | 7.20 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 1.69 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.07 Other | | 0.07769 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 57 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 : 888381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888381 -390.15129 -390.15129 220.58923 150.58798 52.847932 458.33179 -390.15129 0 888400 -390.15503 -390.15503 26.026314 29.392948 35.457373 13.228621 -390.15503 0 888500 -390.15544 -390.15544 -4.1595583 -0.27984657 -8.2423911 -3.9564373 -390.15544 0 888600 -390.15545 -390.15545 0.094500578 0.17800302 -0.093217 0.19871571 -390.15545 0 888700 -390.15545 -390.15545 0.022838275 -0.054910244 -0.1930988 0.31652387 -390.15545 0 888800 -390.15545 -390.15545 -0.0044596297 0.0037381356 0.01397747 -0.031094494 -390.15545 0 888900 -390.15545 -390.15545 -0.00029894787 -0.00074274271 -0.00082267182 0.00066857092 -390.15545 0 889000 -390.15545 -390.15545 0.00054975412 0.00035240595 0.00077734744 0.00051950897 -390.15545 0 889100 -390.15545 -390.15545 2.2854707e-08 -9.3427347e-07 3.3285148e-07 6.699861e-07 -390.15545 0 889200 -390.15545 -390.15545 -8.075247e-10 -1.3961636e-08 7.0005711e-08 -5.846665e-08 -390.15545 0 889300 -390.15545 -390.15545 1.7369749e-09 8.0062284e-10 5.2829334e-09 -8.7263145e-10 -390.15545 0 889353 -390.15545 -390.15545 1.2986208e-09 2.0436802e-09 9.1860868e-10 9.3357361e-10 -390.15545 0 Loop time of 1.19967 on 1 procs for 972 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.151294891 -390.155453066 -390.155453066 Force two-norm initial, final = 0.608963 3.14247e-12 Force max component initial, final = 0.546439 2.43754e-12 Final line search alpha, max atom move = 1 2.43754e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 87.07 Neigh | 0.035558 | 0.035558 | 0.035558 | 0.0 | 2.96 Comm | 0.027349 | 0.027349 | 0.027349 | 0.0 | 2.28 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.09 Other | | 0.0909 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 81 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 : 889353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889353 -390.109 -390.109 281.73555 201.9571 68.314865 574.93467 -390.109 0 889400 -390.11483 -390.11483 -23.720449 -28.760897 -45.023618 2.6231661 -390.11483 0 889500 -390.1151 -390.1151 0.65694913 -3.4589134 4.5454709 0.88428987 -390.1151 0 889600 -390.11511 -390.11511 -1.1942861 -2.7790044 0.54575917 -1.3496129 -390.11511 0 889700 -390.11511 -390.11511 0.40376397 0.50927917 -0.046731811 0.74874456 -390.11511 0 889800 -390.11511 -390.11511 -0.18444119 -0.28723977 -0.33980075 0.073716949 -390.11511 0 889900 -390.11511 -390.11511 -0.095449514 -0.10110163 -0.11262768 -0.072619236 -390.11511 0 890000 -390.11511 -390.11511 -0.056434619 -0.070320857 -0.080689561 -0.01829344 -390.11511 0 890100 -390.11511 -390.11511 0.0054885646 0.12530337 0.0090591749 -0.11789685 -390.11511 0 890200 -390.11511 -390.11511 0.021610393 -0.00731248 0.01911206 0.0530316 -390.11511 0 890300 -390.11511 -390.11511 0.00044666035 -0.00042243625 -0.00019680101 0.0019592183 -390.11511 0 890328 -390.11511 -390.11511 -9.3315209e-06 6.7407811e-05 -3.3895939e-05 -6.1506434e-05 -390.11511 0 Loop time of 1.05019 on 1 procs for 975 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.10899989 -390.115108811 -390.115108811 Force two-norm initial, final = 0.759998 1.70737e-07 Force max component initial, final = 0.685754 8.0444e-08 Final line search alpha, max atom move = 1 8.0444e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87507 | 0.87507 | 0.87507 | 0.0 | 83.32 Neigh | 0.060639 | 0.060639 | 0.060639 | 0.0 | 5.77 Comm | 0.029934 | 0.029934 | 0.029934 | 0.0 | 2.85 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.10 Other | | 0.08324 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890328 -390.0812 -390.0812 312.02483 242.10665 64.244569 629.72327 -390.0812 0 890400 -390.08817 -390.08817 12.331333 7.4350943 12.486169 17.072734 -390.08817 0 890500 -390.08837 -390.08837 -0.18545635 -0.67521092 -0.28144469 0.40028655 -390.08837 0 890600 -390.08838 -390.08838 0.2788666 0.4508511 0.16977489 0.2159738 -390.08838 0 890700 -390.08838 -390.08838 -0.062916089 -0.12587327 -0.069450493 0.0065754986 -390.08838 0 890761 -390.08838 -390.08838 0.058237368 0.070872863 0.0076171801 0.09622206 -390.08838 0 Loop time of 1.0037 on 1 procs for 433 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.081195935 -390.088383798 -390.088383798 Force two-norm initial, final = 0.833119 0.000143881 Force max component initial, final = 0.751568 0.000114856 Final line search alpha, max atom move = 1 0.000114856 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75662 | 0.75662 | 0.75662 | 0.0 | 75.38 Neigh | 0.10773 | 0.10773 | 0.10773 | 0.0 | 10.73 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 1.49 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.05 Other | | 0.1238 | | | 12.34 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: 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 = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890761 -390.07119 -390.07119 276.92068 236.8441 35.823163 558.09477 -390.07119 0 890800 -390.07621 -390.07621 25.346828 16.004323 22.234311 37.801849 -390.07621 0 890900 -390.07661 -390.07661 -40.421781 -56.279334 -33.109176 -31.876833 -390.07661 0 891000 -390.07665 -390.07665 -0.80689548 -0.021541063 -1.3825588 -1.0165866 -390.07665 0 891100 -390.07665 -390.07665 -1.2310966 -1.1372595 -2.1577186 -0.39831174 -390.07665 0 891200 -390.07665 -390.07665 -0.032387989 -0.26017362 0.23188093 -0.068871275 -390.07665 0 891272 -390.07665 -390.07665 -0.013181463 -0.0095960816 -0.016088591 -0.013859715 -390.07665 0 Loop time of 0.922666 on 1 procs for 511 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071194435 -390.07665002 -390.07665002 Force two-norm initial, final = 0.743599 3.75587e-05 Force max component initial, final = 0.666584 1.92309e-05 Final line search alpha, max atom move = 1 1.92309e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71063 | 0.71063 | 0.71063 | 0.0 | 77.02 Neigh | 0.1022 | 0.1022 | 0.1022 | 0.0 | 11.08 Comm | 0.033272 | 0.033272 | 0.033272 | 0.0 | 3.61 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.07585 | | | 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: 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 = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891272 -390.0716 -390.0716 189.47974 184.0206 0.42063057 383.99799 -390.0716 0 891300 -390.07383 -390.07383 -0.28985693 26.936173 45.307259 -73.113003 -390.07383 0 891400 -390.07406 -390.07406 5.5680479 8.0144867 2.0814295 6.6082276 -390.07406 0 891500 -390.07408 -390.07408 -0.11284209 0.45000221 -0.42163657 -0.3668919 -390.07408 0 891600 -390.07408 -390.07408 0.035090244 0.13645046 0.064940102 -0.096119831 -390.07408 0 891700 -390.07408 -390.07408 -0.0991938 -0.32833213 0.0026249505 0.028125777 -390.07408 0 891800 -390.07408 -390.07408 -0.077306929 -0.092112714 -0.09151854 -0.048289533 -390.07408 0 891900 -390.07408 -390.07408 -0.016700626 -0.0068989109 -0.014019813 -0.029183155 -390.07408 0 892000 -390.07408 -390.07408 -0.016967559 -0.021046581 -0.015921398 -0.013934696 -390.07408 0 892100 -390.07408 -390.07408 -0.0019510189 -0.0099804966 0.003202436 0.00092500378 -390.07408 0 892200 -390.07408 -390.07408 -0.00012423045 4.7403654e-05 -0.00039649068 -2.3604336e-05 -390.07408 0 892300 -390.07408 -390.07408 -0.00033376424 -0.00027662059 -0.00054418677 -0.00018048536 -390.07408 0 892400 -390.07408 -390.07408 -4.7726444e-07 2.2326528e-05 -1.6164345e-05 -7.5939764e-06 -390.07408 0 892500 -390.07408 -390.07408 2.0079012e-08 2.9827537e-08 2.7894421e-08 2.5150772e-09 -390.07408 0 892579 -390.07408 -390.07408 -1.1079266e-08 1.3348167e-08 -1.9954461e-08 -2.6631505e-08 -390.07408 0 Loop time of 2.21002 on 1 procs for 1307 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071603098 -390.074082053 -390.074082053 Force two-norm initial, final = 0.520658 4.35506e-11 Force max component initial, final = 0.458952 3.18315e-11 Final line search alpha, max atom move = 1 3.18315e-11 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8897 | 1.8897 | 1.8897 | 0.0 | 85.50 Neigh | 0.065265 | 0.065265 | 0.065265 | 0.0 | 2.95 Comm | 0.065093 | 0.065093 | 0.065093 | 0.0 | 2.95 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 0.07 Other | | 0.1882 | | | 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: 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 = 83 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 : 892579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892579 -390.0738 -390.0738 101.30077 124.6829 -25.19062 204.41003 -390.0738 0 892600 -390.07434 -390.07434 48.431666 58.015547 66.519172 20.760279 -390.07434 0 892700 -390.07447 -390.07447 5.7544183 4.4552483 7.0072818 5.8007248 -390.07447 0 892800 -390.07447 -390.07447 0.1330146 0.0081155521 -0.2338958 0.62482405 -390.07447 0 892900 -390.07447 -390.07447 0.61757121 0.22333787 0.27351379 1.355862 -390.07447 0 893000 -390.07447 -390.07447 -0.0098302664 -0.010140666 -0.0082217495 -0.011128384 -390.07447 0 893100 -390.07447 -390.07447 -0.00027350704 0.004278641 -0.0032541899 -0.0018449722 -390.07447 0 893200 -390.07447 -390.07447 0.0067747602 0.010884806 -0.00085825596 0.01029773 -390.07447 0 893300 -390.07447 -390.07447 -0.0024759203 -0.0027327572 -0.002148377 -0.0025466267 -390.07447 0 893400 -390.07447 -390.07447 -7.2415932e-09 -1.5650083e-07 6.2703327e-07 -4.9225722e-07 -390.07447 0 893500 -390.07447 -390.07447 -2.3041541e-09 -1.587702e-09 -2.3911007e-09 -2.9336598e-09 -390.07447 0 893508 -390.07447 -390.07447 9.7219479e-10 3.2774574e-09 -1.0363013e-09 6.754283e-10 -390.07447 0 Loop time of 1.80672 on 1 procs for 929 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073804353 -390.074471938 -390.074471938 Force two-norm initial, final = 0.293378 6.93938e-12 Force max component initial, final = 0.244415 3.91925e-12 Final line search alpha, max atom move = 1 3.91925e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5228 | 1.5228 | 1.5228 | 0.0 | 84.29 Neigh | 0.039355 | 0.039355 | 0.039355 | 0.0 | 2.18 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 3.25 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.06 Other | | 0.1845 | | | 10.21 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: 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 = 46 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 : 893508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893508 -390.07459 -390.07459 17.363287 60.562379 -43.984383 35.511863 -390.07459 0 893600 -390.07461 -390.07461 -0.071519618 -0.26199808 -0.73257084 0.78001007 -390.07461 0 893700 -390.07461 -390.07461 0.018843627 -0.030707294 0.089520901 -0.0022827265 -390.07461 0 893800 -390.07461 -390.07461 -0.0042805594 0.0058743457 -0.017610827 -0.0011051969 -390.07461 0 893900 -390.07461 -390.07461 4.3202607e-06 2.9410552e-05 0.00015871902 -0.00017516879 -390.07461 0 894000 -390.07461 -390.07461 -3.2465132e-07 -6.7885283e-06 4.2419736e-06 1.5726007e-06 -390.07461 0 894100 -390.07461 -390.07461 -2.4452477e-09 2.5334308e-09 -1.136486e-10 -9.7555253e-09 -390.07461 0 894200 -390.07461 -390.07461 -9.7699275e-10 2.5489691e-09 -1.5982462e-09 -3.8817012e-09 -390.07461 0 894294 -390.07461 -390.07461 1.5048918e-08 1.5296574e-08 2.2168903e-08 7.6812781e-09 -390.07461 0 Loop time of 1.63327 on 1 procs for 786 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074588481 -390.074606923 -390.074606923 Force two-norm initial, final = 0.0993281 3.36104e-11 Force max component initial, final = 0.0724311 2.65166e-11 Final line search alpha, max atom move = 1 2.65166e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4339 | 1.4339 | 1.4339 | 0.0 | 87.80 Neigh | 0.017987 | 0.017987 | 0.017987 | 0.0 | 1.10 Comm | 0.049804 | 0.049804 | 0.049804 | 0.0 | 3.05 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1305 | | | 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: 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 = 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 : 894294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894294 -390.07373 -390.07373 -66.430622 -8.1052457 -60.796905 -130.38971 -390.07373 0 894300 -390.07392 -390.07392 68.118787 24.692058 100.90182 78.76248 -390.07392 0 894400 -390.07407 -390.07407 0.33615135 0.88954608 -0.34634518 0.46525315 -390.07407 0 894500 -390.07407 -390.07407 -0.13720962 -0.17856171 -0.13989727 -0.093169876 -390.07407 0 894600 -390.07407 -390.07407 -0.0064824061 -0.0085488544 -0.022192713 0.011294349 -390.07407 0 894700 -390.07407 -390.07407 0.00010658686 0.0021998898 0.00071419694 -0.0025943262 -390.07407 0 894800 -390.07407 -390.07407 0.00014898188 0.00042975496 8.5353377e-05 -6.8162689e-05 -390.07407 0 894900 -390.07407 -390.07407 -6.1934907e-06 -6.0909471e-06 -6.0313244e-06 -6.4582006e-06 -390.07407 0 895000 -390.07407 -390.07407 5.6784867e-10 -1.6915224e-09 5.503892e-10 2.8446792e-09 -390.07407 0 895098 -390.07407 -390.07407 1.993594e-09 2.367636e-09 1.1761764e-09 2.4369696e-09 -390.07407 0 Loop time of 1.44025 on 1 procs for 804 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073733212 -390.074066654 -390.074066654 Force two-norm initial, final = 0.17706 6.47262e-12 Force max component initial, final = 0.155948 2.91459e-12 Final line search alpha, max atom move = 1 2.91459e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 80.20 Neigh | 0.042782 | 0.042782 | 0.042782 | 0.0 | 2.97 Comm | 0.03458 | 0.03458 | 0.03458 | 0.0 | 2.40 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.06 Other | | 0.2067 | | | 14.35 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: 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 = 42 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 : 895098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895098 -390.07352 -390.07352 -152.13093 -75.579792 -78.584507 -302.22848 -390.07352 0 895100 -390.07358 -390.07358 -24.539074 -44.593374 -42.009767 12.985918 -390.07358 0 895200 -390.07524 -390.07524 -19.802827 -11.03511 -25.086453 -23.286918 -390.07524 0 895300 -390.07527 -390.07527 1.0218608 0.24796224 -0.54664546 3.3642657 -390.07527 0 895400 -390.07527 -390.07527 1.3198938 0.77800546 1.9626815 1.2189943 -390.07527 0 895500 -390.07527 -390.07527 0.11217751 -0.22176647 0.4731741 0.0851249 -390.07527 0 895600 -390.07527 -390.07527 -0.040148109 0.023525428 -0.047600603 -0.096369153 -390.07527 0 895700 -390.07527 -390.07527 -0.080247226 -0.18676478 -0.17383015 0.11985326 -390.07527 0 895800 -390.07527 -390.07527 -0.0079450074 -0.0088665174 -0.0081675367 -0.006800968 -390.07527 0 895900 -390.07527 -390.07527 -1.831509e-05 5.1998797e-05 1.2001277e-05 -0.00011894534 -390.07527 0 896000 -390.07527 -390.07527 -8.6667907e-07 -1.6071231e-07 -8.9469858e-07 -1.5446263e-06 -390.07527 0 896100 -390.07527 -390.07527 1.7210306e-07 -2.4701525e-07 6.2624968e-07 1.3707474e-07 -390.07527 0 896200 -390.07527 -390.07527 7.08325e-09 1.5625674e-08 -3.5400086e-09 9.1640845e-09 -390.07527 0 896271 -390.07527 -390.07527 2.072406e-09 -1.3008095e-09 4.2851462e-09 3.2328812e-09 -390.07527 0 Loop time of 1.60646 on 1 procs for 1173 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073523716 -390.075273021 -390.075273021 Force two-norm initial, final = 0.394126 7.43918e-12 Force max component initial, final = 0.361414 5.12249e-12 Final line search alpha, max atom move = 1 5.12249e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 85.54 Neigh | 0.040214 | 0.040214 | 0.040214 | 0.0 | 2.50 Comm | 0.04311 | 0.04311 | 0.04311 | 0.0 | 2.68 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.09 Other | | 0.1472 | | | 9.17 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: 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 = 86 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 : 896271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896271 -390.07967 -390.07967 -248.85127 -151.64447 -105.74235 -489.167 -390.07967 0 896300 -390.08356 -390.08356 26.527015 65.251126 -10.369266 24.699185 -390.08356 0 896400 -390.08432 -390.08432 3.6328348 15.321096 -9.5014315 5.0788396 -390.08432 0 896500 -390.08432 -390.08432 -0.61390354 -0.47511428 -0.35793407 -1.0086623 -390.08432 0 896600 -390.08432 -390.08432 -0.66524994 -0.8351824 -0.96680337 -0.19376404 -390.08432 0 896700 -390.08432 -390.08432 -0.465027 0.37717856 -0.7184665 -1.053793 -390.08432 0 896800 -390.08432 -390.08432 -0.23073494 0.1223854 -0.19657348 -0.61801675 -390.08432 0 896900 -390.08432 -390.08432 -0.05450909 -0.1619672 0.0240449 -0.025604968 -390.08432 0 897000 -390.08432 -390.08432 -0.013914216 -0.012456073 -0.016758973 -0.012527603 -390.08432 0 897100 -390.08432 -390.08432 -0.00088247311 -0.00011693207 -0.0010768996 -0.0014535877 -390.08432 0 897137 -390.08432 -390.08432 3.5020149e-06 5.2181222e-06 1.8747391e-06 3.4131834e-06 -390.08432 0 Loop time of 1.76139 on 1 procs for 866 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.079672804 -390.084324039 -390.084324039 Force two-norm initial, final = 0.640042 1.39443e-08 Force max component initial, final = 0.584739 6.23405e-09 Final line search alpha, max atom move = 1 6.23405e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4676 | 1.4676 | 1.4676 | 0.0 | 83.32 Neigh | 0.068717 | 0.068717 | 0.068717 | 0.0 | 3.90 Comm | 0.064488 | 0.064488 | 0.064488 | 0.0 | 3.66 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.05 Other | | 0.1595 | | | 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: 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 = 70 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 : 897137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897137 -390.10134 -390.10134 -334.88846 -216.37127 -134.2384 -654.05572 -390.10134 0 897200 -390.10888 -390.10888 -23.149832 0.38915967 -39.088398 -30.750258 -390.10888 0 897300 -390.10922 -390.10922 -0.58914014 -0.88676217 -0.81081883 -0.069839408 -390.10922 0 897400 -390.10922 -390.10922 0.56279298 0.679507 0.36839629 0.64047564 -390.10922 0 897500 -390.10922 -390.10922 -0.54970487 -0.77414081 -0.28688216 -0.58809163 -390.10922 0 897577 -390.10922 -390.10922 0.04230895 -0.028512882 0.020414896 0.13502484 -390.10922 0 Loop time of 0.864384 on 1 procs for 440 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.101341293 -390.109221565 -390.109221565 Force two-norm initial, final = 0.858271 0.000169241 Force max component initial, final = 0.781335 0.000161279 Final line search alpha, max atom move = 1 0.000161279 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73549 | 0.73549 | 0.73549 | 0.0 | 85.09 Neigh | 0.050303 | 0.050303 | 0.050303 | 0.0 | 5.82 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 1.51 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.06 Other | | 0.06503 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 75 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 : 897577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897577 -390.14464 -390.14464 -372.09266 -238.83471 -144.29287 -733.1504 -390.14464 0 897600 -390.1519 -390.1519 -37.875447 -129.42307 10.233737 5.5629928 -390.1519 0 897700 -390.15308 -390.15308 -14.858579 -8.3901531 -47.058933 10.873348 -390.15308 0 897800 -390.15313 -390.15313 -0.032777161 0.065678985 -0.56375577 0.3997453 -390.15313 0 897900 -390.15313 -390.15313 -0.23279301 -0.31261689 -0.075773294 -0.30998886 -390.15313 0 898000 -390.15313 -390.15313 -0.1942913 -0.42318787 -0.059164549 -0.1005215 -390.15313 0 898100 -390.15313 -390.15313 -0.13592796 -0.039375083 -0.28214047 -0.086268322 -390.15313 0 898127 -390.15313 -390.15313 0.059706096 0.014055731 0.090168157 0.074894401 -390.15313 0 Loop time of 1.24875 on 1 procs for 550 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.14463903 -390.153129603 -390.153129603 Force two-norm initial, final = 0.959547 0.000143376 Force max component initial, final = 0.875095 0.000107544 Final line search alpha, max atom move = 1 0.000107544 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 83.12 Neigh | 0.036765 | 0.036765 | 0.036765 | 0.0 | 2.94 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 3.15 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.05 Other | | 0.1338 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 898127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898127 -390.20455 -390.20455 -348.82881 -218.51199 -124.82489 -703.14954 -390.20455 0 898200 -390.21095 -390.21095 -4.4796863 1.8656434 -3.2377744 -12.066928 -390.21095 0 898300 -390.21108 -390.21108 -3.5423343 -2.4028413 1.1815905 -9.4057521 -390.21108 0 898400 -390.21109 -390.21109 3.3587909 3.5159512 3.5335885 3.0268329 -390.21109 0 898500 -390.21109 -390.21109 0.033870583 0.17872016 -0.11201285 0.034904433 -390.21109 0 898600 -390.21109 -390.21109 -0.088373664 -0.16640997 -0.28334258 0.18463156 -390.21109 0 898700 -390.21109 -390.21109 0.051391613 0.13397692 -0.1184736 0.13867152 -390.21109 0 898800 -390.21109 -390.21109 0.25925604 0.18890908 0.11201388 0.47684516 -390.21109 0 898900 -390.21109 -390.21109 -0.0012509122 -0.0039781092 0.0069513668 -0.0067259942 -390.21109 0 899000 -390.21109 -390.21109 0.0088201588 0.0083329926 0.0056166753 0.012510809 -390.21109 0 899022 -390.21109 -390.21109 0.0067689831 0.0042578322 0.0076757794 0.0083733376 -390.21109 0 Loop time of 1.49842 on 1 procs for 895 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.204552151 -390.211087943 -390.211087943 Force two-norm initial, final = 0.914534 1.54147e-05 Force max component initial, final = 0.838626 9.98579e-06 Final line search alpha, max atom move = 1 9.98579e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 77.79 Neigh | 0.19394 | 0.19394 | 0.19394 | 0.0 | 12.94 Comm | 0.041886 | 0.041886 | 0.041886 | 0.0 | 2.80 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.09586 | | | 6.40 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 272 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899022 -390.27016 -390.27016 -282.81554 -167.42053 -84.309831 -596.71626 -390.27016 0 899100 -390.27444 -390.27444 15.293336 47.764285 -0.90691812 -0.97736072 -390.27444 0 899200 -390.27447 -390.27447 1.4568032 0.3614483 2.3828848 1.6260765 -390.27447 0 899300 -390.27447 -390.27447 1.1598762 0.73960848 1.321432 1.418588 -390.27447 0 899400 -390.27447 -390.27447 -0.00078059738 -0.0067761258 0.0074106402 -0.0029763065 -390.27447 0 899460 -390.27447 -390.27447 -2.734642e-05 0.001062941 -0.00043912094 -0.00070585933 -390.27447 0 Loop time of 0.896663 on 1 procs for 438 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270164009 -390.274466651 -390.274466651 Force two-norm initial, final = 0.767763 1.76149e-06 Force max component initial, final = 0.711257 1.26649e-06 Final line search alpha, max atom move = 1 1.26649e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74982 | 0.74982 | 0.74982 | 0.0 | 83.62 Neigh | 0.058259 | 0.058259 | 0.058259 | 0.0 | 6.50 Comm | 0.037379 | 0.037379 | 0.037379 | 0.0 | 4.17 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.05064 | | | 5.65 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 74 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 : 899460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899460 -390.33357 -390.33357 -208.37611 -90.419929 -47.454317 -487.25409 -390.33357 0 899500 -390.33635 -390.33635 -2.9468359 -18.204891 11.302419 -1.9380359 -390.33635 0 899600 -390.33649 -390.33649 0.059711644 -0.087555421 -0.094643184 0.36133354 -390.33649 0 899700 -390.3365 -390.3365 0.21643064 0.17937976 0.15949297 0.3104192 -390.3365 0 899800 -390.3365 -390.3365 0.058438599 0.00887048 0.071326583 0.095118734 -390.3365 0 899900 -390.3365 -390.3365 0.08244299 0.13209646 -0.041504279 0.15673678 -390.3365 0 900000 -390.3365 -390.3365 0.012046301 0.035628373 -0.00074320081 0.0012537318 -390.3365 0 900100 -390.3365 -390.3365 0.0037794401 -0.00030205277 0.0090745876 0.0025657854 -390.3365 0 900200 -390.3365 -390.3365 -0.0012069807 -0.0010300098 -0.0013933374 -0.0011975949 -390.3365 0 900300 -390.3365 -390.3365 3.2218819e-06 3.7124443e-06 2.8708257e-06 3.0823758e-06 -390.3365 0 900400 -390.3365 -390.3365 -3.4948735e-07 -4.2037397e-07 -3.2074684e-07 -3.0734123e-07 -390.3365 0 900500 -390.3365 -390.3365 3.2769052e-09 4.2209042e-09 5.7722397e-09 -1.6242843e-10 -390.3365 0 900568 -390.3365 -390.3365 5.6185588e-10 2.3068062e-10 2.7958854e-10 1.1752985e-09 -390.3365 0 Loop time of 1.54173 on 1 procs for 1108 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333573152 -390.336495448 -390.336495448 Force two-norm initial, final = 0.613351 2.62305e-12 Force max component initial, final = 0.580535 1.40037e-12 Final line search alpha, max atom move = 1 1.40037e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 85.28 Neigh | 0.024864 | 0.024864 | 0.024864 | 0.0 | 1.61 Comm | 0.056023 | 0.056023 | 0.056023 | 0.0 | 3.63 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.001195 | 0.001195 | 0.001195 | 0.0 | 0.08 Other | | 0.1447 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 900568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900568 -390.39169 -390.39169 -155.17572 11.022529 -35.091366 -441.45831 -390.39169 0 900600 -390.39433 -390.39433 25.413319 9.6060511 47.470354 19.163551 -390.39433 0 900700 -390.3945 -390.3945 9.7843791 14.695129 5.3780673 9.2799415 -390.3945 0 900800 -390.3945 -390.3945 -1.4385831 -2.7361788 -0.44524593 -1.1343247 -390.3945 0 900900 -390.3945 -390.3945 0.31033097 0.22709741 0.28957412 0.41432137 -390.3945 0 901000 -390.3945 -390.3945 -0.017557245 -0.016644831 -0.0026090872 -0.033417818 -390.3945 0 901100 -390.3945 -390.3945 -1.4070508e-05 -0.00026326142 6.5731558e-05 0.00015531834 -390.3945 0 901200 -390.3945 -390.3945 2.3259994e-05 3.8447524e-05 -2.0415331e-05 5.174779e-05 -390.3945 0 901300 -390.3945 -390.3945 3.7504032e-08 1.849299e-07 -1.1758483e-07 4.5167024e-08 -390.3945 0 901400 -390.3945 -390.3945 -3.5603943e-09 -4.1181185e-09 1.8482736e-08 -2.50458e-08 -390.3945 0 901500 -390.3945 -390.3945 3.0312445e-08 4.6531938e-08 2.350451e-09 4.2054946e-08 -390.3945 0 901600 -390.3945 -390.3945 2.0136952e-11 -1.468837e-10 -2.4180987e-10 4.4910443e-10 -390.3945 0 901667 -390.3945 -390.3945 -2.350599e-09 -4.1688731e-09 -2.2955299e-09 -5.8739403e-10 -390.3945 0 Loop time of 1.1489 on 1 procs for 1099 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39168546 -390.394500192 -390.394500192 Force two-norm initial, final = 0.547632 5.89151e-12 Force max component initial, final = 0.525813 4.96355e-12 Final line search alpha, max atom move = 1 4.96355e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99155 | 0.99155 | 0.99155 | 0.0 | 86.30 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 2.03 Comm | 0.028514 | 0.028514 | 0.028514 | 0.0 | 2.48 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.11 Other | | 0.104 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 901667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901667 -390.44831 -390.44831 -207.38373 -10.639404 -57.315179 -554.19659 -390.44831 0 901700 -390.45317 -390.45317 -7.9463371 0.37407053 30.021475 -54.234557 -390.45317 0 901800 -390.4536 -390.4536 -0.11995878 -10.575887 -7.3502134 17.566224 -390.4536 0 901900 -390.45361 -390.45361 4.1023242 5.0170639 4.4332428 2.8566659 -390.45361 0 902000 -390.45361 -390.45361 -0.35761821 -0.96154225 -0.11720938 0.005896989 -390.45361 0 902100 -390.45361 -390.45361 -0.008058531 -0.004910454 -0.011051455 -0.0082136841 -390.45361 0 902200 -390.45361 -390.45361 -0.0016003903 -0.0035241236 0.0041897705 -0.0054668178 -390.45361 0 902300 -390.45361 -390.45361 -0.00018199668 -1.9102269e-05 -0.00028439018 -0.00024249759 -390.45361 0 902400 -390.45361 -390.45361 1.321252e-07 3.2985686e-07 -9.8355417e-09 7.6354266e-08 -390.45361 0 902419 -390.45361 -390.45361 2.2241642e-07 -3.0822296e-07 8.6755969e-09 9.6679662e-07 -390.45361 0 Loop time of 0.876557 on 1 procs for 752 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448308274 -390.453611839 -390.453611839 Force two-norm initial, final = 0.68948 1.4831e-09 Force max component initial, final = 0.659919 1.15142e-09 Final line search alpha, max atom move = 1 1.15142e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70901 | 0.70901 | 0.70901 | 0.0 | 80.89 Neigh | 0.086266 | 0.086266 | 0.086266 | 0.0 | 9.84 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 2.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.09 Other | | 0.05905 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 116 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 : 902419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902419 -390.51269 -390.51269 -238.80021 -73.043334 -58.642065 -584.71523 -390.51269 0 902500 -390.51837 -390.51837 -9.7402505 -5.645796 -14.45211 -9.1228452 -390.51837 0 902600 -390.51845 -390.51845 0.62314657 1.6514439 0.9054577 -0.68746187 -390.51845 0 902700 -390.51845 -390.51845 1.5261349 0.6933484 2.380506 1.5045503 -390.51845 0 902800 -390.51846 -390.51846 0.16531546 -0.1898509 0.81649611 -0.13069882 -390.51846 0 902900 -390.51846 -390.51846 0.0068180078 -0.086028133 0.29578872 -0.18930656 -390.51846 0 903000 -390.51846 -390.51846 0.15998209 0.26816212 0.25959503 -0.047810874 -390.51846 0 903100 -390.51846 -390.51846 -0.0097981568 -0.007252834 -0.0073350109 -0.014806625 -390.51846 0 903103 -390.51846 -390.51846 0.0016093416 0.0044094073 0.0055634509 -0.0051448334 -390.51846 0 Loop time of 0.731634 on 1 procs for 684 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 = -390.512686137 -390.518455395 -390.518455395 Force two-norm initial, final = 0.732113 1.18212e-05 Force max component initial, final = 0.695976 6.61871e-06 Final line search alpha, max atom move = 1 6.61871e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61224 | 0.61224 | 0.61224 | 0.0 | 83.68 Neigh | 0.042532 | 0.042532 | 0.042532 | 0.0 | 5.81 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 2.71 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.05618 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903103 -390.5799 -390.5799 -263.4408 -119.26336 -80.685093 -590.37396 -390.5799 0 903200 -390.58587 -390.58587 -21.330444 -35.395934 -16.055645 -12.539754 -390.58587 0 903300 -390.58593 -390.58593 -2.7124589 -3.3482554 0.44612924 -5.2352506 -390.58593 0 903400 -390.58593 -390.58593 -0.56220837 0.18738491 -0.80827357 -1.0657365 -390.58593 0 903500 -390.58593 -390.58593 0.52497478 0.81340455 -0.31755022 1.07907 -390.58593 0 903600 -390.58593 -390.58593 0.028341089 0.029933455 0.033562349 0.021527462 -390.58593 0 903700 -390.58593 -390.58593 0.012376491 0.024639548 -0.011828237 0.024318162 -390.58593 0 903800 -390.58593 -390.58593 0.0035561509 0.0012924802 0.0071242854 0.0022516872 -390.58593 0 903900 -390.58593 -390.58593 -2.4339643e-05 -3.5505158e-05 -1.3941064e-05 -2.3572708e-05 -390.58593 0 903993 -390.58593 -390.58593 -2.7434441e-10 -7.5254267e-10 -1.4997908e-10 7.9488536e-11 -390.58593 0 Loop time of 1.66696 on 1 procs for 890 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.579899049 -390.585926908 -390.585926908 Force two-norm initial, final = 0.74934 6.86584e-12 Force max component initial, final = 0.702402 1.5279e-12 Final line search alpha, max atom move = 1 1.5279e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 86.76 Neigh | 0.032925 | 0.032925 | 0.032925 | 0.0 | 1.98 Comm | 0.055245 | 0.055245 | 0.055245 | 0.0 | 3.31 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.07 Other | | 0.1312 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 903993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903993 -390.64538 -390.64538 -256.80274 -130.1169 -90.132813 -550.1585 -390.64538 0 904000 -390.64823 -390.64823 -50.57181 -63.399637 -60.291783 -28.024009 -390.64823 0 904100 -390.6499 -390.6499 1.8354308 -1.9672898 6.8221825 0.65139959 -390.6499 0 904200 -390.64993 -390.64993 0.036362242 0.42845053 -0.18111479 -0.13824902 -390.64993 0 904300 -390.64993 -390.64993 0.037557575 0.02459154 0.047870605 0.040210581 -390.64993 0 904400 -390.64993 -390.64993 -0.00093673952 0.0003931044 -0.001806181 -0.001397142 -390.64993 0 904500 -390.64993 -390.64993 -0.00069955024 0.0017548889 -0.0012013552 -0.0026521844 -390.64993 0 904600 -390.64993 -390.64993 0.00013538658 0.00015532589 0.00090059895 -0.0006497651 -390.64993 0 904700 -390.64993 -390.64993 -2.5384082e-07 -1.0567455e-05 8.2650615e-06 1.5408712e-06 -390.64993 0 904800 -390.64993 -390.64993 -2.5890368e-08 -1.5121129e-08 -3.6750765e-08 -2.5799211e-08 -390.64993 0 904833 -390.64993 -390.64993 -8.8624935e-09 -9.4226107e-09 -6.2515478e-08 4.5350608e-08 -390.64993 0 Loop time of 1.20649 on 1 procs for 840 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.645380792 -390.649929879 -390.649929879 Force two-norm initial, final = 0.703451 9.53775e-11 Force max component initial, final = 0.654236 7.43079e-11 Final line search alpha, max atom move = 1 7.43079e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 83.47 Neigh | 0.045442 | 0.045442 | 0.045442 | 0.0 | 3.77 Comm | 0.027299 | 0.027299 | 0.027299 | 0.0 | 2.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.08 Other | | 0.1256 | | | 10.41 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 79 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 : 904833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904833 -390.69685 -390.69685 -184.34939 -117.60955 -43.940266 -391.49835 -390.69685 0 904900 -390.69865 -390.69865 -1.517834 -1.6787204 -2.3220358 -0.55274589 -390.69865 0 905000 -390.6987 -390.6987 0.30500904 0.7467585 0.066256865 0.10201176 -390.6987 0 905100 -390.6987 -390.6987 0.40661242 0.98049503 0.40420875 -0.16486653 -390.6987 0 905200 -390.6987 -390.6987 0.00087231786 0.065349784 -0.03422078 -0.028512051 -390.6987 0 905300 -390.6987 -390.6987 0.0062128096 0.0044380699 0.0069968622 0.0072034966 -390.6987 0 905400 -390.6987 -390.6987 0.020105702 0.014124183 0.048937095 -0.0027441713 -390.6987 0 905500 -390.6987 -390.6987 0.0014512223 0.0025154664 -0.00061504197 0.0024532424 -390.6987 0 905600 -390.6987 -390.6987 -0.00021078041 0.00042233355 -0.00041364375 -0.00064103102 -390.6987 0 905700 -390.6987 -390.6987 -1.9604704e-05 -2.6414241e-05 -2.2471217e-05 -9.9286548e-06 -390.6987 0 905800 -390.6987 -390.6987 3.3187788e-08 1.1974683e-08 1.1373788e-08 7.6214894e-08 -390.6987 0 905900 -390.6987 -390.6987 -4.8281303e-09 -6.7094794e-09 -4.7419542e-09 -3.0329572e-09 -390.6987 0 905942 -390.6987 -390.6987 -3.912549e-10 8.6209566e-10 -1.6681481e-10 -1.8690456e-09 -390.6987 0 Loop time of 1.7301 on 1 procs for 1109 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.696847311 -390.698699893 -390.698699893 Force two-norm initial, final = 0.502079 4.97036e-12 Force max component initial, final = 0.465369 2.22202e-12 Final line search alpha, max atom move = 1 2.22202e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 85.68 Neigh | 0.035196 | 0.035196 | 0.035196 | 0.0 | 2.03 Comm | 0.050463 | 0.050463 | 0.050463 | 0.0 | 2.92 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.08 Other | | 0.1606 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 905942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905942 -390.72491 -390.72491 -113.78001 -120.76536 2.705227 -223.2799 -390.72491 0 906000 -390.72535 -390.72535 5.6252697 9.7635463 3.1286913 3.9835716 -390.72535 0 906100 -390.72538 -390.72538 -0.53510183 -1.4815855 0.63940694 -0.76312688 -390.72538 0 906200 -390.72538 -390.72538 0.078516402 0.31375166 -0.12506351 0.046861058 -390.72538 0 906300 -390.72538 -390.72538 0.60267596 0.68215401 0.11372036 1.0121535 -390.72538 0 906400 -390.72538 -390.72538 -0.20916204 -0.21050823 -0.16804494 -0.24893295 -390.72538 0 906425 -390.72538 -390.72538 0.052192328 0.046073764 0.065165773 0.045337446 -390.72538 0 Loop time of 0.953109 on 1 procs for 483 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.724908839 -390.725380199 -390.725380199 Force two-norm initial, final = 0.306687 0.000124735 Force max component initial, final = 0.26534 7.742e-05 Final line search alpha, max atom move = 1 7.742e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81395 | 0.81395 | 0.81395 | 0.0 | 85.40 Neigh | 0.018738 | 0.018738 | 0.018738 | 0.0 | 1.97 Comm | 0.034984 | 0.034984 | 0.034984 | 0.0 | 3.67 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.05 Other | | 0.08488 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 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 : 906425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906425 -390.72898 -390.72898 -20.804779 -60.87177 40.460668 -42.003235 -390.72898 0 906500 -390.729 -390.729 -0.22175938 -1.0007332 0.34723284 -0.011777777 -390.729 0 906600 -390.729 -390.729 -0.21285235 -0.35188062 -0.22568427 -0.060992165 -390.729 0 906700 -390.729 -390.729 -0.10477824 -0.17152916 -0.052270599 -0.090534979 -390.729 0 906800 -390.729 -390.729 -7.025656e-05 -8.9838633e-05 -0.00020416968 8.3238637e-05 -390.729 0 906899 -390.729 -390.729 0.00033209616 7.0837199e-05 0.00067372412 0.00025172716 -390.729 0 Loop time of 0.860053 on 1 procs for 474 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.728984905 -390.728998268 -390.728998268 Force two-norm initial, final = 0.100282 8.61042e-07 Force max component initial, final = 0.0723275 8.00424e-07 Final line search alpha, max atom move = 1 8.00424e-07 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74968 | 0.74968 | 0.74968 | 0.0 | 87.17 Neigh | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.16 Comm | 0.039336 | 0.039336 | 0.039336 | 0.0 | 4.57 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.06909 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 906899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906899 -390.711 -390.711 69.069461 10.184978 69.138617 127.88479 -390.711 0 906900 -390.71101 -390.71101 -31.550472 -66.83017 -30.677411 2.8561643 -390.71101 0 907000 -390.71118 -390.71118 0.75375517 0.52271579 0.64441559 1.0941341 -390.71118 0 907100 -390.71118 -390.71118 0.10798264 -0.15929676 0.29783185 0.18541284 -390.71118 0 907200 -390.71118 -390.71118 0.42868427 0.86528518 0.25586741 0.16490023 -390.71118 0 907300 -390.71118 -390.71118 -0.0026175071 0.0069668262 -0.0011601335 -0.013659214 -390.71118 0 907400 -390.71118 -390.71118 -0.0041130188 -0.010721903 0.0013502883 -0.0029674415 -390.71118 0 907500 -390.71118 -390.71118 -0.0035208048 -0.003062106 -0.0036058261 -0.0038944823 -390.71118 0 907600 -390.71118 -390.71118 -6.5265263e-05 -6.8347548e-05 -0.0002552233 0.00012777505 -390.71118 0 907700 -390.71118 -390.71118 -6.4400985e-08 -5.3612142e-08 -8.604712e-08 -5.3543692e-08 -390.71118 0 907786 -390.71118 -390.71118 1.7670859e-09 1.9709879e-09 2.4433871e-09 8.8688284e-10 -390.71118 0 Loop time of 1.28102 on 1 procs for 887 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.710998946 -390.711177346 -390.711177346 Force two-norm initial, final = 0.177471 4.69785e-12 Force max component initial, final = 0.151948 2.90331e-12 Final line search alpha, max atom move = 1 2.90331e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 89.26 Neigh | 0.011891 | 0.011891 | 0.011891 | 0.0 | 0.93 Comm | 0.034198 | 0.034198 | 0.034198 | 0.0 | 2.67 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.07 Other | | 0.09039 | | | 7.06 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: 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 = 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 : 907786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907786 -390.67528 -390.67528 131.19215 41.762792 79.536286 272.27737 -390.67528 0 907800 -390.67582 -390.67582 -5.5820897 -7.2389674 -6.8306358 -2.6766659 -390.67582 0 907900 -390.67599 -390.67599 1.1280935 1.0943765 1.1603913 1.1295128 -390.67599 0 908000 -390.67599 -390.67599 -0.41577905 -1.1403021 0.16432108 -0.2713561 -390.67599 0 908100 -390.676 -390.676 -0.019825767 -0.065241114 0.028646926 -0.022883115 -390.676 0 908200 -390.676 -390.676 -0.00089307363 -0.0040824084 0.00025057305 0.0011526144 -390.676 0 908300 -390.676 -390.676 -0.0067678027 -0.0072573155 -0.0075511253 -0.0054949674 -390.676 0 908400 -390.676 -390.676 -0.00016769832 0.00015405926 -7.0636012e-05 -0.00058651821 -390.676 0 908500 -390.676 -390.676 6.1612887e-07 -9.3984696e-06 -7.7295786e-06 1.8976435e-05 -390.676 0 908600 -390.676 -390.676 9.654356e-09 -1.5400357e-07 8.3906785e-08 9.9059849e-08 -390.676 0 908700 -390.676 -390.676 4.6351958e-08 3.4523122e-08 8.7316439e-08 1.7216313e-08 -390.676 0 908800 -390.676 -390.676 4.8687665e-10 -2.6886158e-09 -2.6139976e-10 4.4106455e-09 -390.676 0 908844 -390.676 -390.676 8.4828082e-10 8.5982863e-10 8.2217287e-10 8.6284096e-10 -390.676 0 Loop time of 2.02028 on 1 procs for 1058 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.675282953 -390.675995081 -390.675995081 Force two-norm initial, final = 0.348358 1.96917e-12 Force max component initial, final = 0.323537 1.02519e-12 Final line search alpha, max atom move = 1 1.02519e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7272 | 1.7272 | 1.7272 | 0.0 | 85.50 Neigh | 0.068399 | 0.068399 | 0.068399 | 0.0 | 3.39 Comm | 0.079997 | 0.079997 | 0.079997 | 0.0 | 3.96 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.06 Other | | 0.1433 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 70 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 : 908844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908844 -390.63155 -390.63155 180.79342 69.07321 74.015387 399.29167 -390.63155 0 908900 -390.63313 -390.63313 29.852079 43.235233 36.139886 10.181118 -390.63313 0 909000 -390.63321 -390.63321 -3.053618 -4.6489195 -2.1582513 -2.3536831 -390.63321 0 909100 -390.63322 -390.63322 0.047874383 0.22101773 0.0064469346 -0.083841518 -390.63322 0 909200 -390.63322 -390.63322 -0.027112794 -0.019837032 -0.029778956 -0.031722393 -390.63322 0 909300 -390.63322 -390.63322 0.0075644713 0.0060703348 -0.0076459305 0.02426901 -390.63322 0 909356 -390.63322 -390.63322 0.00014540772 9.8464109e-05 -0.0002277742 0.00056553324 -390.63322 0 Loop time of 0.876722 on 1 procs for 512 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.631546506 -390.633217439 -390.633217439 Force two-norm initial, final = 0.50107 8.14792e-07 Force max component initial, final = 0.474543 6.72022e-07 Final line search alpha, max atom move = 1 6.72022e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68111 | 0.68111 | 0.68111 | 0.0 | 77.69 Neigh | 0.07767 | 0.07767 | 0.07767 | 0.0 | 8.86 Comm | 0.030845 | 0.030845 | 0.030845 | 0.0 | 3.52 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.08647 | | | 9.86 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 909356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909356 -390.59349 -390.59349 205.75047 102.57866 60.764912 453.90783 -390.59349 0 909400 -390.59564 -390.59564 -5.1917253 -6.5284939 -6.0820833 -2.9645985 -390.59564 0 909500 -390.59585 -390.59585 -4.5077226 -11.210725 -5.6499853 3.3375426 -390.59585 0 909600 -390.59586 -390.59586 0.91387534 0.62004271 1.5008357 0.62074763 -390.59586 0 909700 -390.59586 -390.59586 0.026299037 0.19990957 -0.18800146 0.066989002 -390.59586 0 909800 -390.59586 -390.59586 -0.033726223 0.018318141 -0.032258211 -0.087238599 -390.59586 0 909900 -390.59586 -390.59586 -0.00059589885 -0.0008582895 -0.00087519351 -5.4213543e-05 -390.59586 0 910000 -390.59586 -390.59586 -1.2914546e-05 2.9684545e-06 -1.1735558e-05 -2.9976534e-05 -390.59586 0 910007 -390.59586 -390.59586 0.00013380827 7.9820364e-05 -1.540813e-05 0.00033701258 -390.59586 0 Loop time of 1.31192 on 1 procs for 651 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593492114 -390.595861018 -390.595861018 Force two-norm initial, final = 0.571934 4.13616e-07 Force max component initial, final = 0.539591 4.0058e-07 Final line search alpha, max atom move = 1 4.0058e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 79.58 Neigh | 0.10569 | 0.10569 | 0.10569 | 0.0 | 8.06 Comm | 0.049659 | 0.049659 | 0.049659 | 0.0 | 3.79 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1116 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910007 -390.56704 -390.56704 90.085699 -21.324396 54.137812 237.44368 -390.56704 0 910100 -390.5675 -390.5675 2.8971416 5.4766533 5.7753748 -2.5606034 -390.5675 0 910200 -390.5675 -390.5675 0.59641109 0.74383725 0.35696681 0.6884292 -390.5675 0 910300 -390.5675 -390.5675 -0.0017083167 -0.25045908 0.43979136 -0.19445723 -390.5675 0 910400 -390.5675 -390.5675 0.0044381171 0.0059068911 0.0081115507 -0.00070409041 -390.5675 0 910500 -390.5675 -390.5675 0.0013641741 0.00060445081 0.0010683427 0.0024197287 -390.5675 0 910600 -390.5675 -390.5675 4.6706336e-06 -8.1615812e-06 8.7881061e-06 1.3385376e-05 -390.5675 0 910700 -390.5675 -390.5675 -9.1206655e-06 -7.3832266e-06 -1.7247065e-05 -2.7317053e-06 -390.5675 0 910800 -390.5675 -390.5675 1.5534004e-08 7.9323496e-08 7.3225525e-09 -4.0044037e-08 -390.5675 0 910900 -390.5675 -390.5675 -4.4736565e-10 -1.8672655e-09 4.9260802e-10 3.2560575e-11 -390.5675 0 911000 -390.5675 -390.5675 -2.465737e-09 -3.6557426e-09 -2.4949749e-09 -1.2464934e-09 -390.5675 0 911018 -390.5675 -390.5675 -3.7792757e-10 -2.5198226e-10 -2.258546e-10 -6.5594585e-10 -390.5675 0 Loop time of 1.99551 on 1 procs for 1011 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.567044499 -390.567498512 -390.567498512 Force two-norm initial, final = 0.295824 1.15107e-12 Force max component initial, final = 0.282355 7.79937e-13 Final line search alpha, max atom move = 1 7.79937e-13 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7156 | 1.7156 | 1.7156 | 0.0 | 85.97 Neigh | 0.020039 | 0.020039 | 0.020039 | 0.0 | 1.00 Comm | 0.067375 | 0.067375 | 0.067375 | 0.0 | 3.38 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.05 Other | | 0.1912 | | | 9.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 911018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911018 -390.54067 -390.54067 -48.723059 -197.18317 57.029513 -6.0155261 -390.54067 0 911100 -390.54076 -390.54076 -0.15174517 -0.56720605 0.0011663667 0.11080418 -390.54076 0 911200 -390.54076 -390.54076 -0.071897294 0.01298407 -0.091593725 -0.13708223 -390.54076 0 911300 -390.54076 -390.54076 -0.0037889238 -0.0018368513 0.00017933296 -0.0097092531 -390.54076 0 911400 -390.54076 -390.54076 0.0014507969 -4.3666264e-05 0.0016082544 0.0027878025 -390.54076 0 911500 -390.54076 -390.54076 6.0037959e-06 6.2539037e-06 5.8215502e-06 5.9359339e-06 -390.54076 0 911600 -390.54076 -390.54076 1.5794428e-07 1.7737682e-07 2.0823407e-07 8.8221968e-08 -390.54076 0 911672 -390.54076 -390.54076 -3.4819848e-09 -7.2367587e-09 -2.9184754e-09 -2.9072021e-10 -390.54076 0 Loop time of 1.26251 on 1 procs for 654 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540665043 -390.540758512 -390.540758512 Force two-norm initial, final = 0.245967 1.18315e-11 Force max component initial, final = 0.234507 8.60833e-12 Final line search alpha, max atom move = 1 8.60833e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 92.17 Neigh | 0.0044389 | 0.0044389 | 0.0044389 | 0.0 | 0.35 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 1.60 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.07333 | | | 5.81 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 911672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911672 -390.51395 -390.51395 -74.68741 -219.67371 46.729414 -51.117929 -390.51395 0 911700 -390.51411 -390.51411 -6.2928166 -17.80737 -5.901223 4.8301431 -390.51411 0 911800 -390.51411 -390.51411 -0.091666101 0.027545559 -0.31068491 0.0081410442 -390.51411 0 911857 -390.51411 -390.51411 0.0069463043 -0.008779002 0.0067042742 0.022913641 -390.51411 0 Loop time of 0.380302 on 1 procs for 185 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513946743 -390.514111823 -390.514111823 Force two-norm initial, final = 0.276959 6.83768e-05 Force max component initial, final = 0.261238 2.72458e-05 Final line search alpha, max atom move = 1 2.72458e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31284 | 0.31284 | 0.31284 | 0.0 | 82.26 Neigh | 0.045798 | 0.045798 | 0.045798 | 0.0 | 12.04 Comm | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 1.50 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.01 Modify | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.05 Other | | 0.01572 | | | 4.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 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 : 911857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911857 -390.48884 -390.48884 -29.488862 -124.48931 28.581084 7.4416437 -390.48884 0 911900 -390.48887 -390.48887 0.24834204 0.47524909 0.65778816 -0.38801113 -390.48887 0 912000 -390.48887 -390.48887 -0.0015179282 -0.018916566 0.14023054 -0.12586775 -390.48887 0 912100 -390.48887 -390.48887 -0.018384917 0.0084106144 -0.065040802 0.0014754369 -390.48887 0 912200 -390.48887 -390.48887 0.00031926161 0.0053172233 0.027744824 -0.032104262 -390.48887 0 912300 -390.48887 -390.48887 -0.0035450764 -0.0044877008 -0.0036436209 -0.0025039074 -390.48887 0 912400 -390.48887 -390.48887 -7.4460525e-06 -1.4396806e-05 -1.2949421e-05 5.0080694e-06 -390.48887 0 912500 -390.48887 -390.48887 -2.107784e-08 -2.9979586e-07 6.8203924e-08 1.6835842e-07 -390.48887 0 912600 -390.48887 -390.48887 2.040634e-09 5.5461719e-09 -8.2418874e-10 1.3999189e-09 -390.48887 0 912700 -390.48887 -390.48887 1.4531006e-10 1.6600875e-09 -1.0612229e-09 -1.6293441e-10 -390.48887 0 912741 -390.48887 -390.48887 7.2649773e-10 9.9362209e-10 6.931359e-10 4.9273519e-10 -390.48887 0 Loop time of 1.60171 on 1 procs for 884 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488837872 -390.488872273 -390.488872273 Force two-norm initial, final = 0.15318 2.2118e-12 Force max component initial, final = 0.148029 1.18167e-12 Final line search alpha, max atom move = 1 1.18167e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4419 | 1.4419 | 1.4419 | 0.0 | 90.02 Neigh | 0.015129 | 0.015129 | 0.015129 | 0.0 | 0.94 Comm | 0.022323 | 0.022323 | 0.022323 | 0.0 | 1.39 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.1213 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 912741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912741 -390.46674 -390.46674 52.118654 35.417809 7.3865343 113.55162 -390.46674 0 912800 -390.46682 -390.46682 -0.10182153 12.694777 -8.5578697 -4.442372 -390.46682 0 912900 -390.46683 -390.46683 0.13092557 0.14922552 0.093583941 0.14996727 -390.46683 0 913000 -390.46683 -390.46683 0.078304226 -0.08446727 0.089491404 0.22988854 -390.46683 0 913100 -390.46683 -390.46683 0.00092718766 -0.057418631 0.018319687 0.041880508 -390.46683 0 913200 -390.46683 -390.46683 -0.0016436647 -0.0015796149 -0.0036207418 0.00026936257 -390.46683 0 913300 -390.46683 -390.46683 -0.00012407933 -5.1360325e-05 -0.00043870354 0.00011782588 -390.46683 0 913400 -390.46683 -390.46683 -1.5039705e-05 -1.9827214e-05 -1.8762018e-05 -6.5298839e-06 -390.46683 0 913500 -390.46683 -390.46683 -8.8136901e-07 -4.0111095e-07 -7.7157304e-07 -1.471423e-06 -390.46683 0 913600 -390.46683 -390.46683 -1.736861e-09 4.0167194e-09 -8.4974992e-10 -8.3775526e-09 -390.46683 0 913700 -390.46683 -390.46683 -1.5473294e-09 -1.395511e-09 -3.8125872e-10 -2.8652186e-09 -390.46683 0 913721 -390.46683 -390.46683 1.1351795e-09 1.3438506e-09 1.4752769e-09 5.8641115e-10 -390.46683 0 Loop time of 1.23074 on 1 procs for 980 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466740799 -390.466826258 -390.466826258 Force two-norm initial, final = 0.143479 3.26913e-12 Force max component initial, final = 0.135018 1.75438e-12 Final line search alpha, max atom move = 1 1.75438e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 86.79 Neigh | 0.015088 | 0.015088 | 0.015088 | 0.0 | 1.23 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 3.32 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.08 Other | | 0.1054 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 913721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913721 -390.4496 -390.4496 124.14728 181.18485 -13.247492 204.50447 -390.4496 0 913800 -390.45 -390.45 25.394843 5.6406807 32.71749 37.826358 -390.45 0 913900 -390.45 -390.45 0.9544604 1.2363686 0.38177633 1.2452362 -390.45 0 914000 -390.45 -390.45 0.0034622081 0.036130899 -0.0163517 -0.0093925743 -390.45 0 914100 -390.45 -390.45 -0.00082033774 -0.00081746308 -0.00067727849 -0.00096627166 -390.45 0 914200 -390.45 -390.45 2.8200805e-06 3.1315119e-06 2.6446179e-06 2.6841117e-06 -390.45 0 914300 -390.45 -390.45 -1.1431163e-08 -4.0347349e-08 1.4596459e-08 -8.5425993e-09 -390.45 0 914400 -390.45 -390.45 -3.8600946e-09 -2.5265378e-09 -3.642832e-09 -5.4109141e-09 -390.45 0 914497 -390.45 -390.45 3.9237807e-09 9.7058308e-09 4.9649558e-09 -2.8994446e-09 -390.45 0 Loop time of 0.916812 on 1 procs for 776 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449600719 -390.450004993 -390.450004993 Force two-norm initial, final = 0.329417 1.39285e-11 Force max component initial, final = 0.243183 1.15411e-11 Final line search alpha, max atom move = 1 1.15411e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78232 | 0.78232 | 0.78232 | 0.0 | 85.33 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.37 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 2.29 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.09086 | | | 9.91 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 46 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 : 914497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914497 -390.43955 -390.43955 138.80234 232.82477 -28.372536 211.95479 -390.43955 0 914500 -390.43961 -390.43961 23.852303 22.71433 28.705633 20.136947 -390.43961 0 914600 -390.44003 -390.44003 -6.2111115 -9.4065068 -4.5440811 -4.6827466 -390.44003 0 914700 -390.44005 -390.44005 1.6214067 0.52199655 1.3567586 2.9854649 -390.44005 0 914800 -390.44005 -390.44005 0.74336816 1.0215829 1.105935 0.10258658 -390.44005 0 914900 -390.44005 -390.44005 -0.56420856 0.03318923 -0.74038234 -0.98543257 -390.44005 0 915000 -390.44005 -390.44005 -0.21027536 -0.27477412 -0.33930804 -0.016743934 -390.44005 0 915100 -390.44005 -390.44005 -0.0099125406 -0.001507554 -0.019038224 -0.0091918433 -390.44005 0 915200 -390.44005 -390.44005 -0.00050552616 -0.00077450498 0.00087115114 -0.0016132246 -390.44005 0 915251 -390.44005 -390.44005 -0.00052395306 -0.00048634711 -0.00048465557 -0.0006008565 -390.44005 0 Loop time of 1.00093 on 1 procs for 754 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439550227 -390.440046991 -390.440046991 Force two-norm initial, final = 0.37966 1.09698e-06 Force max component initial, final = 0.276909 7.14666e-07 Final line search alpha, max atom move = 1 7.14666e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80906 | 0.80906 | 0.80906 | 0.0 | 80.83 Neigh | 0.022472 | 0.022472 | 0.022472 | 0.0 | 2.25 Comm | 0.067346 | 0.067346 | 0.067346 | 0.0 | 6.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.08 Other | | 0.1011 | | | 10.10 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 60 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 : 915251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915251 -390.43774 -390.43774 61.056265 140.25101 -26.310477 69.22826 -390.43774 0 915300 -390.43779 -390.43779 -1.6782841 -0.54178158 -2.1399795 -2.3530912 -390.43779 0 915400 -390.43779 -390.43779 -0.096854815 0.039142638 -0.20045863 -0.12924845 -390.43779 0 915500 -390.43779 -390.43779 0.04486321 0.089975364 0.1120561 -0.06744183 -390.43779 0 915600 -390.43779 -390.43779 0.0042198399 -0.023813282 -0.022414894 0.058887696 -390.43779 0 915700 -390.43779 -390.43779 -0.00012446235 -5.3945642e-05 -3.5029774e-05 -0.00028441163 -390.43779 0 915800 -390.43779 -390.43779 -1.341721e-06 -3.4944196e-06 -1.4445169e-06 9.1377369e-07 -390.43779 0 915900 -390.43779 -390.43779 -2.237617e-07 -1.5149905e-06 -1.3773727e-07 9.8144263e-07 -390.43779 0 915936 -390.43779 -390.43779 3.3194823e-09 8.7607181e-09 1.2176658e-08 -1.0978929e-08 -390.43779 0 Loop time of 0.903556 on 1 procs for 685 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.437739744 -390.437790308 -390.437790308 Force two-norm initial, final = 0.188898 1.75811e-10 Force max component initial, final = 0.166844 3.6511e-11 Final line search alpha, max atom move = 1 3.6511e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81111 | 0.81111 | 0.81111 | 0.0 | 89.77 Neigh | 0.011995 | 0.011995 | 0.011995 | 0.0 | 1.33 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 2.16 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.05998 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 915936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915936 -390.44626 -390.44626 -97.07117 -52.38246 -27.623448 -211.2076 -390.44626 0 916000 -390.4474 -390.4474 -1.4849633 0.46753285 -7.2155408 2.2931179 -390.4474 0 916100 -390.44744 -390.44744 -0.81036353 -0.99850715 -1.0043851 -0.42819829 -390.44744 0 916200 -390.44744 -390.44744 -0.23410965 0.091696208 -0.20953828 -0.58448689 -390.44744 0 916300 -390.44744 -390.44744 -0.01737757 0.0040517248 -0.03461501 -0.021569424 -390.44744 0 916400 -390.44744 -390.44744 -0.00046199364 0.0011752593 -0.0023896832 -0.00017155699 -390.44744 0 916500 -390.44744 -390.44744 -0.010603779 -0.006059163 -0.016192431 -0.0095597432 -390.44744 0 916600 -390.44744 -390.44744 -0.00024469283 -0.0021866228 0.00031247749 0.0011400668 -390.44744 0 916700 -390.44744 -390.44744 -6.2213941e-06 2.8731579e-05 7.2081616e-06 -5.4603923e-05 -390.44744 0 916800 -390.44744 -390.44744 -3.7623476e-09 -9.5263052e-09 -6.4108239e-09 4.6500862e-09 -390.44744 0 916900 -390.44744 -390.44744 -6.3256906e-10 -6.1683202e-10 -3.1837377e-10 -9.6250139e-10 -390.44744 0 Loop time of 1.17058 on 1 procs for 964 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446259011 -390.447437555 -390.447437555 Force two-norm initial, final = 0.273999 5.53409e-12 Force max component initial, final = 0.251279 1.14517e-12 Final line search alpha, max atom move = 1 1.14517e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96157 | 0.96157 | 0.96157 | 0.0 | 82.14 Neigh | 0.066729 | 0.066729 | 0.066729 | 0.0 | 5.70 Comm | 0.025122 | 0.025122 | 0.025122 | 0.0 | 2.15 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.016597 | 0.016597 | 0.016597 | 0.0 | 1.42 Other | | 0.1004 | | | 8.58 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: 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 = 48 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 : 916900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916900 -390.46951 -390.46951 -150.14275 -90.732981 -47.002442 -312.69283 -390.46951 0 917000 -390.47137 -390.47137 22.045835 11.385453 36.380536 18.371515 -390.47137 0 917100 -390.47144 -390.47144 -0.042751412 -0.016569053 0.046300074 -0.15798526 -390.47144 0 917200 -390.47144 -390.47144 -0.039206016 0.064298995 -0.43324407 0.25132703 -390.47144 0 917300 -390.47144 -390.47144 -0.0036481746 0.015416819 -0.05620355 0.029842207 -390.47144 0 917400 -390.47144 -390.47144 0.0025496434 0.003001926 0.002361116 0.002285888 -390.47144 0 917500 -390.47144 -390.47144 8.3816449e-06 -1.9254785e-05 1.9907295e-05 2.4492425e-05 -390.47144 0 917600 -390.47144 -390.47144 -7.0140927e-09 -4.2525653e-07 3.8042202e-07 2.3792228e-08 -390.47144 0 917700 -390.47144 -390.47144 -4.7358573e-09 -5.8432178e-09 -2.6744901e-09 -5.6898639e-09 -390.47144 0 917795 -390.47144 -390.47144 -3.8207043e-09 -8.6104576e-10 -6.4132975e-09 -4.1877696e-09 -390.47144 0 Loop time of 1.21806 on 1 procs for 895 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469506654 -390.471435698 -390.471435698 Force two-norm initial, final = 0.406992 9.43112e-12 Force max component initial, final = 0.371919 7.62438e-12 Final line search alpha, max atom move = 1 7.62438e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99147 | 0.99147 | 0.99147 | 0.0 | 81.40 Neigh | 0.062892 | 0.062892 | 0.062892 | 0.0 | 5.16 Comm | 0.054432 | 0.054432 | 0.054432 | 0.0 | 4.47 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.07 Other | | 0.1082 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 917795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917795 -390.49774 -390.49774 -108.46258 -31.678675 -64.478484 -229.23059 -390.49774 0 917800 -390.49821 -390.49821 -89.278842 -218.58025 -134.30876 85.052486 -390.49821 0 917900 -390.49858 -390.49858 -0.35452273 1.7503255 -2.543762 -0.27013168 -390.49858 0 918000 -390.49859 -390.49859 0.46991768 0.55862546 0.78715911 0.063968458 -390.49859 0 918100 -390.49859 -390.49859 0.0026188374 0.0094742208 0.00086555414 -0.0024832627 -390.49859 0 918200 -390.49859 -390.49859 0.0044766383 0.0038514381 0.005148423 0.0044300537 -390.49859 0 918300 -390.49859 -390.49859 -7.7924944e-07 -1.240623e-06 -1.9998041e-07 -8.9714492e-07 -390.49859 0 918400 -390.49859 -390.49859 1.4651991e-08 1.0050429e-08 8.3387395e-09 2.5566803e-08 -390.49859 0 Loop time of 1.00141 on 1 procs for 605 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497741238 -390.498587633 -390.498587633 Force two-norm initial, final = 0.296384 4.31884e-11 Force max component initial, final = 0.272561 3.04017e-11 Final line search alpha, max atom move = 1 3.04017e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90386 | 0.90386 | 0.90386 | 0.0 | 90.26 Neigh | 0.022408 | 0.022408 | 0.022408 | 0.0 | 2.24 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 1.59 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.05849 | | | 5.84 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 52 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 : 918400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918400 -390.51694 -390.51694 -60.42119 8.5700248 -66.883826 -122.94977 -390.51694 0 918500 -390.51717 -390.51717 -2.8140368 -3.4490161 -2.9031337 -2.0899606 -390.51717 0 918600 -390.51717 -390.51717 -0.31075909 -0.45698966 -0.1435358 -0.33175181 -390.51717 0 918700 -390.51717 -390.51717 -0.15057058 0.069395965 -0.33284592 -0.18826179 -390.51717 0 918800 -390.51717 -390.51717 0.051318237 0.015107246 0.085212345 0.05363512 -390.51717 0 918900 -390.51717 -390.51717 0.0066423702 -0.013533982 0.0084992439 0.024961849 -390.51717 0 919000 -390.51717 -390.51717 0.0041449734 -0.0016423033 0.008192358 0.0058848656 -390.51717 0 919100 -390.51717 -390.51717 -0.010657148 -0.0050758305 -0.020618419 -0.0062771942 -390.51717 0 919200 -390.51717 -390.51717 0.00055350269 0.00048530564 0.00030683097 0.00086837146 -390.51717 0 919300 -390.51717 -390.51717 1.2026991e-08 1.3516738e-07 -7.2193947e-08 -2.6892458e-08 -390.51717 0 919400 -390.51717 -390.51717 1.1607004e-08 -1.0827875e-07 2.1299609e-07 -6.9896325e-08 -390.51717 0 919500 -390.51717 -390.51717 -1.2221984e-08 -4.6117071e-09 -1.7826779e-08 -1.4227467e-08 -390.51717 0 919600 -390.51717 -390.51717 -7.3247556e-10 3.5258377e-10 1.4207982e-10 -2.6920903e-09 -390.51717 0 919607 -390.51717 -390.51717 -2.5465296e-09 -2.5790028e-09 -1.8230807e-09 -3.2375052e-09 -390.51717 0 Loop time of 1.54117 on 1 procs for 1207 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516940913 -390.517172299 -390.517172299 Force two-norm initial, final = 0.171858 5.87297e-12 Force max component initial, final = 0.146161 3.84884e-12 Final line search alpha, max atom move = 1 3.84884e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3463 | 1.3463 | 1.3463 | 0.0 | 87.36 Neigh | 0.05554 | 0.05554 | 0.05554 | 0.0 | 3.60 Comm | 0.030203 | 0.030203 | 0.030203 | 0.0 | 1.96 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.08 Other | | 0.1076 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 36 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 : 919607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919607 -390.521 -390.521 -6.5046991 48.559403 -54.774002 -13.299499 -390.521 0 919700 -390.52101 -390.52101 0.077639998 0.099636487 0.033031448 0.10025206 -390.52101 0 919800 -390.52101 -390.52101 -8.7381221e-05 0.012330146 -0.039179584 0.026587294 -390.52101 0 919900 -390.52101 -390.52101 -0.038993738 -0.034904991 -0.058174168 -0.023902056 -390.52101 0 920000 -390.52101 -390.52101 5.0962348e-05 0.00036807806 0.0019349541 -0.0021501451 -390.52101 0 920100 -390.52101 -390.52101 2.1808374e-07 -2.1059604e-06 3.0774089e-06 -3.1719721e-07 -390.52101 0 920200 -390.52101 -390.52101 -4.3245541e-10 -1.8590371e-09 3.1903438e-10 2.4263652e-10 -390.52101 0 920300 -390.52101 -390.52101 -1.1214916e-09 -2.2040237e-09 -8.8910982e-10 -2.713412e-10 -390.52101 0 920334 -390.52101 -390.52101 -9.1501079e-10 -1.7640452e-09 -9.9794241e-10 1.6955188e-11 -390.52101 0 Loop time of 0.852321 on 1 procs for 727 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521003715 -390.521012099 -390.521012099 Force two-norm initial, final = 0.0885897 2.68694e-12 Force max component initial, final = 0.0651079 2.09666e-12 Final line search alpha, max atom move = 1 2.09666e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7457 | 0.7457 | 0.7457 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018099 | 0.018099 | 0.018099 | 0.0 | 2.12 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.08761 | | | 10.28 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 920334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920334 -390.50709 -390.50709 56.189514 86.597739 -36.105094 118.0759 -390.50709 0 920400 -390.5073 -390.5073 13.756677 14.469769 7.0493589 19.750902 -390.5073 0 920500 -390.50731 -390.50731 0.47788724 0.67663242 0.41527807 0.34175122 -390.50731 0 920600 -390.50731 -390.50731 0.0017729439 0.016699175 0.017400379 -0.028780722 -390.50731 0 920700 -390.50731 -390.50731 -0.0029213316 -0.0057244141 0.0029718152 -0.0060113959 -390.50731 0 920800 -390.50731 -390.50731 -1.599043e-07 -2.4946275e-06 2.375723e-06 -3.6080839e-07 -390.50731 0 920900 -390.50731 -390.50731 -1.8443429e-09 -1.2126291e-08 4.6698379e-09 1.9234243e-09 -390.50731 0 921000 -390.50731 -390.50731 1.5073853e-09 -8.193772e-11 2.3776531e-09 2.2264405e-09 -390.50731 0 921017 -390.50731 -390.50731 3.6271531e-09 2.1598372e-09 4.1321069e-09 4.5895154e-09 -390.50731 0 Loop time of 0.804542 on 1 procs for 683 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507093472 -390.507313282 -390.507313282 Force two-norm initial, final = 0.183462 7.90538e-12 Force max component initial, final = 0.140351 5.45514e-12 Final line search alpha, max atom move = 1 5.45514e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72463 | 0.72463 | 0.72463 | 0.0 | 90.07 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 1.13 Comm | 0.016795 | 0.016795 | 0.016795 | 0.0 | 2.09 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.09 Other | | 0.05313 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 921017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921017 -390.47457 -390.47457 121.3487 90.57274 -2.7195543 276.1929 -390.47457 0 921100 -390.47587 -390.47587 -9.6342872 -24.998344 -0.82842053 -3.0760977 -390.47587 0 921200 -390.47589 -390.47589 0.24476268 0.2824559 0.23423177 0.21760038 -390.47589 0 921300 -390.47589 -390.47589 0.0086160671 -0.73085387 0.16026361 0.59643846 -390.47589 0 921400 -390.47589 -390.47589 -0.0010968963 -0.023099501 0.019920267 -0.00011145484 -390.47589 0 921500 -390.47589 -390.47589 -0.00013956448 -6.0201515e-05 -0.00051043089 0.00015193896 -390.47589 0 921600 -390.47589 -390.47589 -1.6019015e-05 -1.9050952e-05 -1.3941723e-05 -1.5064371e-05 -390.47589 0 921700 -390.47589 -390.47589 -1.7872379e-09 -1.1280399e-08 -7.8032135e-09 1.3721899e-08 -390.47589 0 921800 -390.47589 -390.47589 -6.4332573e-09 -6.7005916e-09 -5.7138123e-09 -6.8853681e-09 -390.47589 0 921866 -390.47589 -390.47589 9.6442996e-10 -7.8708155e-10 3.6381741e-09 4.2197347e-11 -390.47589 0 Loop time of 0.923685 on 1 procs for 849 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474572712 -390.475887754 -390.475887754 Force two-norm initial, final = 0.358309 5.98376e-12 Force max component initial, final = 0.328331 4.32635e-12 Final line search alpha, max atom move = 1 4.32635e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80371 | 0.80371 | 0.80371 | 0.0 | 87.01 Neigh | 0.028294 | 0.028294 | 0.028294 | 0.0 | 3.06 Comm | 0.021829 | 0.021829 | 0.021829 | 0.0 | 2.36 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.06884 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 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 : 921866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921866 -390.42896 -390.42896 196.78878 99.611712 42.123661 448.63098 -390.42896 0 921900 -390.43249 -390.43249 22.391836 40.476047 38.88038 -12.180917 -390.43249 0 922000 -390.43292 -390.43292 6.5079914 10.664723 -2.9680775 11.827329 -390.43292 0 922100 -390.43293 -390.43293 -1.6890909 -1.1445931 -2.2299388 -1.6927408 -390.43293 0 922200 -390.43293 -390.43293 -0.22736913 0.0049041555 -0.89625554 0.20924399 -390.43293 0 922300 -390.43293 -390.43293 -0.52087642 -1.0863819 -0.28930536 -0.18694201 -390.43293 0 922400 -390.43293 -390.43293 -0.019499139 -0.011664334 -0.029933123 -0.01689996 -390.43293 0 922500 -390.43293 -390.43293 -0.018995965 -0.059429345 0.015843605 -0.013402156 -390.43293 0 922600 -390.43293 -390.43293 2.0104263e-05 -0.0004292304 -0.00017298242 0.00066252562 -390.43293 0 922700 -390.43293 -390.43293 9.9611163e-06 1.1631191e-05 8.9568469e-06 9.295311e-06 -390.43293 0 922800 -390.43293 -390.43293 1.6096741e-08 4.4669183e-07 -3.8641212e-07 -1.1989487e-08 -390.43293 0 922900 -390.43293 -390.43293 5.2683028e-09 -1.5061773e-08 2.6782575e-08 4.0841067e-09 -390.43293 0 923000 -390.43293 -390.43293 6.8869898e-09 3.4593621e-08 -3.0143148e-08 1.6210496e-08 -390.43293 0 923100 -390.43293 -390.43293 3.565188e-09 5.964081e-09 5.247331e-10 4.2067501e-09 -390.43293 0 923173 -390.43293 -390.43293 -9.771845e-10 -1.2576711e-09 -8.9947289e-10 -7.7440956e-10 -390.43293 0 Loop time of 2.07404 on 1 procs for 1307 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428956761 -390.432934632 -390.432934632 Force two-norm initial, final = 0.571392 2.27643e-12 Force max component initial, final = 0.53346 1.49641e-12 Final line search alpha, max atom move = 1 1.49641e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 87.91 Neigh | 0.039982 | 0.039982 | 0.039982 | 0.0 | 1.93 Comm | 0.04585 | 0.04585 | 0.04585 | 0.0 | 2.21 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.017 | 0.017 | 0.017 | 0.0 | 0.82 Other | | 0.1476 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 98 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 : 923173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923173 -390.38335 -390.38335 233.90621 97.086407 63.808628 540.82358 -390.38335 0 923200 -390.38863 -390.38863 -19.537695 -61.674791 -14.426477 17.488184 -390.38863 0 923300 -390.38959 -390.38959 -2.6695222 0.21866411 -6.3067808 -1.9204498 -390.38959 0 923400 -390.38963 -390.38963 -0.36706582 0.69139934 -1.2859273 -0.50666949 -390.38963 0 923500 -390.38963 -390.38963 0.041651713 0.028078924 0.027447927 0.069428288 -390.38963 0 923600 -390.38963 -390.38963 -0.004489058 0.04087731 -0.059378127 0.0050336435 -390.38963 0 923700 -390.38963 -390.38963 0.00040908106 0.0016362627 -0.00083088258 0.00042186307 -390.38963 0 923800 -390.38963 -390.38963 1.0020062e-06 1.0208298e-05 4.3659279e-06 -1.1568207e-05 -390.38963 0 923900 -390.38963 -390.38963 -3.7115623e-06 -3.7836081e-06 -3.4601366e-06 -3.8909422e-06 -390.38963 0 924000 -390.38963 -390.38963 1.0665013e-08 2.062103e-08 -4.438624e-08 5.5760251e-08 -390.38963 0 924097 -390.38963 -390.38963 -7.1515993e-09 -2.2317929e-08 1.1103099e-08 -1.0239968e-08 -390.38963 0 Loop time of 1.40103 on 1 procs for 924 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.383353593 -390.389631427 -390.389631427 Force two-norm initial, final = 0.687701 3.32982e-11 Force max component initial, final = 0.643404 2.65716e-11 Final line search alpha, max atom move = 1 2.65716e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 83.79 Neigh | 0.087105 | 0.087105 | 0.087105 | 0.0 | 6.22 Comm | 0.04179 | 0.04179 | 0.04179 | 0.0 | 2.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.07 Other | | 0.09699 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 101 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924097 -390.34564 -390.34564 186.54507 44.593605 37.158105 477.88349 -390.34564 0 924100 -390.34596 -390.34596 289.2502 260.45116 244.89102 362.40843 -390.34596 0 924200 -390.35117 -390.35117 -9.9949481 -15.999886 4.7135298 -18.698488 -390.35117 0 924300 -390.35128 -390.35128 -0.43826784 -0.40717387 -0.43243294 -0.4751967 -390.35128 0 924400 -390.35128 -390.35128 -0.53383951 -0.27005268 -0.78683538 -0.54463046 -390.35128 0 924500 -390.35128 -390.35128 -0.90625189 -0.050723685 -1.6598969 -1.0081351 -390.35128 0 924600 -390.35128 -390.35128 -0.43367098 0.11368523 -0.72116345 -0.69353473 -390.35128 0 924700 -390.35128 -390.35128 -0.093058455 0.013586914 -0.15979772 -0.13296456 -390.35128 0 924800 -390.35128 -390.35128 -0.0015429031 -0.0014479626 -0.0068874403 0.0037066937 -390.35128 0 924900 -390.35128 -390.35128 -0.033535376 -0.028520871 -0.059534229 -0.012551027 -390.35128 0 925000 -390.35128 -390.35128 -0.015076094 -0.018255127 0.0089994557 -0.035972611 -390.35128 0 925100 -390.35128 -390.35128 -0.0085315792 -0.0039504136 -0.027940376 0.0062960525 -390.35128 0 925200 -390.35128 -390.35128 -0.0065777615 0.0098025906 -0.018351049 -0.011184826 -390.35128 0 925300 -390.35128 -390.35128 -7.9864182e-06 -7.2053497e-06 -6.75093e-06 -1.0002975e-05 -390.35128 0 925400 -390.35128 -390.35128 -6.8472631e-07 -7.1614859e-07 -6.3461331e-07 -7.0341702e-07 -390.35128 0 925493 -390.35128 -390.35128 -3.8327972e-09 -1.8699782e-08 6.0726763e-09 1.1287139e-09 -390.35128 0 Loop time of 1.76075 on 1 procs for 1396 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345640461 -390.351280134 -390.351280134 Force two-norm initial, final = 0.603798 2.41907e-11 Force max component initial, final = 0.568884 2.22765e-11 Final line search alpha, max atom move = 1 2.22765e-11 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4932 | 1.4932 | 1.4932 | 0.0 | 84.80 Neigh | 0.060416 | 0.060416 | 0.060416 | 0.0 | 3.43 Comm | 0.050674 | 0.050674 | 0.050674 | 0.0 | 2.88 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.08 Other | | 0.1547 | | | 8.79 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 79 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 : 925493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925493 -390.31487 -390.31487 136.45207 -32.632647 39.884429 402.10441 -390.31487 0 925500 -390.31777 -390.31777 -38.177623 -41.305178 -31.370314 -41.857377 -390.31777 0 925600 -390.31919 -390.31919 -2.4979945 -7.8783996 -14.689345 15.073761 -390.31919 0 925700 -390.31924 -390.31924 -0.90592934 -2.4341944 -0.97221572 0.6886221 -390.31924 0 925800 -390.31924 -390.31924 -0.32394948 -0.54283883 -0.16413118 -0.26487844 -390.31924 0 925900 -390.31924 -390.31924 0.036163406 0.064738937 0.15315472 -0.10940344 -390.31924 0 926000 -390.31924 -390.31924 0.062571891 0.078663648 0.040135303 0.068916723 -390.31924 0 926100 -390.31924 -390.31924 0.069437076 0.0111101 0.11083221 0.086368922 -390.31924 0 926200 -390.31924 -390.31924 0.31397482 0.24480798 0.34909237 0.3480241 -390.31924 0 926300 -390.31924 -390.31924 -0.0010206052 0.007066278 -0.0086599729 -0.0014681207 -390.31924 0 926400 -390.31924 -390.31924 0.00090719351 0.00082777664 0.0004857675 0.0014080364 -390.31924 0 926500 -390.31924 -390.31924 5.4532903e-05 5.8003139e-05 -3.1106479e-06 0.00010870622 -390.31924 0 926600 -390.31924 -390.31924 -2.3148e-09 1.1643733e-08 -1.2286095e-08 -6.3020381e-09 -390.31924 0 926700 -390.31924 -390.31924 -9.3123209e-09 -6.0310182e-09 -7.5485617e-09 -1.4357383e-08 -390.31924 0 926736 -390.31924 -390.31924 1.8208351e-08 1.6589127e-08 2.2040101e-08 1.5995824e-08 -390.31924 0 Loop time of 1.2455 on 1 procs for 1243 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314865203 -390.319237049 -390.319237049 Force two-norm initial, final = 0.515541 3.85121e-11 Force max component initial, final = 0.478946 2.62602e-11 Final line search alpha, max atom move = 1 2.62602e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 87.07 Neigh | 0.031413 | 0.031413 | 0.031413 | 0.0 | 2.52 Comm | 0.03196 | 0.03196 | 0.03196 | 0.0 | 2.57 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.10 Other | | 0.09617 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 80 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 : 926736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926736 -390.28435 -390.28435 35.451883 -103.34505 14.095206 195.6055 -390.28435 0 926800 -390.28583 -390.28583 7.952963 -2.7643648 17.296624 9.3266298 -390.28583 0 926900 -390.28585 -390.28585 0.24946478 -0.47648903 1.6988127 -0.47392935 -390.28585 0 927000 -390.28585 -390.28585 -0.40648028 -0.44648475 -0.72029431 -0.052661771 -390.28585 0 927100 -390.28585 -390.28585 -0.61346032 -0.70346253 -1.2425512 0.1056328 -390.28585 0 927200 -390.28585 -390.28585 -0.18599362 -0.0026374929 -0.18916211 -0.36618127 -390.28585 0 927300 -390.28585 -390.28585 0.020603472 0.0077725923 0.040963266 0.013074557 -390.28585 0 927400 -390.28585 -390.28585 0.0011142808 -0.00067384802 0.0017944454 0.0022222451 -390.28585 0 927469 -390.28585 -390.28585 -0.010860892 -0.0088759409 -0.0074705557 -0.01623618 -390.28585 0 Loop time of 1.53581 on 1 procs for 733 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284354938 -390.285852109 -390.285852109 Force two-norm initial, final = 0.292228 2.39008e-05 Force max component initial, final = 0.233078 1.93448e-05 Final line search alpha, max atom move = 1 1.93448e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 87.46 Neigh | 0.036315 | 0.036315 | 0.036315 | 0.0 | 2.36 Comm | 0.050055 | 0.050055 | 0.050055 | 0.0 | 3.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.06 Other | | 0.1052 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 927469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927469 -390.24444 -390.24444 73.080015 -5.5995491 11.774049 213.06555 -390.24444 0 927500 -390.24596 -390.24596 -32.139786 -22.159785 -26.952558 -47.307014 -390.24596 0 927600 -390.246 -390.246 1.2555316 1.6575993 1.1545651 0.95443032 -390.246 0 927700 -390.246 -390.246 0.1470426 0.13236881 0.13198413 0.17677486 -390.246 0 927800 -390.246 -390.246 -0.12181651 -0.1350019 -0.11084898 -0.11959865 -390.246 0 927900 -390.246 -390.246 -0.0033733719 -0.0033698252 0.00031724037 -0.0070675308 -390.246 0 928000 -390.246 -390.246 0.0011179947 0.0012427873 0.0010454324 0.0010657645 -390.246 0 928100 -390.246 -390.246 -3.3631274e-06 -1.7255043e-05 -1.6021483e-05 2.3187144e-05 -390.246 0 928200 -390.246 -390.246 -6.0174577e-06 9.1361325e-07 -1.3511465e-05 -5.4545209e-06 -390.246 0 928300 -390.246 -390.246 5.8172855e-09 6.3446361e-09 2.6165436e-08 -1.5058215e-08 -390.246 0 928362 -390.246 -390.246 1.5947877e-08 1.211765e-08 1.585632e-08 1.9869661e-08 -390.246 0 Loop time of 1.68176 on 1 procs for 893 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.24443765 -390.246000984 -390.246000984 Force two-norm initial, final = 0.286297 3.77599e-11 Force max component initial, final = 0.253915 2.36788e-11 Final line search alpha, max atom move = 1 2.36788e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 84.21 Neigh | 0.049467 | 0.049467 | 0.049467 | 0.0 | 2.94 Comm | 0.038907 | 0.038907 | 0.038907 | 0.0 | 2.31 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.176 | | | 10.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 44 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 : 928362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928362 -390.24185 -390.24185 57.285968 -0.76953923 46.568167 126.05928 -390.24185 0 928400 -390.24199 -390.24199 -1.8638812 -4.7573771 0.76044983 -1.5947163 -390.24199 0 928500 -390.242 -390.242 -0.10683632 -0.10334167 -0.10293781 -0.11422949 -390.242 0 928600 -390.242 -390.242 0.027434279 -0.0031112692 0.053290108 0.032123998 -390.242 0 928700 -390.242 -390.242 0.03076747 0.023063455 0.043742206 0.02549675 -390.242 0 928795 -390.242 -390.242 0.00018723318 2.6302807e-05 0.00057977822 -4.4381481e-05 -390.242 0 Loop time of 0.843574 on 1 procs for 433 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241851965 -390.242003576 -390.242003576 Force two-norm initial, final = 0.163183 9.16007e-07 Force max component initial, final = 0.150252 6.91072e-07 Final line search alpha, max atom move = 1 6.91072e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71613 | 0.71613 | 0.71613 | 0.0 | 84.89 Neigh | 0.022209 | 0.022209 | 0.022209 | 0.0 | 2.63 Comm | 0.011674 | 0.011674 | 0.011674 | 0.0 | 1.38 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.012719 | 0.012719 | 0.012719 | 0.0 | 1.51 Other | | 0.08075 | | | 9.57 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 928795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928795 -390.19129 -390.19129 148.55877 86.667297 29.036528 329.9725 -390.19129 0 928800 -390.19311 -390.19311 -314.68703 -342.22035 -432.454 -169.38673 -390.19311 0 928900 -390.19392 -390.19392 14.53997 14.848847 14.895848 13.875216 -390.19392 0 929000 -390.19394 -390.19394 -0.17373558 0.065590465 -0.50665834 -0.080138869 -390.19394 0 929100 -390.19394 -390.19394 -0.029121464 0.13092939 -0.11991438 -0.098379406 -390.19394 0 929200 -390.19394 -390.19394 -0.0078157205 -0.065443515 0.031034918 0.010961435 -390.19394 0 929300 -390.19394 -390.19394 -1.9396436e-05 -0.0019680542 0.0018653111 4.4553793e-05 -390.19394 0 929400 -390.19394 -390.19394 -0.00016142107 0.00031793505 0.00015934989 -0.00096154814 -390.19394 0 929500 -390.19394 -390.19394 1.5349763e-06 -1.0209519e-06 5.6513538e-06 -2.5472962e-08 -390.19394 0 929600 -390.19394 -390.19394 1.3024435e-09 2.0452494e-09 5.8405011e-09 -3.9784199e-09 -390.19394 0 929700 -390.19394 -390.19394 5.586636e-09 1.6044188e-08 8.0418413e-09 -7.3261214e-09 -390.19394 0 929735 -390.19394 -390.19394 -6.5471789e-10 1.7613736e-09 1.3948889e-09 -5.1204161e-09 -390.19394 0 Loop time of 1.48974 on 1 procs for 940 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.191288848 -390.193941595 -390.193941595 Force two-norm initial, final = 0.439464 6.77413e-12 Force max component initial, final = 0.393335 6.10397e-12 Final line search alpha, max atom move = 1 6.10397e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 82.06 Neigh | 0.079471 | 0.079471 | 0.079471 | 0.0 | 5.33 Comm | 0.065893 | 0.065893 | 0.065893 | 0.0 | 4.42 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.07 Other | | 0.1206 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 929735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929735 -390.14128 -390.14128 233.81715 161.97257 56.319228 483.15965 -390.14128 0 929800 -390.14584 -390.14584 -37.426388 -46.164921 -27.070305 -39.043939 -390.14584 0 929900 -390.14594 -390.14594 -1.6773167 -1.4065875 -2.1826217 -1.442741 -390.14594 0 930000 -390.14595 -390.14595 0.2341792 0.18974265 0.28644491 0.22635005 -390.14595 0 930100 -390.14595 -390.14595 -0.036269577 -0.1448361 0.056471016 -0.020443644 -390.14595 0 930200 -390.14595 -390.14595 -0.13324437 -0.15107462 -0.12412576 -0.12453273 -390.14595 0 930300 -390.14595 -390.14595 -5.1982743e-05 0.00011509631 -0.00018499602 -8.6048521e-05 -390.14595 0 930400 -390.14595 -390.14595 -3.3741391e-06 -4.3101188e-06 -3.7014045e-06 -2.1108938e-06 -390.14595 0 930500 -390.14595 -390.14595 -1.8503628e-08 -4.0259886e-08 -2.9074118e-09 -1.2343586e-08 -390.14595 0 930597 -390.14595 -390.14595 2.763683e-09 6.3262304e-09 4.0071519e-09 -2.0423333e-09 -390.14595 0 Loop time of 1.11273 on 1 procs for 862 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.141278958 -390.145945977 -390.145945977 Force two-norm initial, final = 0.642538 1.06443e-11 Force max component initial, final = 0.576101 7.54645e-12 Final line search alpha, max atom move = 1 7.54645e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95906 | 0.95906 | 0.95906 | 0.0 | 86.19 Neigh | 0.043727 | 0.043727 | 0.043727 | 0.0 | 3.93 Comm | 0.024425 | 0.024425 | 0.024425 | 0.0 | 2.20 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.08 Other | | 0.08445 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 102 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 : 930597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930597 -390.0995 -390.0995 300.11497 220.40875 74.230795 605.70537 -390.0995 0 930600 -390.09989 -390.09989 283.34399 271.0474 282.21402 296.77054 -390.09989 0 930700 -390.1064 -390.1064 -42.411398 -51.444715 -43.31177 -32.47771 -390.1064 0 930800 -390.10644 -390.10644 -3.4462878 -3.101325 -3.3548064 -3.882732 -390.10644 0 930900 -390.10645 -390.10645 -0.55914573 -0.84402379 -0.5520977 -0.28131572 -390.10645 0 931000 -390.10645 -390.10645 0.025157071 -0.12946055 -0.063745759 0.26867752 -390.10645 0 931100 -390.10645 -390.10645 -0.11917496 -0.04038749 -0.17233571 -0.14480167 -390.10645 0 931200 -390.10645 -390.10645 -0.11611231 -0.13152244 -0.14031783 -0.076496669 -390.10645 0 931300 -390.10645 -390.10645 0.087573293 -0.97959169 -0.23610818 1.4784198 -390.10645 0 931400 -390.10645 -390.10645 -0.038425059 -0.12632299 -0.041511277 0.052559089 -390.10645 0 931500 -390.10645 -390.10645 -0.0078299985 -0.035060325 -0.0052298827 0.016800212 -390.10645 0 931600 -390.10645 -390.10645 -0.079119328 -0.073877343 -0.1414883 -0.021992337 -390.10645 0 931619 -390.10645 -390.10645 0.027077295 0.039967606 0.051231191 -0.0099669125 -390.10645 0 Loop time of 1.56052 on 1 procs for 1022 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.099502421 -390.106446305 -390.106446305 Force two-norm initial, final = 0.80338 9.38577e-05 Force max component initial, final = 0.72256 6.11534e-05 Final line search alpha, max atom move = 1 6.11534e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3144 | 1.3144 | 1.3144 | 0.0 | 84.23 Neigh | 0.068139 | 0.068139 | 0.068139 | 0.0 | 4.37 Comm | 0.048011 | 0.048011 | 0.048011 | 0.0 | 3.08 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.08 Other | | 0.1285 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 64 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 : 931619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931619 -390.07498 -390.07498 328.52389 261.83303 69.867704 653.87094 -390.07498 0 931700 -390.08274 -390.08274 -0.29238882 9.3602864 -13.955135 3.7176822 -390.08274 0 931800 -390.08287 -390.08287 5.8191489 7.9875042 3.0508173 6.4191253 -390.08287 0 931900 -390.08288 -390.08288 -0.2291272 -0.26454333 -0.33657464 -0.086263615 -390.08288 0 932000 -390.08288 -390.08288 -0.20300077 -0.030925678 -0.38322383 -0.19485281 -390.08288 0 932100 -390.08288 -390.08288 -0.095139708 -0.20804405 -0.017527142 -0.059847926 -390.08288 0 932200 -390.08288 -390.08288 -0.23388087 0.013637786 -0.12133914 -0.59394126 -390.08288 0 932300 -390.08288 -390.08288 -0.14846303 -0.19449003 0.052097973 -0.30299702 -390.08288 0 932400 -390.08288 -390.08288 0.020090139 0.014562244 0.021180289 0.024527884 -390.08288 0 932500 -390.08288 -390.08288 0.04693268 0.1531401 -0.065362637 0.053020577 -390.08288 0 932600 -390.08288 -390.08288 0.0083854576 0.0064623937 0.010773686 0.0079202933 -390.08288 0 932700 -390.08288 -390.08288 0.00039985513 0.068655244 -0.030383484 -0.037072195 -390.08288 0 932800 -390.08288 -390.08288 -0.0006636883 -0.0010628894 -0.0039410055 0.00301283 -390.08288 0 932900 -390.08288 -390.08288 -0.00013808797 -0.00011787117 -0.00015512686 -0.00014126588 -390.08288 0 933000 -390.08288 -390.08288 2.0722333e-07 4.240665e-07 6.99159e-07 -5.0155551e-07 -390.08288 0 933100 -390.08288 -390.08288 3.4375367e-07 3.5735884e-07 4.9684292e-07 1.7705926e-07 -390.08288 0 933200 -390.08288 -390.08288 -3.9409945e-09 -1.2489837e-09 -4.099575e-09 -6.4744248e-09 -390.08288 0 933245 -390.08288 -390.08288 4.0473433e-10 1.4295448e-09 1.3141375e-09 -1.5294793e-09 -390.08288 0 Loop time of 2.66897 on 1 procs for 1626 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074983359 -390.082880259 -390.082880259 Force two-norm initial, final = 0.869496 3.60704e-12 Force max component initial, final = 0.780549 1.82608e-12 Final line search alpha, max atom move = 1 1.82608e-12 Iterations, force evaluations = 1626 3252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.345 | 2.345 | 2.345 | 0.0 | 87.86 Neigh | 0.06262 | 0.06262 | 0.06262 | 0.0 | 2.35 Comm | 0.066591 | 0.066591 | 0.066591 | 0.0 | 2.49 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.07 Other | | 0.1925 | | | 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: 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 = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933245 -390.06932 -390.06932 278.58519 242.85603 37.594715 555.30482 -390.06932 0 933300 -390.07444 -390.07444 20.171345 -6.9347121 127.15183 -59.703087 -390.07444 0 933400 -390.07471 -390.07471 3.7222463 5.8249056 4.6966241 0.64520933 -390.07471 0 933500 -390.07472 -390.07472 -0.34388567 -0.23165051 -0.34043854 -0.45956796 -390.07472 0 933600 -390.07472 -390.07472 -0.0031400471 -0.027807945 0.0094881845 0.0088996193 -390.07472 0 933700 -390.07472 -390.07472 0.17914225 0.19283898 0.029363648 0.31522412 -390.07472 0 933800 -390.07472 -390.07472 0.0033763271 -0.0037710226 0.0030557025 0.010844301 -390.07472 0 933900 -390.07472 -390.07472 0.0047445128 0.0034876543 -0.0031063655 0.01385225 -390.07472 0 933915 -390.07472 -390.07472 0.0090346812 0.0045612092 0.0074076885 0.015135146 -390.07472 0 Loop time of 1.2231 on 1 procs for 670 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069319678 -390.074717071 -390.074717071 Force two-norm initial, final = 0.743607 2.10826e-05 Force max component initial, final = 0.663423 1.80838e-05 Final line search alpha, max atom move = 1 1.80838e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98848 | 0.98848 | 0.98848 | 0.0 | 80.82 Neigh | 0.084231 | 0.084231 | 0.084231 | 0.0 | 6.89 Comm | 0.021335 | 0.021335 | 0.021335 | 0.0 | 1.74 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.1281 | | | 10.48 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: 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 = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933915 -390.07221 -390.07221 177.6994 172.45941 -2.4971223 363.13591 -390.07221 0 934000 -390.07437 -390.07437 -12.524223 -12.147459 -8.1529737 -17.272237 -390.07437 0 934100 -390.07442 -390.07442 -0.56498648 -3.4553574 -1.7925187 3.5529167 -390.07442 0 934200 -390.07442 -390.07442 -0.018500648 -0.19865113 0.050087769 0.093061414 -390.07442 0 934300 -390.07442 -390.07442 0.28124124 0.36029826 0.19450824 0.28891722 -390.07442 0 934400 -390.07442 -390.07442 0.04258795 0.064860301 0.016955878 0.045947671 -390.07442 0 934441 -390.07442 -390.07442 -0.0019901071 0.00042965273 -0.009212768 0.0028127938 -390.07442 0 Loop time of 0.835273 on 1 procs for 526 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072210345 -390.074422951 -390.074422951 Force two-norm initial, final = 0.492108 1.65532e-05 Force max component initial, final = 0.434125 1.10194e-05 Final line search alpha, max atom move = 1 1.10194e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70603 | 0.70603 | 0.70603 | 0.0 | 84.53 Neigh | 0.035735 | 0.035735 | 0.035735 | 0.0 | 4.28 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 1.92 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.07681 | | | 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: 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 = 87 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 : 934441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934441 -390.07526 -390.07526 87.502629 109.10932 -30.367445 183.76601 -390.07526 0 934500 -390.07577 -390.07577 20.380716 31.768975 17.473303 11.899872 -390.07577 0 934600 -390.0758 -390.0758 0.072844455 -1.6165368 0.6223795 1.2126907 -390.0758 0 934700 -390.0758 -390.0758 -0.26271381 -0.58636924 -0.13740644 -0.064365753 -390.0758 0 934800 -390.0758 -390.0758 -0.20147976 -0.20747418 -0.17472868 -0.22223643 -390.0758 0 934900 -390.0758 -390.0758 -0.0015474148 -0.02039411 -0.010342603 0.026094468 -390.0758 0 935000 -390.0758 -390.0758 0.016254914 0.014680435 0.015148534 0.018935773 -390.0758 0 935100 -390.0758 -390.0758 0.00052083276 4.8356374e-05 0.00055309735 0.00096104455 -390.0758 0 935136 -390.0758 -390.0758 6.8353466e-05 0.00010135098 9.8848066e-05 4.8613527e-06 -390.0758 0 Loop time of 1.13212 on 1 procs for 695 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075257406 -390.075800988 -390.075800988 Force two-norm initial, final = 0.263426 1.76873e-07 Force max component initial, final = 0.219777 1.21221e-07 Final line search alpha, max atom move = 1 1.21221e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99922 | 0.99922 | 0.99922 | 0.0 | 88.26 Neigh | 0.01354 | 0.01354 | 0.01354 | 0.0 | 1.20 Comm | 0.030199 | 0.030199 | 0.030199 | 0.0 | 2.67 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.08832 | | | 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: 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 = 34 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 : 935136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935136 -390.07597 -390.07597 10.351354 56.158806 -47.205403 22.100661 -390.07597 0 935200 -390.07598 -390.07598 0.98120594 1.0581715 1.5472134 0.33823297 -390.07598 0 935300 -390.07598 -390.07598 0.18918777 0.2711769 0.30739055 -0.01100413 -390.07598 0 935400 -390.07598 -390.07598 0.013671311 0.0081708208 0.0095754247 0.023267688 -390.07598 0 935500 -390.07598 -390.07598 0.0050034261 0.006866028 0.021062049 -0.012917799 -390.07598 0 935525 -390.07598 -390.07598 9.1391284e-05 0.00045043527 0.00028602396 -0.00046228538 -390.07598 0 Loop time of 0.578507 on 1 procs for 389 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075973973 -390.075984428 -390.075984428 Force two-norm initial, final = 0.0917724 2.11902e-06 Force max component initial, final = 0.0671765 5.5298e-07 Final line search alpha, max atom move = 1 5.5298e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53874 | 0.53874 | 0.53874 | 0.0 | 93.13 Neigh | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.18 Comm | 0.009083 | 0.009083 | 0.009083 | 0.0 | 1.57 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.02918 | | | 5.04 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: 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 = 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 : 935525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935525 -390.07436 -390.07436 -65.549768 1.2325432 -61.508432 -136.37342 -390.07436 0 935600 -390.07468 -390.07468 1.1097419 -0.12779464 1.1076192 2.349401 -390.07468 0 935700 -390.07469 -390.07469 0.31909418 0.4641311 0.35105238 0.14209906 -390.07469 0 935800 -390.07469 -390.07469 -0.19573668 -0.35102968 0.26446809 -0.50064845 -390.07469 0 935900 -390.07469 -390.07469 0.098788449 0.11766449 0.054505161 0.1241957 -390.07469 0 936000 -390.07469 -390.07469 0.015094912 0.014569168 0.013116957 0.017598611 -390.07469 0 936100 -390.07469 -390.07469 -0.0073175826 -0.012423063 -0.0089393207 -0.00059036429 -390.07469 0 936200 -390.07469 -390.07469 0.033094988 0.037603664 0.022166381 0.039514919 -390.07469 0 936300 -390.07469 -390.07469 0.0014458304 0.0031380241 -0.00038863074 0.0015880977 -390.07469 0 936399 -390.07469 -390.07469 -3.0727405e-06 -8.7711991e-07 -2.0272026e-06 -6.313899e-06 -390.07469 0 Loop time of 0.964852 on 1 procs for 874 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074357171 -390.074691873 -390.074691873 Force two-norm initial, final = 0.183553 8.80083e-09 Force max component initial, final = 0.163132 7.55268e-09 Final line search alpha, max atom move = 1 7.55268e-09 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81762 | 0.81762 | 0.81762 | 0.0 | 84.74 Neigh | 0.025753 | 0.025753 | 0.025753 | 0.0 | 2.67 Comm | 0.021403 | 0.021403 | 0.021403 | 0.0 | 2.22 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.09897 | | | 10.26 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: 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 = 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 : 936399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936399 -390.07255 -390.07255 -152.48176 -68.307502 -82.039892 -307.09789 -390.07255 0 936400 -390.07259 -390.07259 48.729789 101.37531 91.418983 -46.604929 -390.07259 0 936500 -390.07424 -390.07424 -9.1208917 -4.4492593 -14.108334 -8.8050821 -390.07424 0 936600 -390.07427 -390.07427 0.063941862 -0.14296953 0.05555095 0.27924417 -390.07427 0 936700 -390.07427 -390.07427 0.040023666 -0.14917361 0.047039481 0.22220512 -390.07427 0 936800 -390.07427 -390.07427 0.0050379877 0.0057748705 0.0023196595 0.0070194331 -390.07427 0 936900 -390.07427 -390.07427 0.0018945577 0.0009586306 0.0025136964 0.0022113463 -390.07427 0 937000 -390.07427 -390.07427 8.8211008e-06 7.3166214e-06 1.2557056e-05 6.5896251e-06 -390.07427 0 937066 -390.07427 -390.07427 -3.8324033e-06 -3.9118464e-06 -4.1625611e-06 -3.4228024e-06 -390.07427 0 Loop time of 0.737 on 1 procs for 667 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07255258 -390.074274822 -390.074274822 Force two-norm initial, final = 0.398664 8.33078e-09 Force max component initial, final = 0.367299 4.97688e-09 Final line search alpha, max atom move = 1 4.97688e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60148 | 0.60148 | 0.60148 | 0.0 | 81.61 Neigh | 0.048011 | 0.048011 | 0.048011 | 0.0 | 6.51 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 4.76 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.09 Other | | 0.05162 | | | 7.00 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: 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 = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937066 -390.07618 -390.07618 -255.45506 -154.10499 -113.7438 -498.51638 -390.07618 0 937100 -390.08027 -390.08027 -58.031592 -19.28216 -60.637947 -94.17467 -390.08027 0 937200 -390.08091 -390.08091 -3.8091526 -4.2998613 -3.2393913 -3.8882053 -390.08091 0 937300 -390.08092 -390.08092 -0.73447131 -0.69288955 -0.7843227 -0.7262017 -390.08092 0 937400 -390.08092 -390.08092 -0.81714924 -1.2742338 -0.50556506 -0.67164884 -390.08092 0 937500 -390.08092 -390.08092 0.14301975 -0.023951168 0.26370845 0.18930198 -390.08092 0 937600 -390.08092 -390.08092 0.027384149 0.21440859 -0.3093888 0.17713266 -390.08092 0 937700 -390.08092 -390.08092 -0.00095719063 0.1975768 0.0011658821 -0.20161425 -390.08092 0 937800 -390.08092 -390.08092 0.0067642926 0.0018442008 0.0020244066 0.01642427 -390.08092 0 937900 -390.08092 -390.08092 0.0090512614 0.053693775 0.0095452346 -0.036085226 -390.08092 0 938000 -390.08092 -390.08092 0.01561882 0.0010980032 0.016200542 0.029557913 -390.08092 0 938083 -390.08092 -390.08092 -0.00057849321 -0.0031294254 -0.00045757627 0.001851522 -390.08092 0 Loop time of 1.95319 on 1 procs for 1017 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076179531 -390.080922614 -390.080922614 Force two-norm initial, final = 0.653439 4.63509e-06 Force max component initial, final = 0.596023 3.73935e-06 Final line search alpha, max atom move = 1 3.73935e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6321 | 1.6321 | 1.6321 | 0.0 | 83.56 Neigh | 0.062374 | 0.062374 | 0.062374 | 0.0 | 3.19 Comm | 0.052082 | 0.052082 | 0.052082 | 0.0 | 2.67 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.86 Other | | 0.1897 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 92 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 : 938083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938083 -390.09534 -390.09534 -354.25136 -228.95704 -148.1953 -685.60175 -390.09534 0 938100 -390.10215 -390.10215 -121.05126 -135.99741 -106.25673 -120.89964 -390.10215 0 938200 -390.10395 -390.10395 -13.899663 -16.352916 -11.193036 -14.153036 -390.10395 0 938300 -390.104 -390.104 -3.0762168 -0.20412353 5.0513106 -14.075837 -390.104 0 938400 -390.104 -390.104 -0.41428638 -0.23149766 -0.25494513 -0.75641634 -390.104 0 938500 -390.104 -390.104 -0.82784738 -0.75031059 -1.1814873 -0.5517442 -390.104 0 938600 -390.104 -390.104 -0.1178958 0.02119206 -0.33435212 -0.040527343 -390.104 0 938700 -390.104 -390.104 0.081750715 0.14970688 0.06044263 0.035102635 -390.104 0 938800 -390.104 -390.104 0.0017005356 0.0073514022 0.00026963093 -0.0025194263 -390.104 0 938900 -390.104 -390.104 0.00016977741 0.00030296803 -0.00021449645 0.00042086067 -390.104 0 939000 -390.104 -390.104 1.814663e-05 8.7466623e-06 -2.6620067e-05 7.2313296e-05 -390.104 0 939100 -390.104 -390.104 6.5462375e-06 -7.1785581e-06 1.5913565e-05 1.0903706e-05 -390.104 0 939200 -390.104 -390.104 -5.7524769e-08 -9.1354614e-08 -2.187822e-08 -5.9341473e-08 -390.104 0 939300 -390.104 -390.104 -2.5018721e-09 -5.8469102e-09 4.3025701e-09 -5.9612762e-09 -390.104 0 939400 -390.104 -390.104 8.2779019e-10 1.0471608e-09 5.2238082e-10 9.1382893e-10 -390.104 0 939433 -390.104 -390.104 -2.5387767e-09 -4.0422185e-09 -1.4246794e-09 -2.1494323e-09 -390.104 0 Loop time of 1.70537 on 1 procs for 1350 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.095341024 -390.104004889 -390.104004889 Force two-norm initial, final = 0.901584 5.81866e-12 Force max component initial, final = 0.819165 4.82602e-12 Final line search alpha, max atom move = 1 4.82602e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 84.03 Neigh | 0.089919 | 0.089919 | 0.089919 | 0.0 | 5.27 Comm | 0.037071 | 0.037071 | 0.037071 | 0.0 | 2.17 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.08 Other | | 0.1437 | | | 8.43 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: 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 = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939433 -390.13889 -390.13889 -400.05652 -257.48311 -159.86006 -782.82639 -390.13889 0 939500 -390.14833 -390.14833 -63.199129 -18.21675 -140.23963 -31.141007 -390.14833 0 939600 -390.14854 -390.14854 -1.8833665 -3.1007333 4.2763733 -6.8257395 -390.14854 0 939700 -390.14855 -390.14855 -0.61806323 -0.49863556 -0.62779277 -0.72776136 -390.14855 0 939800 -390.14855 -390.14855 -0.057275129 0.19820482 0.21403896 -0.58406917 -390.14855 0 939900 -390.14855 -390.14855 -0.013521143 -0.015944539 -0.016114271 -0.0085046177 -390.14855 0 939981 -390.14855 -390.14855 0.0037728898 0.0025278657 0.0046747753 0.0041160282 -390.14855 0 Loop time of 0.902443 on 1 procs for 548 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.138894483 -390.148546026 -390.148546026 Force two-norm initial, final = 1.02587 1.07894e-05 Force max component initial, final = 0.934502 5.57595e-06 Final line search alpha, max atom move = 1 5.57595e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75846 | 0.75846 | 0.75846 | 0.0 | 84.05 Neigh | 0.082546 | 0.082546 | 0.082546 | 0.0 | 9.15 Comm | 0.016933 | 0.016933 | 0.016933 | 0.0 | 1.88 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.04379 | | | 4.85 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: 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 = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939981 -390.20214 -390.20214 -368.76405 -231.46328 -132.56527 -742.26361 -390.20214 0 940000 -390.20837 -390.20837 8.7741402 -4.6461813 9.6725996 21.296002 -390.20837 0 940100 -390.20932 -390.20932 -4.9532714 12.69915 -12.943076 -14.615889 -390.20932 0 940200 -390.20934 -390.20934 -1.1718554 -1.6954794 -1.7637465 -0.056340309 -390.20934 0 940300 -390.20934 -390.20934 -0.59719611 -0.077060958 -1.1908489 -0.52367849 -390.20934 0 940400 -390.20934 -390.20934 0.19031565 0.2966489 0.10420426 0.1700938 -390.20934 0 940500 -390.20934 -390.20934 0.032178429 0.035899765 0.029119722 0.031515798 -390.20934 0 940600 -390.20934 -390.20934 -0.0023149388 -0.0026485481 0.0023909957 -0.006687264 -390.20934 0 940700 -390.20934 -390.20934 3.6747639e-06 -0.00013067215 7.7045262e-05 6.4651181e-05 -390.20934 0 940800 -390.20934 -390.20934 -4.0442076e-06 1.8231886e-06 -7.0630008e-06 -6.8928107e-06 -390.20934 0 940900 -390.20934 -390.20934 -6.6759549e-08 -5.8534528e-08 -8.7742258e-08 -5.4001862e-08 -390.20934 0 940956 -390.20934 -390.20934 4.121311e-09 3.8313943e-09 4.9557648e-09 3.5767738e-09 -390.20934 0 Loop time of 1.2935 on 1 procs for 975 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.202135756 -390.209343213 -390.209343213 Force two-norm initial, final = 0.965419 8.99266e-12 Force max component initial, final = 0.885325 5.90722e-12 Final line search alpha, max atom move = 1 5.90722e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 81.36 Neigh | 0.038951 | 0.038951 | 0.038951 | 0.0 | 3.01 Comm | 0.041509 | 0.041509 | 0.041509 | 0.0 | 3.21 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.08 Other | | 0.1595 | | | 12.33 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940956 -390.27192 -390.27192 -289.39388 -170.04914 -83.512676 -614.61982 -390.27192 0 941000 -390.27618 -390.27618 -52.130884 -37.419679 -19.609419 -99.363554 -390.27618 0 941100 -390.27636 -390.27636 2.690298 -3.4874752 10.609974 0.94839502 -390.27636 0 941200 -390.27637 -390.27637 -1.0891272 1.1447748 -4.1901473 -0.2220091 -390.27637 0 941300 -390.27637 -390.27637 -0.11606538 0.011775437 -0.19915648 -0.16081511 -390.27637 0 941400 -390.27637 -390.27637 -0.093828831 -0.12407588 -0.10236147 -0.055049143 -390.27637 0 941500 -390.27637 -390.27637 -0.029510634 -0.026146201 -0.018096091 -0.044289612 -390.27637 0 941600 -390.27637 -390.27637 -0.0017234667 -0.00066000436 -0.0024510851 -0.0020593107 -390.27637 0 941700 -390.27637 -390.27637 -0.0003492468 -0.00033778932 -0.00033944835 -0.00037050274 -390.27637 0 941800 -390.27637 -390.27637 -2.4013887e-07 -1.615461e-07 -2.2752049e-07 -3.3135003e-07 -390.27637 0 941900 -390.27637 -390.27637 -3.2187102e-08 -4.7955995e-08 -9.1471541e-08 4.2866228e-08 -390.27637 0 941941 -390.27637 -390.27637 1.7051611e-09 -6.0821753e-10 2.6149549e-09 3.1087459e-09 -390.27637 0 Loop time of 1.18634 on 1 procs for 985 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271915298 -390.276373224 -390.276373224 Force two-norm initial, final = 0.789396 7.81161e-12 Force max component initial, final = 0.732614 3.7055e-12 Final line search alpha, max atom move = 1 3.7055e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 84.60 Neigh | 0.041132 | 0.041132 | 0.041132 | 0.0 | 3.47 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 3.58 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.08 Other | | 0.09795 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941941 -390.33872 -390.33872 -198.1902 -79.34436 -40.205475 -475.02075 -390.33872 0 942000 -390.34133 -390.34133 21.067912 47.115304 2.5103655 13.578068 -390.34133 0 942100 -390.34138 -390.34138 -0.88881216 -2.8079291 0.60811099 -0.46661842 -390.34138 0 942200 -390.34138 -390.34138 -0.28550664 -0.49911825 -0.018035129 -0.33936654 -390.34138 0 942300 -390.34138 -390.34138 0.030014513 0.01433051 0.034747904 0.040965125 -390.34138 0 942400 -390.34138 -390.34138 -0.049943452 -0.067930305 -0.044758243 -0.037141807 -390.34138 0 942500 -390.34138 -390.34138 -0.0054617105 -0.017931506 0.017180206 -0.015633832 -390.34138 0 942600 -390.34138 -390.34138 -0.007847325 -0.0064003091 -0.012209819 -0.0049318472 -390.34138 0 942700 -390.34138 -390.34138 -2.2017246e-05 -0.00012770444 9.7751859e-05 -3.6099156e-05 -390.34138 0 942800 -390.34138 -390.34138 -5.982811e-09 6.9214612e-07 -2.2512182e-07 -4.8497273e-07 -390.34138 0 942900 -390.34138 -390.34138 -6.9159166e-08 -1.2804634e-07 2.1898511e-08 -1.0132967e-07 -390.34138 0 943000 -390.34138 -390.34138 7.3358401e-08 8.1786947e-08 7.9444862e-08 5.8843393e-08 -390.34138 0 943039 -390.34138 -390.34138 -1.3680601e-08 5.2341087e-09 -2.8124228e-08 -1.8151684e-08 -390.34138 0 Loop time of 1.76762 on 1 procs for 1098 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338719537 -390.341379697 -390.341379697 Force two-norm initial, final = 0.595529 4.04528e-11 Force max component initial, final = 0.565974 3.34987e-11 Final line search alpha, max atom move = 1 3.34987e-11 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 83.26 Neigh | 0.053247 | 0.053247 | 0.053247 | 0.0 | 3.01 Comm | 0.0602 | 0.0602 | 0.0602 | 0.0 | 3.41 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.06 Other | | 0.1812 | | | 10.25 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 65 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 : 943039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943039 -390.3979 -390.3979 -123.64878 36.571452 -23.003231 -384.51455 -390.3979 0 943100 -390.39983 -390.39983 0.040126821 -5.3281874 6.0105117 -0.56194378 -390.39983 0 943200 -390.39988 -390.39988 -0.40454908 -0.67153398 -0.099859613 -0.44225364 -390.39988 0 943300 -390.39988 -390.39988 -0.46247331 -0.51548657 -0.76872139 -0.10321198 -390.39988 0 943400 -390.39988 -390.39988 -0.081305311 -0.12492785 -0.13233968 0.013351598 -390.39988 0 943500 -390.39988 -390.39988 0.029285819 0.044995094 0.029612827 0.013249535 -390.39988 0 943600 -390.39988 -390.39988 0.060582852 0.088999028 0.032967262 0.059782265 -390.39988 0 943700 -390.39988 -390.39988 0.020635691 -0.0080425102 0.062365136 0.0075844461 -390.39988 0 943800 -390.39988 -390.39988 -0.0017909094 -0.0021488947 -0.0016154884 -0.0016083451 -390.39988 0 943900 -390.39988 -390.39988 -8.6618308e-05 -9.9839806e-05 -0.00011040744 -4.9607681e-05 -390.39988 0 944000 -390.39988 -390.39988 -1.7682264e-07 -1.8126218e-07 -1.8812098e-07 -1.6108476e-07 -390.39988 0 944100 -390.39988 -390.39988 -8.9294995e-09 -1.0299864e-08 -7.5656217e-09 -8.923013e-09 -390.39988 0 944200 -390.39988 -390.39988 1.3530961e-09 1.8113893e-09 -1.5543428e-09 3.8022418e-09 -390.39988 0 944237 -390.39988 -390.39988 4.8012875e-10 9.7656655e-10 9.5340665e-10 -4.8958695e-10 -390.39988 0 Loop time of 2.18125 on 1 procs for 1198 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397903126 -390.399876827 -390.399876827 Force two-norm initial, final = 0.478346 2.05199e-12 Force max component initial, final = 0.458013 1.16285e-12 Final line search alpha, max atom move = 1 1.16285e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8623 | 1.8623 | 1.8623 | 0.0 | 85.38 Neigh | 0.073821 | 0.073821 | 0.073821 | 0.0 | 3.38 Comm | 0.070708 | 0.070708 | 0.070708 | 0.0 | 3.24 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 944237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944237 -390.45082 -390.45082 -166.44978 15.226858 -48.9887 -465.58749 -390.45082 0 944300 -390.45445 -390.45445 -88.538546 -114.76802 -66.731426 -84.116188 -390.45445 0 944400 -390.45457 -390.45457 -0.80117743 -3.2371812 0.40234924 0.43129965 -390.45457 0 944500 -390.45458 -390.45458 -0.070663967 0.1440329 -0.46266153 0.10663674 -390.45458 0 944600 -390.45458 -390.45458 -0.0046347846 -0.0061334778 0.0026700378 -0.010440914 -390.45458 0 944700 -390.45458 -390.45458 -0.0010758075 -0.0057849928 -0.0037810941 0.0063386645 -390.45458 0 944800 -390.45458 -390.45458 -2.7528829e-05 6.9347891e-05 -0.00040493121 0.00025299683 -390.45458 0 944900 -390.45458 -390.45458 -1.0162567e-06 -7.0520968e-06 -8.2050617e-07 4.8238327e-06 -390.45458 0 945000 -390.45458 -390.45458 6.4195892e-10 2.1225436e-09 -6.4163589e-08 6.3966922e-08 -390.45458 0 945100 -390.45458 -390.45458 5.1351991e-09 2.5736152e-08 5.0004745e-09 -1.5331029e-08 -390.45458 0 945128 -390.45458 -390.45458 1.3070402e-09 2.1683253e-10 2.6829499e-09 1.0213381e-09 -390.45458 0 Loop time of 1.3201 on 1 procs for 891 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450819065 -390.454575741 -390.454575741 Force two-norm initial, final = 0.579835 4.83626e-12 Force max component initial, final = 0.554479 3.19406e-12 Final line search alpha, max atom move = 1 3.19406e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1527 | 1.1527 | 1.1527 | 0.0 | 87.32 Neigh | 0.036277 | 0.036277 | 0.036277 | 0.0 | 2.75 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.13 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.07 Other | | 0.102 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 945128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945128 -390.50861 -390.50861 -264.79628 -93.888025 -87.956598 -612.54423 -390.50861 0 945200 -390.51573 -390.51573 -3.3979737 -2.11911 -6.6435011 -1.4313102 -390.51573 0 945300 -390.51591 -390.51591 -4.2011195 -4.1455684 -3.3947065 -5.0630838 -390.51591 0 945400 -390.51591 -390.51591 0.39071309 0.06056627 0.61399075 0.49758225 -390.51591 0 945500 -390.51591 -390.51591 0.07934473 0.040297894 0.10371232 0.094023973 -390.51591 0 945600 -390.51591 -390.51591 -0.031065849 -0.033379678 -0.024454088 -0.035363781 -390.51591 0 945700 -390.51591 -390.51591 0.00022357626 0.00040523706 0.00034401683 -7.852512e-05 -390.51591 0 945800 -390.51591 -390.51591 4.5621895e-05 3.9975042e-05 5.204399e-05 4.4846653e-05 -390.51591 0 945900 -390.51591 -390.51591 -6.5776006e-08 1.3537817e-07 1.431772e-07 -4.7588339e-07 -390.51591 0 945954 -390.51591 -390.51591 -5.7228761e-10 -1.9561251e-08 8.0401703e-09 9.8042182e-09 -390.51591 0 Loop time of 1.23345 on 1 procs for 826 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508613735 -390.515912869 -390.515912869 Force two-norm initial, final = 0.773671 3.43195e-11 Force max component initial, final = 0.729248 2.32728e-11 Final line search alpha, max atom move = 1 2.32728e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 82.25 Neigh | 0.037991 | 0.037991 | 0.037991 | 0.0 | 3.08 Comm | 0.038853 | 0.038853 | 0.038853 | 0.0 | 3.15 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.1411 | | | 11.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 92 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 : 945954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945954 -390.57869 -390.57869 -328.56776 -154.19308 -128.36631 -703.14388 -390.57869 0 946000 -390.58762 -390.58762 39.811002 19.653495 82.682859 17.096653 -390.58762 0 946100 -390.58809 -390.58809 -2.3851696 -3.042419 -1.9559738 -2.1571159 -390.58809 0 946200 -390.58811 -390.58811 1.9394493 3.1133244 0.4224346 2.282589 -390.58811 0 946300 -390.58811 -390.58811 1.312122 1.5990718 2.3555466 -0.018252344 -390.58811 0 946400 -390.58811 -390.58811 -0.028110174 0.34769682 -0.080135777 -0.35189157 -390.58811 0 946500 -390.58811 -390.58811 -0.0070767364 -0.018663727 -0.021254834 0.018688351 -390.58811 0 946600 -390.58811 -390.58811 -0.00035672409 -0.00018199148 -0.001117376 0.00022919523 -390.58811 0 946700 -390.58811 -390.58811 -1.7714668e-05 -1.7481316e-05 -1.8033352e-05 -1.7629336e-05 -390.58811 0 946800 -390.58811 -390.58811 -3.1149294e-09 -8.8320507e-09 -1.4320269e-08 1.3807532e-08 -390.58811 0 946900 -390.58811 -390.58811 6.9322399e-10 -3.6214145e-09 3.9873038e-09 1.7137827e-09 -390.58811 0 946930 -390.58811 -390.58811 7.5077179e-10 3.3330512e-10 -1.8375705e-10 2.1027673e-09 -390.58811 0 Loop time of 1.49442 on 1 procs for 976 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.578686958 -390.588106678 -390.588106678 Force two-norm initial, final = 0.901372 2.78745e-12 Force max component initial, final = 0.83664 2.50242e-12 Final line search alpha, max atom move = 1 2.50242e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1968 | 1.1968 | 1.1968 | 0.0 | 80.09 Neigh | 0.13612 | 0.13612 | 0.13612 | 0.0 | 9.11 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 2.24 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.08 Other | | 0.1265 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 117 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 : 946930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946930 -390.65457 -390.65457 -280.68374 -142.42419 -101.1049 -598.52212 -390.65457 0 947000 -390.65963 -390.65963 -35.41424 -35.321721 -0.92210279 -69.998897 -390.65963 0 947100 -390.65973 -390.65973 -0.17768899 -0.22680383 -0.3835945 0.077331367 -390.65973 0 947200 -390.65973 -390.65973 -0.79173167 0.95557739 -3.1352607 -0.19551167 -390.65973 0 947300 -390.65973 -390.65973 0.042169305 0.033603328 0.052123078 0.04078151 -390.65973 0 947400 -390.65973 -390.65973 0.055991454 0.12899518 0.012809426 0.026169758 -390.65973 0 947500 -390.65973 -390.65973 0.0024601945 0.00031942655 0.0042612181 0.0027999388 -390.65973 0 947600 -390.65973 -390.65973 0.00084807106 -0.00041527054 0.0017267205 0.0012327632 -390.65973 0 947700 -390.65973 -390.65973 8.4194958e-05 7.896951e-05 8.7215466e-05 8.6399898e-05 -390.65973 0 947800 -390.65973 -390.65973 7.7928939e-08 9.1055051e-08 1.5468945e-08 1.2726282e-07 -390.65973 0 947842 -390.65973 -390.65973 -3.7359659e-09 -3.0200456e-09 -2.35747e-09 -5.8303822e-09 -390.65973 0 Loop time of 1.4468 on 1 procs for 912 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.654570545 -390.659732467 -390.659732467 Force two-norm initial, final = 0.765814 8.53196e-12 Force max component initial, final = 0.711696 6.93423e-12 Final line search alpha, max atom move = 1 6.93423e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 78.40 Neigh | 0.16316 | 0.16316 | 0.16316 | 0.0 | 11.28 Comm | 0.031486 | 0.031486 | 0.031486 | 0.0 | 2.18 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.08 Other | | 0.1165 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947842 -390.71221 -390.71221 -200.22946 -139.92156 -48.012335 -412.75449 -390.71221 0 947900 -390.71403 -390.71403 -2.7699713 -48.549368 31.957351 8.2821033 -390.71403 0 948000 -390.71414 -390.71414 0.65391513 0.13948436 1.0604523 0.7618087 -390.71414 0 948100 -390.71414 -390.71414 0.20129083 0.174113 0.28824008 0.1415194 -390.71414 0 948200 -390.71414 -390.71414 0.03295894 -0.053531927 0.024139918 0.12826883 -390.71414 0 948300 -390.71414 -390.71414 0.086660753 0.027009907 0.20826198 0.024710368 -390.71414 0 948400 -390.71414 -390.71414 0.016222661 0.033702779 0.0002010725 0.014764131 -390.71414 0 948500 -390.71414 -390.71414 0.035752286 0.076464028 0.04371232 -0.01291949 -390.71414 0 948600 -390.71414 -390.71414 0.0017215096 0.0013271071 0.0020924816 0.0017449402 -390.71414 0 948700 -390.71414 -390.71414 2.1056857e-08 3.20837e-07 -1.563835e-07 -1.0128293e-07 -390.71414 0 948800 -390.71414 -390.71414 -8.4069918e-09 -1.4299745e-08 -4.4553229e-08 3.3631999e-08 -390.71414 0 948847 -390.71414 -390.71414 1.5026474e-09 2.9423464e-09 1.1521313e-09 4.1346439e-10 -390.71414 0 Loop time of 1.48033 on 1 procs for 1005 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.712206688 -390.714143626 -390.714143626 Force two-norm initial, final = 0.534746 7.14371e-12 Force max component initial, final = 0.490593 3.49617e-12 Final line search alpha, max atom move = 1 3.49617e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 87.92 Neigh | 0.033088 | 0.033088 | 0.033088 | 0.0 | 2.24 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 2.12 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.08 Other | | 0.1129 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 948847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948847 -390.74394 -390.74394 -124.75496 -133.6745 -3.1514826 -237.43889 -390.74394 0 948900 -390.74442 -390.74442 -2.8029606 -2.9286663 -3.9902975 -1.4899179 -390.74442 0 949000 -390.74445 -390.74445 -1.0546505 -1.1568301 -1.1517515 -0.85536997 -390.74445 0 949100 -390.74445 -390.74445 -0.016491299 -0.037551498 -0.015231688 0.0033092895 -390.74445 0 949200 -390.74445 -390.74445 0.13656268 0.10634035 0.17834054 0.12500716 -390.74445 0 949300 -390.74445 -390.74445 1.6747218e-05 -5.934756e-05 3.1568512e-05 7.8020703e-05 -390.74445 0 949400 -390.74445 -390.74445 2.3971228e-06 3.0789802e-06 1.3780544e-06 2.734334e-06 -390.74445 0 949422 -390.74445 -390.74445 2.5414805e-07 7.0566793e-07 -1.966103e-06 2.0228792e-06 -390.74445 0 Loop time of 0.836999 on 1 procs for 575 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.743941539 -390.744452698 -390.744452698 Force two-norm initial, final = 0.328904 3.47201e-09 Force max component initial, final = 0.28214 2.40385e-09 Final line search alpha, max atom move = 1 2.40385e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7103 | 0.7103 | 0.7103 | 0.0 | 84.86 Neigh | 0.017293 | 0.017293 | 0.017293 | 0.0 | 2.07 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 2.19 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.08 Other | | 0.09027 | | | 10.79 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 949422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949422 -390.75091 -390.75091 -27.57174 -66.177596 36.607831 -53.145456 -390.75091 0 949500 -390.75093 -390.75093 0.94726679 0.83106876 1.5114055 0.49932613 -390.75093 0 949600 -390.75093 -390.75093 0.60283553 0.65930124 0.23065993 0.91854543 -390.75093 0 949700 -390.75093 -390.75093 0.35094372 0.70415733 0.70104959 -0.35237575 -390.75093 0 949800 -390.75093 -390.75093 -1.6730532 -2.0174126 -0.67178795 -2.3299589 -390.75093 0 949900 -390.75093 -390.75093 -0.0033954289 0.0059710596 -0.021417743 0.0052603963 -390.75093 0 950000 -390.75093 -390.75093 -0.00076124532 0.0026295515 -0.0038030839 -0.0011102035 -390.75093 0 950100 -390.75093 -390.75093 -0.00093906461 -0.0010338509 -0.0010581439 -0.00072519904 -390.75093 0 950200 -390.75093 -390.75093 1.6213234e-05 1.0529434e-05 1.2780589e-05 2.5329678e-05 -390.75093 0 950300 -390.75093 -390.75093 -1.3248255e-08 -7.7167259e-09 -2.4052858e-08 -7.9751825e-09 -390.75093 0 950400 -390.75093 -390.75093 -4.0980994e-09 5.7792636e-09 -6.8663973e-09 -1.1207165e-08 -390.75093 0 950496 -390.75093 -390.75093 -6.5423427e-09 -8.0306419e-09 -1.1038219e-08 -5.581669e-10 -390.75093 0 Loop time of 1.41364 on 1 procs for 1074 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.750907648 -390.750929341 -390.750929341 Force two-norm initial, final = 0.110119 1.65544e-11 Force max component initial, final = 0.0786234 1.31125e-11 Final line search alpha, max atom move = 1 1.31125e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 85.94 Neigh | 0.012189 | 0.012189 | 0.012189 | 0.0 | 0.86 Comm | 0.032699 | 0.032699 | 0.032699 | 0.0 | 2.31 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.09 Other | | 0.1523 | | | 10.77 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 950496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950496 -390.73546 -390.73546 66.476755 8.9977303 70.579863 119.85267 -390.73546 0 950500 -390.73548 -390.73548 -24.216933 -72.7032 -33.528007 33.580408 -390.73548 0 950600 -390.73559 -390.73559 0.016519521 0.052323436 0.1975656 -0.20033047 -390.73559 0 950700 -390.73559 -390.73559 -0.11561118 0.21368668 -0.30682888 -0.25369133 -390.73559 0 950800 -390.73559 -390.73559 -0.15684226 -0.15909125 -0.10135868 -0.21007685 -390.73559 0 950900 -390.73559 -390.73559 0.011669966 0.010058152 0.011377562 0.013574184 -390.73559 0 951000 -390.73559 -390.73559 0.0012228638 0.0019145543 0.0015909046 0.00016313259 -390.73559 0 951100 -390.73559 -390.73559 2.9329367e-05 4.9823166e-05 0.0001042647 -6.6099764e-05 -390.73559 0 951200 -390.73559 -390.73559 -1.1512806e-06 -0.00024284122 0.00030798577 -6.8598389e-05 -390.73559 0 951300 -390.73559 -390.73559 -5.5885697e-09 -4.3200776e-08 2.5075711e-08 1.3593558e-09 -390.73559 0 951357 -390.73559 -390.73559 8.8934575e-10 1.4331692e-08 5.394692e-09 -1.7058347e-08 -390.73559 0 Loop time of 1.29475 on 1 procs for 861 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.735460286 -390.735587779 -390.735587779 Force two-norm initial, final = 0.168342 3.1661e-11 Force max component initial, final = 0.142388 2.02653e-11 Final line search alpha, max atom move = 1 2.02653e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 85.45 Neigh | 0.015277 | 0.015277 | 0.015277 | 0.0 | 1.18 Comm | 0.042614 | 0.042614 | 0.042614 | 0.0 | 3.29 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.016699 | 0.016699 | 0.016699 | 0.0 | 1.29 Other | | 0.1136 | | | 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: 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 = 30 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 : 951357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951357 -390.70161 -390.70161 134.09783 46.331191 91.710467 264.25183 -390.70161 0 951400 -390.70215 -390.70215 -10.439538 -12.314351 -8.5840542 -10.42021 -390.70215 0 951500 -390.7022 -390.7022 0.18041903 2.7061565 0.2841185 -2.4490179 -390.7022 0 951600 -390.7022 -390.7022 0.23791902 0.14691052 0.48462362 0.082222907 -390.7022 0 951700 -390.7022 -390.7022 0.1220204 -0.020652337 0.044088997 0.34262453 -390.7022 0 951800 -390.7022 -390.7022 0.30684286 0.85342186 -0.16152283 0.22862955 -390.7022 0 951900 -390.7022 -390.7022 0.070499856 0.030670668 0.14826143 0.032567475 -390.7022 0 951981 -390.7022 -390.7022 -0.00039637167 -0.00027254392 -0.00088471262 -3.1858466e-05 -390.7022 0 Loop time of 0.96935 on 1 procs for 624 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.701605237 -390.702196941 -390.702196941 Force two-norm initial, final = 0.342693 1.46483e-06 Force max component initial, final = 0.313964 1.05135e-06 Final line search alpha, max atom move = 1 1.05135e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83417 | 0.83417 | 0.83417 | 0.0 | 86.05 Neigh | 0.029582 | 0.029582 | 0.029582 | 0.0 | 3.05 Comm | 0.020438 | 0.020438 | 0.020438 | 0.0 | 2.11 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.08429 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 951981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951981 -390.65815 -390.65815 180.13725 65.648283 89.052199 385.71126 -390.65815 0 952000 -390.65928 -390.65928 -3.9105489 -7.8234666 -8.9152901 5.0071098 -390.65928 0 952100 -390.65957 -390.65957 16.483394 21.528396 3.6750017 24.246784 -390.65957 0 952200 -390.65958 -390.65958 0.19671079 0.68274486 0.28007352 -0.37268602 -390.65958 0 952300 -390.65958 -390.65958 0.087149053 0.11498689 0.063133698 0.083326572 -390.65958 0 952400 -390.65958 -390.65958 -0.009697544 -0.038712833 -0.022846843 0.032467044 -390.65958 0 952500 -390.65958 -390.65958 -0.020249905 -0.025883856 -0.025823947 -0.009041912 -390.65958 0 952600 -390.65958 -390.65958 -0.039097384 -0.029382066 -0.043516059 -0.044394027 -390.65958 0 952693 -390.65958 -390.65958 -0.01403803 -0.013419146 -0.016066712 -0.012628233 -390.65958 0 Loop time of 1.21399 on 1 procs for 712 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.658153207 -390.659577951 -390.659577951 Force two-norm initial, final = 0.486449 3.0805e-05 Force max component initial, final = 0.458349 1.90993e-05 Final line search alpha, max atom move = 1 1.90993e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 83.63 Neigh | 0.062884 | 0.062884 | 0.062884 | 0.0 | 5.18 Comm | 0.056537 | 0.056537 | 0.056537 | 0.0 | 4.66 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.07836 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 952693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952693 -390.61817 -390.61817 207.39383 95.579024 75.341413 451.26105 -390.61817 0 952700 -390.61956 -390.61956 -41.235592 -51.288988 -57.786085 -14.631703 -390.61956 0 952800 -390.62038 -390.62038 3.8557423 3.8479538 3.7574502 3.9618229 -390.62038 0 952900 -390.62041 -390.62041 -0.85036571 -0.56378894 -1.7241711 -0.2631371 -390.62041 0 953000 -390.62041 -390.62041 0.054530193 -0.089030473 0.10825958 0.14436148 -390.62041 0 953100 -390.62041 -390.62041 0.0079304074 0.013549667 -0.04632023 0.056561785 -390.62041 0 953110 -390.62041 -390.62041 -0.051532887 -0.047200008 -0.038066968 -0.069331684 -390.62041 0 Loop time of 0.473698 on 1 procs for 417 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.618169975 -390.620411853 -390.620411853 Force two-norm initial, final = 0.56857 0.000109612 Force max component initial, final = 0.536377 8.23981e-05 Final line search alpha, max atom move = 1 8.23981e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38428 | 0.38428 | 0.38428 | 0.0 | 81.12 Neigh | 0.036737 | 0.036737 | 0.036737 | 0.0 | 7.76 Comm | 0.013762 | 0.013762 | 0.013762 | 0.0 | 2.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.10 Other | | 0.03832 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 953110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953110 -390.58967 -390.58967 117.06996 1.640173 68.288389 281.28132 -390.58967 0 953200 -390.59032 -390.59032 -0.67882774 3.2586176 -0.52230856 -4.7727922 -390.59032 0 953300 -390.59033 -390.59033 0.73588681 1.5789297 0.62296471 0.0057660369 -390.59033 0 953400 -390.59033 -390.59033 1.0071774 -0.21103808 1.1308629 2.1017072 -390.59033 0 953500 -390.59033 -390.59033 -0.244879 -0.13767486 -0.21423191 -0.38273023 -390.59033 0 953600 -390.59033 -390.59033 0.12483233 -0.036232272 0.051944783 0.35878449 -390.59033 0 953700 -390.59033 -390.59033 -0.079247305 -0.023186253 -0.12709859 -0.087457075 -390.59033 0 953800 -390.59033 -390.59033 -0.024694774 -0.0063788149 -0.043975465 -0.023730041 -390.59033 0 953900 -390.59033 -390.59033 -3.2880118e-05 -1.2217329e-05 -7.8152794e-05 -8.2702317e-06 -390.59033 0 954000 -390.59033 -390.59033 -3.6531829e-07 5.5103399e-08 -7.4242116e-07 -4.0863712e-07 -390.59033 0 954094 -390.59033 -390.59033 -7.8267347e-09 -1.3316703e-08 -3.3608494e-09 -6.802652e-09 -390.59033 0 Loop time of 1.51019 on 1 procs for 984 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589666154 -390.590334151 -390.590334151 Force two-norm initial, final = 0.350652 2.2531e-11 Force max component initial, final = 0.334441 1.58369e-11 Final line search alpha, max atom move = 1 1.58369e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 85.85 Neigh | 0.02626 | 0.02626 | 0.02626 | 0.0 | 1.74 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 2.58 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.08 Other | | 0.1472 | | | 9.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 54 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 : 954094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954094 -390.56265 -390.56265 -45.879203 -199.70864 57.369837 4.7011987 -390.56265 0 954100 -390.56273 -390.56273 -86.090996 -102.12609 -43.300273 -112.84662 -390.56273 0 954200 -390.56274 -390.56274 0.057868202 0.28024797 0.032669473 -0.13931284 -390.56274 0 954300 -390.56274 -390.56274 0.039909707 0.082899559 -0.021293711 0.058123273 -390.56274 0 954400 -390.56274 -390.56274 -0.0018475682 -0.0095595956 0.0079562187 -0.0039393276 -390.56274 0 954500 -390.56274 -390.56274 -9.8624584e-05 0.0036806846 -0.0032007573 -0.00077580105 -390.56274 0 954600 -390.56274 -390.56274 7.3196562e-06 1.1613931e-06 8.0356102e-06 1.2761965e-05 -390.56274 0 954700 -390.56274 -390.56274 1.7281462e-09 -4.7960299e-09 -1.6748572e-09 1.1655326e-08 -390.56274 0 954800 -390.56274 -390.56274 1.0413661e-09 6.642096e-10 1.0609732e-09 1.3989154e-09 -390.56274 0 954874 -390.56274 -390.56274 2.5673547e-10 1.4476204e-09 -9.836895e-10 3.0627548e-10 -390.56274 0 Loop time of 1.51249 on 1 procs for 780 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.562653912 -390.562740544 -390.562740544 Force two-norm initial, final = 0.248671 2.254e-12 Force max component initial, final = 0.237489 1.72184e-12 Final line search alpha, max atom move = 1 1.72184e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 84.55 Neigh | 0.007154 | 0.007154 | 0.007154 | 0.0 | 0.47 Comm | 0.044455 | 0.044455 | 0.044455 | 0.0 | 2.94 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.181 | | | 11.97 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 954874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954874 -390.53552 -390.53552 -82.39392 -231.57004 40.495178 -56.106897 -390.53552 0 954900 -390.5357 -390.5357 -0.15537481 -1.1567629 2.4260354 -1.7353969 -390.5357 0 955000 -390.5357 -390.5357 -0.097859209 -1.2041182 1.7147979 -0.80425734 -390.5357 0 955100 -390.53571 -390.53571 0.10420807 0.093270591 0.3677798 -0.14842619 -390.53571 0 955200 -390.53571 -390.53571 0.015504804 0.017190829 -0.0036642612 0.032987843 -390.53571 0 955300 -390.53571 -390.53571 -0.00053690147 0.00086516688 -0.0010111903 -0.001464681 -390.53571 0 955400 -390.53571 -390.53571 -2.2604928e-05 1.96723e-05 -5.1135405e-05 -3.635168e-05 -390.53571 0 955500 -390.53571 -390.53571 -2.2522666e-06 -1.9605277e-06 -2.5274768e-06 -2.2687955e-06 -390.53571 0 955600 -390.53571 -390.53571 -4.0784471e-09 -1.188788e-08 -1.2916726e-08 1.2569266e-08 -390.53571 0 955700 -390.53571 -390.53571 3.1733704e-09 5.6991681e-09 2.304991e-09 1.5159522e-09 -390.53571 0 955731 -390.53571 -390.53571 1.6703e-10 1.9875296e-09 6.8465919e-10 -2.1710988e-09 -390.53571 0 Loop time of 1.65482 on 1 procs for 857 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535522998 -390.535705271 -390.535705271 Force two-norm initial, final = 0.290582 3.64816e-12 Force max component initial, final = 0.275361 2.58132e-12 Final line search alpha, max atom move = 1 2.58132e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4816 | 1.4816 | 1.4816 | 0.0 | 89.53 Neigh | 0.0091679 | 0.0091679 | 0.0091679 | 0.0 | 0.55 Comm | 0.037896 | 0.037896 | 0.037896 | 0.0 | 2.29 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.125 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 955731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955731 -390.51019 -390.51019 -35.829426 -131.95068 23.712439 0.7499664 -390.51019 0 955800 -390.51023 -390.51023 0.15249849 0.11095507 0.27166348 0.074876913 -390.51023 0 955900 -390.51023 -390.51023 0.003819409 -0.0027042936 0.014624099 -0.00046157837 -390.51023 0 955935 -390.51023 -390.51023 -0.0038198215 0.0022317081 -0.0025371154 -0.011154057 -390.51023 0 Loop time of 0.392645 on 1 procs for 204 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510188301 -390.510225812 -390.510225812 Force two-norm initial, final = 0.160494 1.52858e-05 Force max component initial, final = 0.156886 1.32607e-05 Final line search alpha, max atom move = 1 1.32607e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33034 | 0.33034 | 0.33034 | 0.0 | 84.13 Neigh | 0.0021222 | 0.0021222 | 0.0021222 | 0.0 | 0.54 Comm | 0.0052278 | 0.0052278 | 0.0052278 | 0.0 | 1.33 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.06 Other | | 0.05469 | | | 13.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 955935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955935 -390.48776 -390.48776 51.46199 36.378824 8.5725631 109.43458 -390.48776 0 956000 -390.48784 -390.48784 -2.2194792 0.14172357 -3.55072 -3.2494412 -390.48784 0 956100 -390.48784 -390.48784 -1.1913892 -0.20454636 -0.90202369 -2.4675976 -390.48784 0 956200 -390.48784 -390.48784 -1.153075 -1.7353339 -1.158734 -0.56515695 -390.48784 0 956300 -390.48784 -390.48784 -0.48764077 -0.58334836 -2.7624523 1.8828783 -390.48784 0 956400 -390.48784 -390.48784 0.20277713 0.22715895 0.25487746 0.12629496 -390.48784 0 956500 -390.48784 -390.48784 0.15610284 0.20449946 0.28159591 -0.017786834 -390.48784 0 956600 -390.48784 -390.48784 0.14124255 0.10710027 0.073121615 0.24350577 -390.48784 0 956700 -390.48784 -390.48784 0.016608292 -0.0070041569 -0.012900957 0.069729989 -390.48784 0 956737 -390.48784 -390.48784 -0.0065325295 -0.011793305 -0.024725438 0.016921154 -390.48784 0 Loop time of 1.3482 on 1 procs for 802 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487756693 -390.487842543 -390.487842543 Force two-norm initial, final = 0.139493 4.26707e-05 Force max component initial, final = 0.130109 2.94e-05 Final line search alpha, max atom move = 1 2.94e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 88.48 Neigh | 0.0066092 | 0.0066092 | 0.0066092 | 0.0 | 0.49 Comm | 0.036823 | 0.036823 | 0.036823 | 0.0 | 2.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.017018 | 0.017018 | 0.017018 | 0.0 | 1.26 Other | | 0.09466 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 956737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956737 -390.47028 -390.47028 125.42909 185.84177 -8.5302933 198.97579 -390.47028 0 956800 -390.47067 -390.47067 -4.4396505 -8.6748417 -12.076786 7.4326768 -390.47067 0 956900 -390.47069 -390.47069 -0.16079672 0.769555 0.60242298 -1.8543681 -390.47069 0 957000 -390.47069 -390.47069 -0.18532241 -0.49276372 -0.038248329 -0.024955196 -390.47069 0 957100 -390.47069 -390.47069 0.10494502 0.22579837 0.13321503 -0.044178337 -390.47069 0 957200 -390.47069 -390.47069 0.014376655 0.0373214 0.024326773 -0.018518209 -390.47069 0 957300 -390.47069 -390.47069 0.015491228 -0.00077350182 -0.012956935 0.060204121 -390.47069 0 957400 -390.47069 -390.47069 0.0074298212 0.0074628638 0.021408174 -0.0065815737 -390.47069 0 957500 -390.47069 -390.47069 0.00066998902 0.00049259753 0.00093805253 0.00057931701 -390.47069 0 957600 -390.47069 -390.47069 6.4063597e-06 -6.824337e-06 3.764506e-06 2.227891e-05 -390.47069 0 957700 -390.47069 -390.47069 3.5891399e-07 2.4212041e-07 1.4108054e-07 6.9354102e-07 -390.47069 0 957800 -390.47069 -390.47069 1.2108487e-09 3.5409521e-09 1.9416762e-09 -1.8500823e-09 -390.47069 0 957900 -390.47069 -390.47069 2.3275164e-09 4.7897171e-09 3.6614292e-10 1.8266891e-09 -390.47069 0 957906 -390.47069 -390.47069 1.3243045e-09 7.238472e-10 1.7471852e-09 1.5018811e-09 -390.47069 0 Loop time of 2.07331 on 1 procs for 1169 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470283262 -390.470691689 -390.470691689 Force two-norm initial, final = 0.328295 3.8736e-12 Force max component initial, final = 0.236583 2.07815e-12 Final line search alpha, max atom move = 1 2.07815e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7629 | 1.7629 | 1.7629 | 0.0 | 85.03 Neigh | 0.031004 | 0.031004 | 0.031004 | 0.0 | 1.50 Comm | 0.078422 | 0.078422 | 0.078422 | 0.0 | 3.78 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.07 Other | | 0.1994 | | | 9.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 42 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 : 957906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957906 -390.46025 -390.46025 131.46943 229.20009 -28.019043 193.22724 -390.46025 0 958000 -390.46068 -390.46068 -1.5707108 -1.7407758 -1.7800166 -1.1913401 -390.46068 0 958100 -390.46069 -390.46069 0.073756333 0.081069743 0.016864954 0.1233343 -390.46069 0 958200 -390.46069 -390.46069 0.30057261 -0.12017486 0.49043641 0.53145628 -390.46069 0 958300 -390.46069 -390.46069 0.022753802 0.027585762 0.02912612 0.011549524 -390.46069 0 958400 -390.46069 -390.46069 0.00049986838 0.0028087091 -5.5327391e-05 -0.0012537765 -390.46069 0 958500 -390.46069 -390.46069 0.00044609447 0.00079709309 0.00072087384 -0.00017968351 -390.46069 0 958600 -390.46069 -390.46069 0.0001493171 0.00016599049 0.00018658732 9.5373484e-05 -390.46069 0 958700 -390.46069 -390.46069 -4.6692324e-08 -1.3973464e-07 -1.6718162e-07 1.6683929e-07 -390.46069 0 958784 -390.46069 -390.46069 2.4814784e-08 3.5317732e-08 2.7665204e-08 1.1461416e-08 -390.46069 0 Loop time of 1.08737 on 1 procs for 878 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460254141 -390.460686978 -390.460686978 Force two-norm initial, final = 0.361464 5.54484e-11 Force max component initial, final = 0.272569 4.19973e-11 Final line search alpha, max atom move = 1 4.19973e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94357 | 0.94357 | 0.94357 | 0.0 | 86.78 Neigh | 0.019141 | 0.019141 | 0.019141 | 0.0 | 1.76 Comm | 0.024942 | 0.024942 | 0.024942 | 0.0 | 2.29 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.09 Other | | 0.09857 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 958784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958784 -390.459 -390.459 26.909359 108.06864 -42.334137 14.993577 -390.459 0 958800 -390.45902 -390.45902 1.6795657 2.6428051 3.8021687 -1.4062768 -390.45902 0 958900 -390.45902 -390.45902 -0.1592284 -0.11820801 -0.21583373 -0.14364347 -390.45902 0 959000 -390.45902 -390.45902 0.0020094483 0.0020355401 0.0067522023 -0.0027593973 -390.45902 0 959100 -390.45902 -390.45902 0.0035009773 0.014512104 -0.0027368607 -0.0012723119 -390.45902 0 959133 -390.45902 -390.45902 -0.00017523366 -0.00055887146 -8.6470219e-05 0.00011964071 -390.45902 0 Loop time of 0.361215 on 1 procs for 349 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459002163 -390.459020329 -390.459020329 Force two-norm initial, final = 0.139588 1.30405e-06 Force max component initial, final = 0.128544 6.64689e-07 Final line search alpha, max atom move = 1 6.64689e-07 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31808 | 0.31808 | 0.31808 | 0.0 | 88.06 Neigh | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.29 Comm | 0.0099835 | 0.0099835 | 0.0099835 | 0.0 | 2.76 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.11 Other | | 0.03158 | | | 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: 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 = 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 : 959133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959133 -390.46926 -390.46926 -120.94442 -67.286259 -43.283366 -252.26364 -390.46926 0 959200 -390.47067 -390.47067 -3.0740986 6.266157 -12.666287 -2.8221654 -390.47067 0 959300 -390.47071 -390.47071 2.8315164 2.240342 3.5194794 2.7347278 -390.47071 0 959400 -390.47071 -390.47071 0.082854661 0.091796909 0.046230423 0.11053665 -390.47071 0 959500 -390.47071 -390.47071 -0.059912429 0.00050471768 -0.23706722 0.056825211 -390.47071 0 959600 -390.47071 -390.47071 -0.014920181 -0.013019622 -0.015619923 -0.016120999 -390.47071 0 959700 -390.47071 -390.47071 0.0021482843 0.0017844288 0.0022187723 0.0024416518 -390.47071 0 959800 -390.47071 -390.47071 -1.3975662e-05 -2.0381044e-05 -2.3582922e-05 2.0369798e-06 -390.47071 0 959900 -390.47071 -390.47071 -1.1050659e-08 1.8848278e-08 -3.0190067e-08 -2.1810189e-08 -390.47071 0 959968 -390.47071 -390.47071 1.4389014e-09 -2.2140237e-09 5.7741449e-10 5.9533133e-09 -390.47071 0 Loop time of 0.954732 on 1 procs for 835 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469258821 -390.470706911 -390.470706911 Force two-norm initial, final = 0.328877 1.66163e-11 Force max component initial, final = 0.300068 7.08189e-12 Final line search alpha, max atom move = 1 7.08189e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82812 | 0.82812 | 0.82812 | 0.0 | 86.74 Neigh | 0.02389 | 0.02389 | 0.02389 | 0.0 | 2.50 Comm | 0.022923 | 0.022923 | 0.022923 | 0.0 | 2.40 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.09 Other | | 0.07879 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 959968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959968 -390.49356 -390.49356 -137.74638 -64.730375 -58.872866 -289.63589 -390.49356 0 960000 -390.49488 -390.49488 27.139527 17.892105 38.79834 24.728137 -390.49488 0 960100 -390.49504 -390.49504 -0.037561984 -0.11633973 -0.12813128 0.13178505 -390.49504 0 960200 -390.49504 -390.49504 0.1414462 0.28257518 0.2236993 -0.081935889 -390.49504 0 960300 -390.49504 -390.49504 0.08817196 0.066785259 0.017001479 0.18072914 -390.49504 0 960400 -390.49504 -390.49504 0.016434744 0.13555523 -0.076992921 -0.0092580796 -390.49504 0 960500 -390.49504 -390.49504 0.034857074 0.036482085 0.035480338 0.032608798 -390.49504 0 960600 -390.49504 -390.49504 -0.00015070907 -0.00035363469 -0.00030605561 0.00020756309 -390.49504 0 960700 -390.49504 -390.49504 -1.1148405e-06 -4.0240551e-07 -1.9633582e-06 -9.7875786e-07 -390.49504 0 960800 -390.49504 -390.49504 1.794774e-09 5.8156027e-09 -3.8882521e-09 3.4569713e-09 -390.49504 0 960829 -390.49504 -390.49504 -3.5084065e-10 -1.7108902e-09 2.2008332e-09 -1.542465e-09 -390.49504 0 Loop time of 0.849711 on 1 procs for 861 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4935597 -390.4950375 -390.4950375 Force two-norm initial, final = 0.373877 5.12038e-12 Force max component initial, final = 0.344423 2.61613e-12 Final line search alpha, max atom move = 1 2.61613e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74198 | 0.74198 | 0.74198 | 0.0 | 87.32 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 1.67 Comm | 0.022315 | 0.022315 | 0.022315 | 0.0 | 2.63 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.10 Other | | 0.07019 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 38 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 : 960829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960829 -390.51925 -390.51925 -92.981482 -12.181169 -72.300391 -194.46289 -390.51925 0 960900 -390.51979 -390.51979 2.9338279 2.7591505 3.284148 2.7581851 -390.51979 0 961000 -390.51981 -390.51981 -0.033116336 -0.033528796 -0.0173775 -0.048442712 -390.51981 0 961100 -390.51981 -390.51981 0.0017063756 0.0027014327 0.0030023857 -0.0005846916 -390.51981 0 961200 -390.51981 -390.51981 0.016259133 0.015687503 0.0087734751 0.024316421 -390.51981 0 961205 -390.51981 -390.51981 -0.00024515968 -0.0098517129 -0.012623904 0.021740137 -390.51981 0 Loop time of 0.682308 on 1 procs for 376 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519248072 -390.519809948 -390.519809948 Force two-norm initial, final = 0.2556 3.22183e-05 Force max component initial, final = 0.231184 2.5847e-05 Final line search alpha, max atom move = 1 2.5847e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54722 | 0.54722 | 0.54722 | 0.0 | 80.20 Neigh | 0.059785 | 0.059785 | 0.059785 | 0.0 | 8.76 Comm | 0.010627 | 0.010627 | 0.010627 | 0.0 | 1.56 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.06419 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 961205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961205 -390.53439 -390.53439 -43.899303 25.366262 -65.701121 -91.363051 -390.53439 0 961300 -390.53451 -390.53451 1.0997992 -1.2193765 5.1505818 -0.63180759 -390.53451 0 961400 -390.53451 -390.53451 0.079233401 0.017323411 0.13782829 0.082548499 -390.53451 0 961500 -390.53451 -390.53451 0.045828321 0.041046487 0.0086508764 0.087787599 -390.53451 0 961600 -390.53451 -390.53451 5.1183747e-05 -0.00037193438 0.00020977889 0.00031570673 -390.53451 0 961700 -390.53451 -390.53451 8.5376215e-06 0.00010173224 2.587502e-05 -0.0001019944 -390.53451 0 961800 -390.53451 -390.53451 -2.3788481e-06 -2.5110484e-06 -2.322907e-06 -2.302589e-06 -390.53451 0 961890 -390.53451 -390.53451 2.3865476e-09 -1.6068971e-08 -6.9825164e-09 3.021113e-08 -390.53451 0 Loop time of 0.677095 on 1 procs for 685 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.534387543 -390.534508755 -390.534508755 Force two-norm initial, final = 0.140403 4.1605e-11 Force max component initial, final = 0.108598 3.59113e-11 Final line search alpha, max atom move = 1 3.59113e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58834 | 0.58834 | 0.58834 | 0.0 | 86.89 Neigh | 0.0092144 | 0.0092144 | 0.0092144 | 0.0 | 1.36 Comm | 0.016396 | 0.016396 | 0.016396 | 0.0 | 2.42 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.06239 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 961890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961890 -390.53375 -390.53375 2.4946256 56.074318 -54.853958 6.2635166 -390.53375 0 961900 -390.53376 -390.53376 1.4506495 3.7948551 -0.66362208 1.2207155 -390.53376 0 962000 -390.53376 -390.53376 0.095540049 0.25163328 0.14386387 -0.108877 -390.53376 0 962100 -390.53376 -390.53376 0.018700455 0.035060988 0.015878518 0.0051618609 -390.53376 0 962200 -390.53376 -390.53376 0.010458286 0.026624032 -0.00055971242 0.0053105368 -390.53376 0 962300 -390.53376 -390.53376 -0.00087968951 -0.00080452599 -0.00088653672 -0.00094800582 -390.53376 0 962400 -390.53376 -390.53376 -5.429191e-07 8.1739088e-07 -1.0148956e-06 -1.4312526e-06 -390.53376 0 962500 -390.53376 -390.53376 1.7677882e-10 2.9983586e-08 1.1868218e-07 -1.4813543e-07 -390.53376 0 962596 -390.53376 -390.53376 -1.8482844e-09 -1.2728275e-09 -1.4241535e-09 -2.8478721e-09 -390.53376 0 Loop time of 0.669239 on 1 procs for 706 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533751287 -390.533757407 -390.533757407 Force two-norm initial, final = 0.0935413 4.50602e-12 Force max component initial, final = 0.0666475 3.38485e-12 Final line search alpha, max atom move = 1 3.38485e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59707 | 0.59707 | 0.59707 | 0.0 | 89.22 Neigh | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.18 Comm | 0.016554 | 0.016554 | 0.016554 | 0.0 | 2.47 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.05352 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 962596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962596 -390.51438 -390.51438 62.591996 90.925637 -34.9929 131.84325 -390.51438 0 962600 -390.51441 -390.51441 -37.130234 -36.806221 -114.80491 40.220433 -390.51441 0 962700 -390.51463 -390.51463 -0.16432103 -0.74339674 1.0036627 -0.75322904 -390.51463 0 962800 -390.51463 -390.51463 -0.019714125 -0.0098095961 0.091094213 -0.14042699 -390.51463 0 962900 -390.51463 -390.51463 -0.0040070721 -0.0047754955 0.0028859566 -0.010131677 -390.51463 0 962942 -390.51463 -390.51463 -0.0034030848 0.0050400956 -0.0033209279 -0.011928422 -390.51463 0 Loop time of 0.329767 on 1 procs for 346 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514377177 -390.514633294 -390.514633294 Force two-norm initial, final = 0.199545 1.74595e-05 Force max component initial, final = 0.156704 1.41771e-05 Final line search alpha, max atom move = 1 1.41771e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28143 | 0.28143 | 0.28143 | 0.0 | 85.34 Neigh | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.05 Comm | 0.0092723 | 0.0092723 | 0.0092723 | 0.0 | 2.81 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.11 Other | | 0.02857 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 962942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962942 -390.47476 -390.47476 135.13884 107.17365 -1.6176451 299.86052 -390.47476 0 963000 -390.47614 -390.47614 3.2329225 -23.666568 18.175105 15.19023 -390.47614 0 963100 -390.47621 -390.47621 -1.0792225 -0.42503499 -1.2960845 -1.5165481 -390.47621 0 963200 -390.47621 -390.47621 -0.45944916 -0.18893989 -1.0600331 -0.12937448 -390.47621 0 963300 -390.47622 -390.47622 -0.12256777 -0.18856263 -0.15126854 -0.027872126 -390.47622 0 963400 -390.47622 -390.47622 -0.10595713 -0.21317648 -0.066576738 -0.038118169 -390.47622 0 963500 -390.47622 -390.47622 0.12105578 0.18144848 0.1477685 0.03395035 -390.47622 0 963600 -390.47622 -390.47622 0.0097794285 0.00053711835 0.019890725 0.0089104423 -390.47622 0 963700 -390.47622 -390.47622 0.00036533704 0.00046478758 0.00040779346 0.00022343006 -390.47622 0 963800 -390.47622 -390.47622 1.881448e-06 2.2624543e-06 9.5725406e-07 2.4246357e-06 -390.47622 0 963900 -390.47622 -390.47622 -1.6031101e-08 -2.0122293e-08 5.4578413e-09 -3.3428853e-08 -390.47622 0 964000 -390.47622 -390.47622 1.6913603e-09 1.8830924e-09 1.1931985e-09 1.99779e-09 -390.47622 0 964048 -390.47622 -390.47622 7.9821637e-10 7.9067953e-09 -2.1155327e-09 -3.3966135e-09 -390.47622 0 Loop time of 1.6183 on 1 procs for 1106 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474762445 -390.476215219 -390.476215219 Force two-norm initial, final = 0.391994 1.09856e-11 Force max component initial, final = 0.356442 9.40152e-12 Final line search alpha, max atom move = 1 9.40152e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 85.11 Neigh | 0.058935 | 0.058935 | 0.058935 | 0.0 | 3.64 Comm | 0.028669 | 0.028669 | 0.028669 | 0.0 | 1.77 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.07 Other | | 0.152 | | | 9.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 964048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964048 -390.42049 -390.42049 213.82881 106.09859 44.494758 490.89308 -390.42049 0 964100 -390.42489 -390.42489 43.475947 59.247064 24.123642 47.057134 -390.42489 0 964200 -390.42514 -390.42514 -29.799911 -14.781549 -33.34186 -41.276324 -390.42514 0 964300 -390.42521 -390.42521 -0.82793077 -1.2457897 -1.613743 0.3757404 -390.42521 0 964400 -390.42521 -390.42521 -0.15679238 0.87640145 -0.76052383 -0.58625475 -390.42521 0 964500 -390.42521 -390.42521 -0.58926239 -0.29667452 -0.69590323 -0.77520941 -390.42521 0 964600 -390.42521 -390.42521 -0.064192123 0.11412401 -0.20582084 -0.10087954 -390.42521 0 964700 -390.42521 -390.42521 -0.054009962 -0.073466917 0.1192801 -0.20784306 -390.42521 0 964800 -390.42521 -390.42521 -0.0043634301 0.0091877004 -0.043029462 0.020751471 -390.42521 0 964900 -390.42521 -390.42521 -0.0023169025 -0.0023276663 -0.0023522448 -0.0022707963 -390.42521 0 965000 -390.42521 -390.42521 8.6478245e-05 -0.0002493808 0.00026207841 0.00024673713 -390.42521 0 965100 -390.42521 -390.42521 -1.4064724e-06 -3.8295453e-06 2.4631819e-06 -2.8530538e-06 -390.42521 0 965186 -390.42521 -390.42521 -2.6431271e-08 8.1455638e-08 -4.5160723e-08 -1.1558873e-07 -390.42521 0 Loop time of 1.35626 on 1 procs for 1138 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420491582 -390.425209695 -390.425209695 Force two-norm initial, final = 0.623885 1.80025e-10 Force max component initial, final = 0.583678 1.37418e-10 Final line search alpha, max atom move = 1 1.37418e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1297 | 1.1297 | 1.1297 | 0.0 | 83.29 Neigh | 0.087516 | 0.087516 | 0.087516 | 0.0 | 6.45 Comm | 0.030572 | 0.030572 | 0.030572 | 0.0 | 2.25 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.08 Other | | 0.1072 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965186 -390.36895 -390.36895 282.89416 111.6605 93.831221 643.19076 -390.36895 0 965200 -390.37593 -390.37593 89.547305 91.603925 20.789477 156.24851 -390.37593 0 965300 -390.37937 -390.37937 0.80002868 -4.9877929 -1.5809637 8.9688426 -390.37937 0 965400 -390.37939 -390.37939 1.6946227 -0.9096081 5.1590724 0.83440367 -390.37939 0 965500 -390.3794 -390.3794 1.3927255 -0.39379804 1.7828762 2.7890984 -390.3794 0 965600 -390.3794 -390.3794 0.59288881 0.42834603 -0.35980937 1.7101298 -390.3794 0 965700 -390.3794 -390.3794 0.32134309 0.32706637 0.49398688 0.14297601 -390.3794 0 965800 -390.3794 -390.3794 0.029429508 0.024426731 -0.014243092 0.078104886 -390.3794 0 965900 -390.3794 -390.3794 0.0022720194 0.0010332453 0.0012964649 0.0044863481 -390.3794 0 966000 -390.3794 -390.3794 3.8524162e-05 4.7837375e-05 4.3790881e-05 2.3944231e-05 -390.3794 0 966100 -390.3794 -390.3794 -1.51569e-06 -5.1502328e-07 -1.3179918e-06 -2.7140548e-06 -390.3794 0 966200 -390.3794 -390.3794 9.1175517e-09 -1.5574001e-09 2.7601837e-08 1.3082184e-09 -390.3794 0 966300 -390.3794 -390.3794 6.6192714e-09 1.9475237e-08 -1.4967081e-09 1.8792853e-09 -390.3794 0 966400 -390.3794 -390.3794 -6.5769635e-09 -5.528419e-09 -7.9802916e-09 -6.2221799e-09 -390.3794 0 966462 -390.3794 -390.3794 -3.1401964e-10 1.4369215e-11 -1.914572e-10 -7.6497093e-10 -390.3794 0 Loop time of 1.54722 on 1 procs for 1276 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368945703 -390.379399804 -390.379399804 Force two-norm initial, final = 0.81884 1.36585e-12 Force max component initial, final = 0.76518 9.09932e-13 Final line search alpha, max atom move = 1 9.09932e-13 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3223 | 1.3223 | 1.3223 | 0.0 | 85.46 Neigh | 0.069334 | 0.069334 | 0.069334 | 0.0 | 4.48 Comm | 0.032812 | 0.032812 | 0.032812 | 0.0 | 2.12 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.08 Other | | 0.1212 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966462 -390.33973 -390.33973 218.09272 62.703238 74.255288 517.31964 -390.33973 0 966500 -390.34635 -390.34635 80.386896 150.10426 6.3777607 84.678668 -390.34635 0 966600 -390.34695 -390.34695 3.2206218 1.0315233 3.0345893 5.5957526 -390.34695 0 966700 -390.34696 -390.34696 0.51957569 0.20165987 0.50794591 0.8491213 -390.34696 0 966800 -390.34696 -390.34696 0.40374207 0.48465014 0.35893906 0.36763703 -390.34696 0 966900 -390.34696 -390.34696 -0.15915901 -0.0078956004 -0.24459797 -0.22498347 -390.34696 0 967000 -390.34696 -390.34696 -0.094799508 -0.21111694 -0.007917234 -0.065364353 -390.34696 0 967100 -390.34696 -390.34696 -0.097468734 0.0020931596 -0.20095764 -0.093541718 -390.34696 0 967200 -390.34696 -390.34696 0.012789867 -0.031443881 0.042207019 0.027606462 -390.34696 0 967300 -390.34696 -390.34696 0.00013859507 0.0022165767 0.00077142917 -0.0025722207 -390.34696 0 967400 -390.34696 -390.34696 -3.9557124e-06 3.789688e-05 1.0520881e-06 -5.0816105e-05 -390.34696 0 967500 -390.34696 -390.34696 -3.9714003e-07 3.7279228e-07 -1.5134754e-07 -1.4128648e-06 -390.34696 0 967600 -390.34696 -390.34696 2.6973003e-09 -3.7669935e-09 7.9383401e-09 3.9205542e-09 -390.34696 0 967617 -390.34696 -390.34696 -2.470889e-09 -3.5875936e-09 9.5726596e-10 -4.7823392e-09 -390.34696 0 Loop time of 1.69348 on 1 procs for 1155 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339725852 -390.346956902 -390.346956902 Force two-norm initial, final = 0.659707 1.1452e-11 Force max component initial, final = 0.616009 5.69407e-12 Final line search alpha, max atom move = 1 5.69407e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.454 | 1.454 | 1.454 | 0.0 | 85.86 Neigh | 0.038348 | 0.038348 | 0.038348 | 0.0 | 2.26 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 1.83 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.07 Other | | 0.1687 | | | 9.96 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967617 -390.31625 -390.31625 69.351148 -78.610474 35.446923 251.217 -390.31625 0 967700 -390.31828 -390.31828 -4.1404449 -5.0803073 -3.9823781 -3.3586492 -390.31828 0 967800 -390.31829 -390.31829 -0.51922866 -0.49716564 -0.57438168 -0.48613866 -390.31829 0 967900 -390.3183 -390.3183 -0.53461941 -0.65455317 -0.67338086 -0.2759242 -390.3183 0 968000 -390.3183 -390.3183 0.0017721977 0.0002172797 -0.0069002838 0.011999597 -390.3183 0 968100 -390.3183 -390.3183 -0.0046236865 -0.0033996881 -0.020194667 0.0097232952 -390.3183 0 968200 -390.3183 -390.3183 0.0095609154 0.013049415 0.017730578 -0.0020972462 -390.3183 0 968300 -390.3183 -390.3183 -0.0063104378 -0.0061455779 -0.0063986915 -0.006387044 -390.3183 0 968375 -390.3183 -390.3183 1.6367206e-06 -0.00049721088 -0.00016137682 0.00066349786 -390.3183 0 Loop time of 0.890852 on 1 procs for 758 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31624812 -390.318295156 -390.318295156 Force two-norm initial, final = 0.344393 1.22393e-06 Force max component initial, final = 0.299345 7.90528e-07 Final line search alpha, max atom move = 1 7.90528e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76486 | 0.76486 | 0.76486 | 0.0 | 85.86 Neigh | 0.01892 | 0.01892 | 0.01892 | 0.0 | 2.12 Comm | 0.032559 | 0.032559 | 0.032559 | 0.0 | 3.65 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.09 Other | | 0.0736 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 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 : 968375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968375 -390.28265 -390.28265 -9.8687232 -136.5015 4.3045255 102.59081 -390.28265 0 968400 -390.28345 -390.28345 -27.702363 -24.66797 -57.296843 -1.1422752 -390.28345 0 968500 -390.28348 -390.28348 -0.91289041 -2.3202395 0.28164175 -0.70007353 -390.28348 0 968600 -390.28348 -390.28348 0.0083263666 0.050746345 0.027160305 -0.05292755 -390.28348 0 968700 -390.28348 -390.28348 0.016942695 0.018437749 0.039322442 -0.0069321076 -390.28348 0 968800 -390.28348 -390.28348 -0.0017769976 0.072360236 -0.064972944 -0.012718284 -390.28348 0 968900 -390.28348 -390.28348 -0.0025207361 -0.0046369976 -0.00067446385 -0.0022507468 -390.28348 0 969000 -390.28348 -390.28348 -7.3511346e-06 5.0826946e-06 8.3665327e-06 -3.5502631e-05 -390.28348 0 969100 -390.28348 -390.28348 -3.1821095e-07 -3.9981974e-07 -2.4377326e-07 -3.1103984e-07 -390.28348 0 969158 -390.28348 -390.28348 -8.90981e-10 -7.0011525e-10 -9.2447911e-10 -1.0483486e-09 -390.28348 0 Loop time of 1.50156 on 1 procs for 783 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282651131 -390.283476336 -390.283476336 Force two-norm initial, final = 0.225996 1.71734e-11 Force max component initial, final = 0.162685 3.35858e-12 Final line search alpha, max atom move = 1 3.35858e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 87.15 Neigh | 0.013742 | 0.013742 | 0.013742 | 0.0 | 0.92 Comm | 0.068234 | 0.068234 | 0.068234 | 0.0 | 4.54 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1099 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 33 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 : 969158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969158 -390.23937 -390.23937 59.115591 -17.284921 7.6529423 186.97875 -390.23937 0 969200 -390.24071 -390.24071 -5.3599593 4.7065635 4.4183863 -25.204828 -390.24071 0 969300 -390.24074 -390.24074 -3.238703 -5.9517232 -1.7790221 -1.9853637 -390.24074 0 969400 -390.24074 -390.24074 0.0045963549 0.010380139 -0.020084597 0.023493522 -390.24074 0 969500 -390.24074 -390.24074 -0.0047442795 -0.0046490869 -0.0054703585 -0.0041133932 -390.24074 0 969600 -390.24074 -390.24074 -0.0024517023 -0.0011725342 -0.004614516 -0.0015680568 -390.24074 0 969700 -390.24074 -390.24074 -0.00047314171 -0.00018024232 -0.00037665897 -0.00086252385 -390.24074 0 969800 -390.24074 -390.24074 -7.7635107e-07 -3.8457373e-06 1.4836095e-06 3.3074578e-08 -390.24074 0 969869 -390.24074 -390.24074 1.2596203e-07 4.045765e-07 8.613068e-07 -8.8799722e-07 -390.24074 0 Loop time of 1.39094 on 1 procs for 711 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.239372904 -390.240743684 -390.240743684 Force two-norm initial, final = 0.256294 1.7611e-09 Force max component initial, final = 0.222854 1.05836e-09 Final line search alpha, max atom move = 1 1.05836e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 88.59 Neigh | 0.041846 | 0.041846 | 0.041846 | 0.0 | 3.01 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 1.37 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.09682 | | | 6.96 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 33 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 : 969869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969869 -390.23834 -390.23834 35.655974 -1.5166558 25.736016 82.748561 -390.23834 0 969900 -390.2384 -390.2384 1.8352459 1.3161617 2.0829158 2.1066601 -390.2384 0 970000 -390.2384 -390.2384 0.0072929684 -0.09191644 0.30638379 -0.19258844 -390.2384 0 970100 -390.2384 -390.2384 -0.12392008 -0.18107261 -0.13856003 -0.052127603 -390.2384 0 970200 -390.2384 -390.2384 -0.030014276 -0.033690895 -0.030691344 -0.025660588 -390.2384 0 970300 -390.2384 -390.2384 1.3646538e-05 1.1221598e-05 1.6265509e-05 1.3452507e-05 -390.2384 0 970400 -390.2384 -390.2384 1.2065788e-07 3.4991747e-07 -3.1467456e-07 3.2673072e-07 -390.2384 0 970500 -390.2384 -390.2384 2.4365444e-09 7.2561725e-09 -8.3978789e-09 8.4513397e-09 -390.2384 0 970524 -390.2384 -390.2384 7.7706139e-10 7.2836537e-10 1.2419607e-10 1.4786227e-09 -390.2384 0 Loop time of 1.18606 on 1 procs for 655 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.238337118 -390.238401324 -390.238401324 Force two-norm initial, final = 0.105268 2.66756e-12 Force max component initial, final = 0.0986387 1.76254e-12 Final line search alpha, max atom move = 1 1.76254e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 86.65 Neigh | 0.027974 | 0.027974 | 0.027974 | 0.0 | 2.36 Comm | 0.040856 | 0.040856 | 0.040856 | 0.0 | 3.44 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.08862 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 970524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970524 -390.18557 -390.18557 153.20983 89.404075 30.642019 339.5834 -390.18557 0 970600 -390.18833 -390.18833 -5.390906 1.8843617 -13.655402 -4.4016779 -390.18833 0 970700 -390.18836 -390.18836 -0.71342857 -0.10849164 -0.89328459 -1.1385095 -390.18836 0 970800 -390.18836 -390.18836 -0.12664309 -0.18178143 -0.028609811 -0.16953802 -390.18836 0 970900 -390.18836 -390.18836 -0.071035872 -0.057666892 -0.079276482 -0.076164244 -390.18836 0 971000 -390.18836 -390.18836 -0.037627356 -0.047860186 -0.024044857 -0.040977025 -390.18836 0 971100 -390.18836 -390.18836 -0.00027520399 0.00040211312 -0.00041677631 -0.00081094879 -390.18836 0 971179 -390.18836 -390.18836 0.00032472817 0.00024099714 0.00040640816 0.00032677919 -390.18836 0 Loop time of 0.63821 on 1 procs for 655 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.185566506 -390.188364791 -390.188364791 Force two-norm initial, final = 0.451962 8.3115e-07 Force max component initial, final = 0.404817 4.84591e-07 Final line search alpha, max atom move = 1 4.84591e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54004 | 0.54004 | 0.54004 | 0.0 | 84.62 Neigh | 0.029266 | 0.029266 | 0.029266 | 0.0 | 4.59 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.76 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.0505 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 971179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971179 -390.13442 -390.13442 244.78842 170.87879 60.398661 503.08781 -390.13442 0 971200 -390.13893 -390.13893 58.716179 18.019395 65.272053 92.85709 -390.13893 0 971300 -390.13949 -390.13949 -2.8403118 -3.9483311 5.3052406 -9.8778449 -390.13949 0 971400 -390.13951 -390.13951 -0.27620548 -0.43141303 -0.2011929 -0.1960105 -390.13951 0 971500 -390.13951 -390.13951 -0.17804353 -0.193682 0.19114132 -0.53158993 -390.13951 0 971600 -390.13951 -390.13951 -0.37869432 -0.50925628 -0.28182922 -0.34499746 -390.13951 0 971700 -390.13951 -390.13951 -0.044492081 -0.0058855862 -0.10599999 -0.021590665 -390.13951 0 971800 -390.13951 -390.13951 -0.17629981 -0.22000981 -0.2302098 -0.07867982 -390.13951 0 971900 -390.13951 -390.13951 -0.097664742 -0.11448997 -0.080729155 -0.097775098 -390.13951 0 972000 -390.13951 -390.13951 -0.017933388 -0.011521258 -0.019225672 -0.023053233 -390.13951 0 972100 -390.13951 -390.13951 -0.0011979599 -0.0018009432 -0.0035903696 0.0017974329 -390.13951 0 972200 -390.13951 -390.13951 -0.00036749852 -0.00064037765 -0.00021883081 -0.00024328711 -390.13951 0 972300 -390.13951 -390.13951 -1.6469522e-06 -1.20504e-06 -8.0512549e-08 -3.6553041e-06 -390.13951 0 972390 -390.13951 -390.13951 -1.0885457e-08 -7.9912635e-09 -1.2970125e-08 -1.1694983e-08 -390.13951 0 Loop time of 1.36459 on 1 procs for 1211 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.134422105 -390.139506435 -390.139506435 Force two-norm initial, final = 0.669518 3.07937e-11 Force max component initial, final = 0.599907 1.54728e-11 Final line search alpha, max atom move = 1 1.54728e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 86.16 Neigh | 0.03203 | 0.03203 | 0.03203 | 0.0 | 2.35 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 2.34 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.09 Other | | 0.1235 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 972390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972390 -390.09337 -390.09337 313.70418 233.40362 79.730778 627.97814 -390.09337 0 972400 -390.09916 -390.09916 -176.52973 -276.80093 -108.26405 -144.52422 -390.09916 0 972500 -390.1009 -390.1009 -4.2697084 -5.5824807 -1.9963492 -5.2302954 -390.1009 0 972600 -390.10094 -390.10094 5.0403048 12.5987 -4.0626277 6.584842 -390.10094 0 972700 -390.10094 -390.10094 0.76104263 3.0471275 -0.8940609 0.13006125 -390.10094 0 972800 -390.10094 -390.10094 0.076676108 -0.023308307 0.10531047 0.14802616 -390.10094 0 972900 -390.10094 -390.10094 0.058541579 0.077173828 0.071171258 0.02727965 -390.10094 0 973000 -390.10094 -390.10094 -0.01156808 0.020162206 -0.039235875 -0.01563057 -390.10094 0 973100 -390.10094 -390.10094 0.00020339618 0.00031423946 -0.00097756912 0.0012735182 -390.10094 0 973129 -390.10094 -390.10094 -0.00019126569 0.0014385599 -0.0040843058 0.0020719489 -390.10094 0 Loop time of 1.50408 on 1 procs for 739 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.093367435 -390.100939088 -390.100939088 Force two-norm initial, final = 0.834803 6.42119e-06 Force max component initial, final = 0.749207 4.87608e-06 Final line search alpha, max atom move = 1 4.87608e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 86.17 Neigh | 0.069249 | 0.069249 | 0.069249 | 0.0 | 4.60 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 1.41 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.1166 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973129 -390.07155 -390.07155 339.24775 274.31068 74.470596 668.96198 -390.07155 0 973200 -390.0796 -390.0796 13.096936 15.773064 6.0732441 17.444501 -390.0796 0 973300 -390.07986 -390.07986 0.33523231 0.35404266 0.23450245 0.41715183 -390.07986 0 973400 -390.07986 -390.07986 -0.3575114 -0.47604941 -0.093418721 -0.50306608 -390.07986 0 973500 -390.07986 -390.07986 0.25048904 0.23098202 -0.058519144 0.57900426 -390.07986 0 973600 -390.07986 -390.07986 -0.53430627 -0.5804036 -0.61889901 -0.40361619 -390.07986 0 973700 -390.07986 -390.07986 -0.15798858 0.064557624 -0.3934836 -0.14503976 -390.07986 0 973800 -390.07986 -390.07986 -0.098429786 -0.088345616 -0.042447303 -0.16449644 -390.07986 0 973900 -390.07986 -390.07986 -0.00019531167 -0.004112057 -0.0020629591 0.0055890812 -390.07986 0 973950 -390.07986 -390.07986 0.00062310485 0.0017123222 -0.00059333201 0.00075032441 -390.07986 0 Loop time of 1.63503 on 1 procs for 821 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071545379 -390.079861875 -390.079861875 Force two-norm initial, final = 0.892458 1.53009e-05 Force max component initial, final = 0.798682 3.31211e-06 Final line search alpha, max atom move = 1 3.31211e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3928 | 1.3928 | 1.3928 | 0.0 | 85.19 Neigh | 0.061391 | 0.061391 | 0.061391 | 0.0 | 3.75 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 1.37 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.016534 | 0.016534 | 0.016534 | 0.0 | 1.01 Other | | 0.1417 | | | 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: 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 = 75 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 : 973950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973950 -390.06891 -390.06891 276.76728 244.00545 39.035864 547.26053 -390.06891 0 974000 -390.07384 -390.07384 33.3518 41.681365 17.241834 41.132201 -390.07384 0 974100 -390.07413 -390.07413 -0.52345793 -0.31266076 -0.031912821 -1.2258002 -390.07413 0 974200 -390.07414 -390.07414 -0.12844841 1.0752105 -2.498703 1.0381473 -390.07414 0 974300 -390.07414 -390.07414 0.34838788 0.1189818 0.81530112 0.11088073 -390.07414 0 974400 -390.07414 -390.07414 0.010874895 -0.018240997 0.041061601 0.0098040803 -390.07414 0 974486 -390.07414 -390.07414 -0.087836966 -0.13180253 -0.14041555 0.0087071828 -390.07414 0 Loop time of 0.698466 on 1 procs for 536 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.068913227 -390.074140243 -390.074140243 Force two-norm initial, final = 0.735494 0.000231151 Force max component initial, final = 0.653927 0.00016791 Final line search alpha, max atom move = 1 0.00016791 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51163 | 0.51163 | 0.51163 | 0.0 | 73.25 Neigh | 0.085554 | 0.085554 | 0.085554 | 0.0 | 12.25 Comm | 0.016813 | 0.016813 | 0.016813 | 0.0 | 2.41 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.08 Other | | 0.08378 | | | 12.00 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: 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 = 79 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 : 974486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974486 -390.07322 -390.07322 168.79376 164.10636 -4.5011692 346.7761 -390.07322 0 974500 -390.07471 -390.07471 -14.02856 -8.555494 -21.139569 -12.390616 -390.07471 0 974600 -390.07521 -390.07521 40.839004 59.581982 38.952351 23.982678 -390.07521 0 974700 -390.07523 -390.07523 0.45919036 0.39132261 0.26745341 0.71879506 -390.07523 0 974800 -390.07523 -390.07523 0.20317198 0.43092774 0.099136994 0.079451197 -390.07523 0 974900 -390.07523 -390.07523 -0.32984513 -0.43805599 -0.33455145 -0.21692795 -390.07523 0 975000 -390.07523 -390.07523 0.016262357 0.0067958059 0.0073109739 0.03468029 -390.07523 0 975100 -390.07523 -390.07523 0.00098933807 -0.0058721115 0.0087310203 0.00010910537 -390.07523 0 975127 -390.07523 -390.07523 -0.0028041094 0.0048225675 -0.0065360068 -0.0066988889 -390.07523 0 Loop time of 0.828984 on 1 procs for 641 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073220933 -390.07523422 -390.07523422 Force two-norm initial, final = 0.470043 1.30648e-05 Force max component initial, final = 0.414632 8.01001e-06 Final line search alpha, max atom move = 1 8.01001e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66433 | 0.66433 | 0.66433 | 0.0 | 80.14 Neigh | 0.067155 | 0.067155 | 0.067155 | 0.0 | 8.10 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 3.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.08 Other | | 0.07017 | | | 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: 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 = 85 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 : 975127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975127 -390.07669 -390.07669 76.439168 96.245866 -34.579709 167.65135 -390.07669 0 975200 -390.07713 -390.07713 -1.0382423 -0.55815928 -1.6569955 -0.89957215 -390.07713 0 975300 -390.07714 -390.07714 0.52418208 -0.095353057 0.67980818 0.98809111 -390.07714 0 975400 -390.07714 -390.07714 0.39284459 0.19626248 0.37236883 0.60990245 -390.07714 0 975500 -390.07714 -390.07714 -0.14811208 -0.28840291 0.12233535 -0.2782687 -390.07714 0 975600 -390.07714 -390.07714 0.048422946 0.026206088 0.048843196 0.070219554 -390.07714 0 975700 -390.07714 -390.07714 0.011707719 0.035916297 0.015381718 -0.016174858 -390.07714 0 975800 -390.07714 -390.07714 -0.021279348 -0.014805633 -0.02446167 -0.024570742 -390.07714 0 975900 -390.07714 -390.07714 -0.0012554878 -0.0014639043 -0.00087424801 -0.0014283113 -390.07714 0 976000 -390.07714 -390.07714 -4.0206644e-05 -7.1827371e-05 9.779516e-07 -4.9770514e-05 -390.07714 0 976066 -390.07714 -390.07714 -6.6418292e-07 -9.0526769e-07 -3.6082964e-06 2.5210153e-06 -390.07714 0 Loop time of 1.67284 on 1 procs for 939 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076685704 -390.077142608 -390.077142608 Force two-norm initial, final = 0.239948 1.6743e-08 Force max component initial, final = 0.200531 4.3171e-09 Final line search alpha, max atom move = 1 4.3171e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 88.22 Neigh | 0.018016 | 0.018016 | 0.018016 | 0.0 | 1.08 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 2.69 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.07 Other | | 0.1327 | | | 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: 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 = 40 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 : 976066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976066 -390.07728 -390.07728 5.2088901 53.299309 -49.384169 11.71153 -390.07728 0 976100 -390.07729 -390.07729 -0.077974544 -0.21605854 -0.38200852 0.36414342 -390.07729 0 976200 -390.07729 -390.07729 -0.36424428 -0.43639748 -0.37886677 -0.27746858 -390.07729 0 976300 -390.07729 -390.07729 -0.39845335 -0.49871814 -0.34278861 -0.35385329 -390.07729 0 976400 -390.07729 -390.07729 -0.0001369765 0.014975085 -0.001665334 -0.013720681 -390.07729 0 976500 -390.07729 -390.07729 0.00036546587 0.00025053849 0.00046683677 0.00037902236 -390.07729 0 976571 -390.07729 -390.07729 1.8132462e-06 -3.5318014e-06 7.9763083e-06 9.9523182e-07 -390.07729 0 Loop time of 0.846689 on 1 procs for 505 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077281995 -390.077288689 -390.077288689 Force two-norm initial, final = 0.0880927 2.32474e-08 Force max component initial, final = 0.0637627 9.54305e-09 Final line search alpha, max atom move = 1 9.54305e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77989 | 0.77989 | 0.77989 | 0.0 | 92.11 Neigh | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.11 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 1.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.07 Other | | 0.05047 | | | 5.96 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: 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 = 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 : 976571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976571 -390.07515 -390.07515 -64.759493 8.8385297 -61.694133 -141.42288 -390.07515 0 976600 -390.07546 -390.07546 -35.342141 -55.203263 -7.6343118 -43.188847 -390.07546 0 976700 -390.07549 -390.07549 -0.12256344 0.092269583 -0.17217376 -0.28778614 -390.07549 0 976800 -390.07549 -390.07549 0.084609395 0.20540216 0.24424622 -0.1958202 -390.07549 0 976900 -390.07549 -390.07549 -0.12938291 -0.18096011 -0.12929132 -0.077897306 -390.07549 0 977000 -390.07549 -390.07549 0.0017652992 -0.0022922689 0.0034475947 0.0041405717 -390.07549 0 977100 -390.07549 -390.07549 0.0055251773 0.0047574496 0.0052306688 0.0065874136 -390.07549 0 977153 -390.07549 -390.07549 -0.00091995236 -0.0017085077 0.0017425374 -0.0027938868 -390.07549 0 Loop time of 0.705194 on 1 procs for 582 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075150538 -390.075490302 -390.075490302 Force two-norm initial, final = 0.189414 5.05472e-06 Force max component initial, final = 0.169188 3.34239e-06 Final line search alpha, max atom move = 1 3.34239e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60998 | 0.60998 | 0.60998 | 0.0 | 86.50 Neigh | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.29 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 2.60 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.05989 | | | 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: 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 = 30 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 : 977153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977153 -390.07233 -390.07233 -154.49791 -65.58029 -85.271099 -312.64234 -390.07233 0 977200 -390.07391 -390.07391 -3.7401423 -17.820067 13.621219 -7.0215793 -390.07391 0 977300 -390.07406 -390.07406 -4.2276428 -5.2111609 -2.9054734 -4.566294 -390.07406 0 977400 -390.07406 -390.07406 -0.24072309 -0.90078325 -0.025077353 0.20369134 -390.07406 0 977500 -390.07406 -390.07406 0.26846262 0.21057204 0.2561148 0.33870102 -390.07406 0 977600 -390.07406 -390.07406 0.08259054 0.089597078 0.076658553 0.08151599 -390.07406 0 977700 -390.07406 -390.07406 -3.9231659e-05 0.0026076684 -0.0020502262 -0.00067513721 -390.07406 0 977800 -390.07406 -390.07406 -2.6745723e-06 -2.506794e-06 3.6320396e-06 -9.1489624e-06 -390.07406 0 977900 -390.07406 -390.07406 -5.2900969e-07 -5.4651648e-07 -5.1827382e-07 -5.2223878e-07 -390.07406 0 978000 -390.07406 -390.07406 1.9871658e-09 5.0670524e-10 8.2629785e-11 5.3721624e-09 -390.07406 0 978009 -390.07406 -390.07406 -3.9546819e-09 5.050824e-09 -1.6060065e-09 -1.5308863e-08 -390.07406 0 Loop time of 1.64815 on 1 procs for 856 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072333063 -390.074058605 -390.074058605 Force two-norm initial, final = 0.405269 2.04317e-11 Force max component initial, final = 0.373968 1.83112e-11 Final line search alpha, max atom move = 1 1.83112e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4319 | 1.4319 | 1.4319 | 0.0 | 86.88 Neigh | 0.077697 | 0.077697 | 0.077697 | 0.0 | 4.71 Comm | 0.02314 | 0.02314 | 0.02314 | 0.0 | 1.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1144 | | | 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 76 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 : 978009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978009 -390.07439 -390.07439 -261.03393 -156.42838 -120.08918 -506.58422 -390.07439 0 978100 -390.07911 -390.07911 -3.2462804 -2.9860084 -2.1324428 -4.6203902 -390.07911 0 978200 -390.0792 -390.0792 -0.74410118 -0.90291352 -0.33261573 -0.99677429 -390.0792 0 978300 -390.0792 -390.0792 -1.7852678 -0.048436067 -3.2190283 -2.0883391 -390.0792 0 978400 -390.0792 -390.0792 -0.014478563 -0.018025399 -0.0028996603 -0.022510629 -390.0792 0 978427 -390.0792 -390.0792 -0.0043352004 -0.0017320189 0.0040976893 -0.015371272 -390.0792 0 Loop time of 0.679626 on 1 procs for 418 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074390391 -390.079202239 -390.079202239 Force two-norm initial, final = 0.664993 3.84341e-05 Force max component initial, final = 0.605733 1.83781e-05 Final line search alpha, max atom move = 1 1.83781e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52399 | 0.52399 | 0.52399 | 0.0 | 77.10 Neigh | 0.095297 | 0.095297 | 0.095297 | 0.0 | 14.02 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 2.21 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.06 Other | | 0.04483 | | | 6.60 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: 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 = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978427 -390.09195 -390.09195 -366.9384 -236.47139 -158.33433 -706.00948 -390.09195 0 978500 -390.10077 -390.10077 7.0099133 -23.198154 24.895813 19.332081 -390.10077 0 978600 -390.10113 -390.10113 -1.2749886 3.1386091 -1.1182247 -5.8453502 -390.10113 0 978700 -390.10114 -390.10114 0.76628597 0.34450475 1.3584291 0.59592411 -390.10114 0 978800 -390.10114 -390.10114 0.28355856 0.78401702 1.8726454 -1.8059868 -390.10114 0 978900 -390.10114 -390.10114 -0.013503144 0.0087958261 -0.010603425 -0.038701834 -390.10114 0 979000 -390.10114 -390.10114 -0.00060076766 -0.0010444161 0.0017666431 -0.00252453 -390.10114 0 979042 -390.10114 -390.10114 0.0032944933 0.0054813879 0.0038249627 0.00057712931 -390.10114 0 Loop time of 0.998506 on 1 procs for 615 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.09195219 -390.101140215 -390.101140215 Force two-norm initial, final = 0.929744 8.15503e-06 Force max component initial, final = 0.843636 6.54475e-06 Final line search alpha, max atom move = 1 6.54475e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82596 | 0.82596 | 0.82596 | 0.0 | 82.72 Neigh | 0.043202 | 0.043202 | 0.043202 | 0.0 | 4.33 Comm | 0.018823 | 0.018823 | 0.018823 | 0.0 | 1.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.06 Other | | 0.1098 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 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 = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979042 -390.13582 -390.13582 -420.11075 -270.06274 -171.92966 -818.33984 -390.13582 0 979100 -390.14583 -390.14583 20.881308 24.67861 -2.3706353 40.335951 -390.14583 0 979200 -390.14628 -390.14628 -0.37503147 0.72051249 -0.56079751 -1.2848094 -390.14628 0 979300 -390.14628 -390.14628 0.20419217 -0.022474489 0.46681427 0.16823673 -390.14628 0 979400 -390.14628 -390.14628 -0.020938657 -0.025707121 -0.023176066 -0.013932783 -390.14628 0 979500 -390.14628 -390.14628 0.00012325671 0.0002560159 0.0010497289 -0.00093597469 -390.14628 0 979600 -390.14628 -390.14628 0.0001204014 0.00014545065 0.00013700382 7.8749739e-05 -390.14628 0 979700 -390.14628 -390.14628 -3.7304228e-07 -6.0181375e-07 -5.7921209e-07 6.1899e-08 -390.14628 0 979800 -390.14628 -390.14628 -1.0801706e-08 -9.6452136e-08 -1.4811112e-07 2.1215814e-07 -390.14628 0 979900 -390.14628 -390.14628 4.006473e-09 6.2373311e-09 3.4651446e-09 2.3169433e-09 -390.14628 0 980000 -390.14628 -390.14628 4.1805329e-11 -1.1975687e-09 -8.2696165e-10 2.1499463e-09 -390.14628 0 980005 -390.14628 -390.14628 -2.3227729e-10 -2.2576976e-09 1.0498498e-09 5.1101588e-10 -390.14628 0 Loop time of 2.06186 on 1 procs for 963 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135817948 -390.146284108 -390.146284108 Force two-norm initial, final = 1.07325 4.37942e-12 Force max component initial, final = 0.976963 2.69327e-12 Final line search alpha, max atom move = 1 2.69327e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7359 | 1.7359 | 1.7359 | 0.0 | 84.19 Neigh | 0.074963 | 0.074963 | 0.074963 | 0.0 | 3.64 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 2.82 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.06 Other | | 0.1915 | | | 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: 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 = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980005 -390.20147 -390.20147 -381.9656 -239.71496 -138.16181 -768.02004 -390.20147 0 980100 -390.20899 -390.20899 3.9728244 5.8940367 -6.6202298 12.644666 -390.20899 0 980200 -390.20911 -390.20911 -0.29974337 0.61672901 -1.0603433 -0.45561578 -390.20911 0 980300 -390.20911 -390.20911 -0.10241285 -0.044606765 -0.16592605 -0.096705743 -390.20911 0 980400 -390.20911 -390.20911 -0.0014551305 0.0058398634 0.015673162 -0.025878417 -390.20911 0 980500 -390.20911 -390.20911 0.0016374794 0.0068590702 -0.0027101135 0.0007634814 -390.20911 0 980503 -390.20911 -390.20911 -0.0047725702 -0.0028575413 0.0031865418 -0.014646711 -390.20911 0 Loop time of 0.642884 on 1 procs for 498 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.201473677 -390.209110323 -390.209110323 Force two-norm initial, final = 0.998972 1.82801e-05 Force max component initial, final = 0.916071 1.74685e-05 Final line search alpha, max atom move = 1 1.74685e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49402 | 0.49402 | 0.49402 | 0.0 | 76.84 Neigh | 0.064608 | 0.064608 | 0.064608 | 0.0 | 10.05 Comm | 0.028356 | 0.028356 | 0.028356 | 0.0 | 4.41 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.08 Other | | 0.05531 | | | 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: 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 = 112 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 : 980503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980503 -390.27411 -390.27411 -293.51862 -171.11953 -83.450371 -625.98597 -390.27411 0 980600 -390.2786 -390.2786 -3.4125741 -14.675779 9.4718398 -5.0337836 -390.2786 0 980700 -390.27865 -390.27865 3.2185107 4.8103931 4.6407111 0.20442793 -390.27865 0 980800 -390.27865 -390.27865 1.0984089 1.1488672 1.8428818 0.30347782 -390.27865 0 980900 -390.27866 -390.27866 0.048914718 -0.0098033239 0.063592106 0.092955371 -390.27866 0 981000 -390.27866 -390.27866 0.0502218 0.033915269 0.083724156 0.033025974 -390.27866 0 981100 -390.27866 -390.27866 0.024001083 0.052889564 0.0059421335 0.013171551 -390.27866 0 981200 -390.27866 -390.27866 0.0074778532 0.013390121 -0.00086751491 0.0099109531 -390.27866 0 981300 -390.27866 -390.27866 0.0026831528 0.0022598554 0.0026898067 0.0030997962 -390.27866 0 981400 -390.27866 -390.27866 1.3991886e-06 -1.3692394e-05 1.7480034e-05 4.0992575e-07 -390.27866 0 981500 -390.27866 -390.27866 2.8060953e-07 3.3937127e-07 2.0047207e-07 3.0198525e-07 -390.27866 0 981600 -390.27866 -390.27866 4.3368858e-09 -2.8971822e-08 7.6801009e-08 -3.4818529e-08 -390.27866 0 981700 -390.27866 -390.27866 -2.2949066e-10 -3.3348656e-09 3.3839373e-09 -7.3754372e-10 -390.27866 0 981725 -390.27866 -390.27866 1.6010028e-09 1.9442086e-09 8.7030754e-10 1.9884921e-09 -390.27866 0 Loop time of 1.77663 on 1 procs for 1222 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.274106122 -390.278655683 -390.278655683 Force two-norm initial, final = 0.803052 3.87659e-12 Force max component initial, final = 0.746171 2.37025e-12 Final line search alpha, max atom move = 1 2.37025e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.543 | 1.543 | 1.543 | 0.0 | 86.85 Neigh | 0.03406 | 0.03406 | 0.03406 | 0.0 | 1.92 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 3.14 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.07 Other | | 0.1422 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 88 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 : 981725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981725 -390.34321 -390.34321 -191.2186 -71.028794 -36.049838 -466.57716 -390.34321 0 981800 -390.34568 -390.34568 -0.17226433 4.6399715 -1.596585 -3.5601795 -390.34568 0 981900 -390.34571 -390.34571 -2.1213649 -2.3559951 -1.3733028 -2.6347968 -390.34571 0 982000 -390.34571 -390.34571 -0.15045821 -0.048331428 -0.42866111 0.025617899 -390.34571 0 982100 -390.34571 -390.34571 -0.0019282978 -0.005415906 0.0080715961 -0.0084405834 -390.34571 0 982200 -390.34571 -390.34571 -0.00010144425 -4.148984e-05 -7.7275953e-05 -0.00018556696 -390.34571 0 982300 -390.34571 -390.34571 -3.4024153e-05 1.2975023e-05 -9.8839388e-05 -1.6208092e-05 -390.34571 0 982400 -390.34571 -390.34571 -4.4422846e-06 8.4073317e-06 -2.3100292e-05 1.3661061e-06 -390.34571 0 982500 -390.34571 -390.34571 7.7408562e-08 8.5855284e-08 9.832963e-08 4.8040774e-08 -390.34571 0 982600 -390.34571 -390.34571 -2.2094995e-09 -4.1838014e-09 -1.5364775e-09 -9.0821946e-10 -390.34571 0 982700 -390.34571 -390.34571 -9.1020785e-10 -2.254977e-09 -1.0296613e-10 -3.7268044e-10 -390.34571 0 982710 -390.34571 -390.34571 -2.209946e-09 -2.2053252e-09 1.8358182e-09 -6.260331e-09 -390.34571 0 Loop time of 1.29508 on 1 procs for 985 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.343214121 -390.3457116 -390.3457116 Force two-norm initial, final = 0.583363 8.3074e-12 Force max component initial, final = 0.555921 7.45966e-12 Final line search alpha, max atom move = 1 7.45966e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1357 | 1.1357 | 1.1357 | 0.0 | 87.69 Neigh | 0.016715 | 0.016715 | 0.016715 | 0.0 | 1.29 Comm | 0.05341 | 0.05341 | 0.05341 | 0.0 | 4.12 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.08 Other | | 0.08807 | | | 6.80 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 42 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 : 982710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982710 -390.40322 -390.40322 -103.51695 53.774352 -16.062929 -348.26227 -390.40322 0 982800 -390.40476 -390.40476 -0.64576646 0.60647448 -8.3921326 5.8483587 -390.40476 0 982900 -390.40477 -390.40477 -0.37502411 -0.38651279 -0.31755464 -0.4210049 -390.40477 0 983000 -390.40477 -390.40477 -0.12747571 -0.12557988 -0.13936207 -0.11748518 -390.40477 0 983100 -390.40477 -390.40477 -0.16641161 0.027265224 -0.44043294 -0.086067101 -390.40477 0 983200 -390.40477 -390.40477 -0.088954031 -0.10934539 0.0038902555 -0.16140696 -390.40477 0 983300 -390.40477 -390.40477 -0.1256412 -0.29822312 0.10149836 -0.18019885 -390.40477 0 983400 -390.40477 -390.40477 -0.0058964476 -0.01016201 0.0030483953 -0.010575728 -390.40477 0 983500 -390.40477 -390.40477 -0.00044562561 -0.00055723736 -0.00053738941 -0.00024225005 -390.40477 0 983600 -390.40477 -390.40477 -9.5180166e-08 1.736711e-06 -6.1262951e-07 -1.4096219e-06 -390.40477 0 983700 -390.40477 -390.40477 1.7695147e-09 1.4936593e-09 2.1609809e-09 1.6539039e-09 -390.40477 0 983800 -390.40477 -390.40477 1.7478274e-08 2.3958717e-08 4.8529688e-09 2.3623136e-08 -390.40477 0 983875 -390.40477 -390.40477 -1.2666271e-09 1.0684182e-09 -2.0583229e-09 -2.8099766e-09 -390.40477 0 Loop time of 2.04171 on 1 procs for 1165 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40322322 -390.404773993 -390.404773993 Force two-norm initial, final = 0.435995 4.61123e-12 Force max component initial, final = 0.414845 3.34774e-12 Final line search alpha, max atom move = 1 3.34774e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 87.98 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 0.94 Comm | 0.058683 | 0.058683 | 0.058683 | 0.0 | 2.87 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.06 Other | | 0.166 | | | 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: 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 = 48 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 : 983875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983875 -390.45418 -390.45418 -129.56266 37.97287 -38.987957 -387.6729 -390.45418 0 983900 -390.45642 -390.45642 -6.1404451 -6.0438239 -0.26002359 -12.117488 -390.45642 0 984000 -390.45667 -390.45667 1.1057382 1.102816 1.0710157 1.1433829 -390.45667 0 984100 -390.45667 -390.45667 0.42386747 0.89024748 0.51083872 -0.12948379 -390.45667 0 984200 -390.45667 -390.45667 -0.024513796 -0.037421332 -0.027537111 -0.0085829456 -390.45667 0 984206 -390.45667 -390.45667 -0.002538551 0.0080277919 0.0037779527 -0.019421397 -390.45667 0 Loop time of 0.411712 on 1 procs for 331 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454184499 -390.456673633 -390.456673633 Force two-norm initial, final = 0.484813 4.093e-05 Force max component initial, final = 0.461724 2.31347e-05 Final line search alpha, max atom move = 1 2.31347e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31829 | 0.31829 | 0.31829 | 0.0 | 77.31 Neigh | 0.058366 | 0.058366 | 0.058366 | 0.0 | 14.18 Comm | 0.0096564 | 0.0096564 | 0.0096564 | 0.0 | 2.35 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.08 Other | | 0.02498 | | | 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: 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 = 66 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 : 984206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984206 -390.50577 -390.50577 -276.85865 -107.40267 -108.68694 -614.48635 -390.50577 0 984300 -390.5143 -390.5143 -2.068574 -9.5722601 19.074611 -15.708073 -390.5143 0 984400 -390.51434 -390.51434 1.2767944 0.37015372 2.1307455 1.3294841 -390.51434 0 984500 -390.51435 -390.51435 0.89541778 0.55364555 1.7085076 0.42410012 -390.51435 0 984600 -390.51435 -390.51435 0.6054191 0.32459619 0.39399444 1.0976667 -390.51435 0 984700 -390.51435 -390.51435 0.4104836 0.49063124 0.59902569 0.14179386 -390.51435 0 984800 -390.51435 -390.51435 -0.17279283 -0.14170781 -0.20434327 -0.17232741 -390.51435 0 984900 -390.51435 -390.51435 0.01244959 -0.038814186 0.0025319397 0.073631017 -390.51435 0 985000 -390.51435 -390.51435 2.2350342e-05 9.4089544e-05 -4.7933844e-06 -2.2245134e-05 -390.51435 0 985100 -390.51435 -390.51435 2.9388267e-06 2.5681969e-06 1.2311694e-06 5.0171139e-06 -390.51435 0 985200 -390.51435 -390.51435 -2.3266006e-06 -1.7050131e-06 -3.420602e-06 -1.8541868e-06 -390.51435 0 985300 -390.51435 -390.51435 -3.3286593e-08 -3.9959074e-09 -7.6723933e-08 -1.9139938e-08 -390.51435 0 985311 -390.51435 -390.51435 -1.5219362e-09 2.7216332e-11 -1.1460298e-09 -3.4469951e-09 -390.51435 0 Loop time of 1.49638 on 1 procs for 1105 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505767698 -390.514346013 -390.514346013 Force two-norm initial, final = 0.782594 9.7584e-12 Force max component initial, final = 0.731678 4.10486e-12 Final line search alpha, max atom move = 1 4.10486e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2926 | 1.2926 | 1.2926 | 0.0 | 86.38 Neigh | 0.028703 | 0.028703 | 0.028703 | 0.0 | 1.92 Comm | 0.062863 | 0.062863 | 0.062863 | 0.0 | 4.20 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.08 Other | | 0.1108 | | | 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: 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 = 72 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 : 985311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985311 -390.5785 -390.5785 -374.2219 -178.64044 -160.56639 -783.45886 -390.5785 0 985400 -390.59071 -390.59071 -60.647305 -60.422919 -35.285173 -86.233822 -390.59071 0 985500 -390.59083 -390.59083 2.5621384 0.97358289 0.34979227 6.3630399 -390.59083 0 985600 -390.59084 -390.59084 -0.78592553 0.056340549 -1.7333928 -0.68072429 -390.59084 0 985700 -390.59084 -390.59084 -0.2012288 -0.84069386 0.033772404 0.20323504 -390.59084 0 985800 -390.59084 -390.59084 -0.010821609 0.019876154 -0.0050846298 -0.047256352 -390.59084 0 985900 -390.59084 -390.59084 -0.010797742 0.0053924033 0.00092757862 -0.038713207 -390.59084 0 986000 -390.59084 -390.59084 -0.007893619 -0.0070083298 -0.012427529 -0.0042449984 -390.59084 0 986100 -390.59084 -390.59084 7.7872732e-05 6.8491196e-05 0.00010774271 5.7384287e-05 -390.59084 0 986135 -390.59084 -390.59084 -9.0038267e-06 3.9779625e-05 -6.2807728e-05 -3.9833777e-06 -390.59084 0 Loop time of 1.16947 on 1 procs for 824 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.578495715 -390.5908365 -390.5908365 Force two-norm initial, final = 1.00996 9.01938e-08 Force max component initial, final = 0.932237 7.46791e-08 Final line search alpha, max atom move = 1 7.46791e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 87.43 Neigh | 0.029286 | 0.029286 | 0.029286 | 0.0 | 2.50 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 1.83 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.08 Other | | 0.09526 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 72 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 : 986135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986135 -390.66248 -390.66248 -290.48828 -147.05017 -103.78632 -620.62835 -390.66248 0 986200 -390.66765 -390.66765 -12.362963 -5.7548019 -1.8745803 -29.459508 -390.66765 0 986300 -390.66777 -390.66777 -1.7175511 -1.1078521 -1.0841856 -2.9606156 -390.66777 0 986400 -390.66777 -390.66777 -1.6726345 -2.5464032 -1.5870708 -0.88442938 -390.66777 0 986500 -390.66777 -390.66777 0.064609034 0.082977105 0.19872489 -0.087874898 -390.66777 0 986600 -390.66777 -390.66777 -0.039692904 -0.045770346 -0.032853923 -0.040454444 -390.66777 0 986700 -390.66777 -390.66777 -0.035145781 -0.047079306 -0.026885156 -0.031472881 -390.66777 0 986800 -390.66777 -390.66777 -0.002254767 0.0061710096 -0.0042020322 -0.0087332784 -390.66777 0 986900 -390.66777 -390.66777 -2.4108182e-05 -2.9436977e-05 3.769095e-05 -8.057852e-05 -390.66777 0 987000 -390.66777 -390.66777 -1.0172815e-06 1.3953577e-07 6.9668603e-06 -1.0158241e-05 -390.66777 0 987100 -390.66777 -390.66777 -8.650009e-07 -7.4103313e-07 -8.0058773e-07 -1.0533818e-06 -390.66777 0 987200 -390.66777 -390.66777 -2.1737909e-08 -2.7264575e-08 -3.2135346e-08 -5.8138063e-09 -390.66777 0 987300 -390.66777 -390.66777 -9.4996389e-09 4.281467e-09 -1.3289317e-08 -1.9491066e-08 -390.66777 0 987332 -390.66777 -390.66777 3.3709193e-09 6.0364091e-10 4.6349123e-09 4.8742045e-09 -390.66777 0 Loop time of 1.55393 on 1 procs for 1197 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.662477236 -390.66777273 -390.66777273 Force two-norm initial, final = 0.793372 8.12738e-12 Force max component initial, final = 0.737932 5.79674e-12 Final line search alpha, max atom move = 1 5.79674e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3797 | 1.3797 | 1.3797 | 0.0 | 88.79 Neigh | 0.032848 | 0.032848 | 0.032848 | 0.0 | 2.11 Comm | 0.046589 | 0.046589 | 0.046589 | 0.0 | 3.00 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.08 Other | | 0.09335 | | | 6.01 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 987332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987332 -390.72368 -390.72368 -211.43778 -158.28421 -52.035485 -423.99364 -390.72368 0 987400 -390.72557 -390.72557 32.033806 60.529039 3.3919962 32.180384 -390.72557 0 987500 -390.72562 -390.72562 -0.69155415 -0.87685822 -0.36542697 -0.83237726 -390.72562 0 987600 -390.72562 -390.72562 -0.03201388 -0.017859332 -0.021176278 -0.057006029 -390.72562 0 987700 -390.72562 -390.72562 -0.11042542 -0.17127293 -0.1300433 -0.029960024 -390.72562 0 987800 -390.72562 -390.72562 -0.007076653 -0.012333234 -0.0058313086 -0.0030654164 -390.72562 0 987900 -390.72562 -390.72562 2.4477871e-07 -2.262262e-05 2.31608e-05 1.9615539e-07 -390.72562 0 988000 -390.72562 -390.72562 8.2113928e-08 8.0569383e-08 2.806642e-08 1.3770598e-07 -390.72562 0 988100 -390.72562 -390.72562 2.7789277e-09 1.9676962e-09 4.9192379e-09 1.449849e-09 -390.72562 0 988133 -390.72562 -390.72562 -2.9687873e-09 -8.8605224e-10 -1.7295885e-09 -6.2907213e-09 -390.72562 0 Loop time of 1.08591 on 1 procs for 801 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.723681072 -390.725624993 -390.725624993 Force two-norm initial, final = 0.55491 8.15693e-12 Force max component initial, final = 0.503921 7.47759e-12 Final line search alpha, max atom move = 1 7.47759e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89708 | 0.89708 | 0.89708 | 0.0 | 82.61 Neigh | 0.024427 | 0.024427 | 0.024427 | 0.0 | 2.25 Comm | 0.049516 | 0.049516 | 0.049516 | 0.0 | 4.56 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.08 Other | | 0.1139 | | | 10.49 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 988133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988133 -390.75734 -390.75734 -133.77916 -143.79645 -10.602795 -246.93824 -390.75734 0 988200 -390.75786 -390.75786 19.473581 16.775864 17.212336 24.432545 -390.75786 0 988300 -390.75788 -390.75788 -0.063918053 0.28987834 -0.93715312 0.45552062 -390.75788 0 988400 -390.75788 -390.75788 -0.00029107393 -0.0049569744 -0.0028419545 0.0069257071 -390.75788 0 988500 -390.75788 -390.75788 -0.011668941 -0.0088103122 -0.010878985 -0.015317527 -390.75788 0 988600 -390.75788 -390.75788 -0.0006961117 -0.0026189553 -0.00060449915 0.0011351193 -390.75788 0 988700 -390.75788 -390.75788 -0.0017483456 -0.00076343459 -0.0011713197 -0.0033102823 -390.75788 0 988800 -390.75788 -390.75788 -0.002050378 -0.0018622232 -0.0020705614 -0.0022183493 -390.75788 0 988837 -390.75788 -390.75788 4.9405041e-07 0.0001369854 -4.607849e-05 -8.9424755e-05 -390.75788 0 Loop time of 0.961369 on 1 procs for 704 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.757344232 -390.757878126 -390.757878126 Force two-norm initial, final = 0.344837 3.80054e-07 Force max component initial, final = 0.293408 1.62748e-07 Final line search alpha, max atom move = 1 1.62748e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80943 | 0.80943 | 0.80943 | 0.0 | 84.20 Neigh | 0.033736 | 0.033736 | 0.033736 | 0.0 | 3.51 Comm | 0.033705 | 0.033705 | 0.033705 | 0.0 | 3.51 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.08368 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 54 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 : 988837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988837 -390.76577 -390.76577 -34.139132 -70.217134 29.462666 -61.662928 -390.76577 0 988900 -390.7658 -390.7658 2.7272091 -0.4939842 4.0625816 4.61303 -390.7658 0 989000 -390.7658 -390.7658 0.44068543 0.85948136 -0.012173625 0.47474856 -390.7658 0 989100 -390.7658 -390.7658 0.28798717 0.45491035 0.37942408 0.029627067 -390.7658 0 989200 -390.7658 -390.7658 0.18991184 0.16490253 0.22309572 0.18173726 -390.7658 0 989300 -390.7658 -390.7658 0.00091566241 0.0015756667 0.00058608508 0.00058523548 -390.7658 0 989400 -390.7658 -390.7658 0.00065021504 0.00049010809 0.00075102529 0.00070951175 -390.7658 0 989500 -390.7658 -390.7658 1.7481735e-07 6.211306e-08 5.6975468e-07 -1.0741568e-07 -390.7658 0 989600 -390.7658 -390.7658 3.1828939e-08 3.8701578e-08 4.6173265e-08 1.0611975e-08 -390.7658 0 989700 -390.7658 -390.7658 2.0175193e-09 -1.0180421e-09 7.4949968e-09 -4.2439692e-10 -390.7658 0 989726 -390.7658 -390.7658 8.8674458e-10 1.8343251e-09 -1.4320831e-10 9.6911699e-10 -390.7658 0 Loop time of 1.10277 on 1 procs for 889 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.765767495 -390.765798055 -390.765798055 Force two-norm initial, final = 0.116964 2.76997e-12 Force max component initial, final = 0.0834165 2.17921e-12 Final line search alpha, max atom move = 1 2.17921e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99245 | 0.99245 | 0.99245 | 0.0 | 90.00 Neigh | 0.0060806 | 0.0060806 | 0.0060806 | 0.0 | 0.55 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 3.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.08 Other | | 0.06615 | | | 6.00 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: 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 = 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 : 989726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989726 -390.75162 -390.75162 62.69964 7.8281883 68.688356 111.58238 -390.75162 0 989800 -390.7517 -390.7517 2.1564355 5.0858694 1.3160168 0.067420237 -390.7517 0 989900 -390.75171 -390.75171 1.4056897 1.6879071 3.0704293 -0.54126724 -390.75171 0 990000 -390.75171 -390.75171 0.73389264 1.6503011 0.94873259 -0.39735575 -390.75171 0 990100 -390.75171 -390.75171 -0.28237844 -0.2150515 -0.36772958 -0.26435423 -390.75171 0 990200 -390.75171 -390.75171 -0.0079076206 -0.0025080795 -0.01221758 -0.0089972021 -390.75171 0 990300 -390.75171 -390.75171 -0.022539596 -0.040486663 -0.019399661 -0.0077324645 -390.75171 0 990400 -390.75171 -390.75171 -0.0038991131 -0.0041974206 -0.0020634953 -0.0054364233 -390.75171 0 990500 -390.75171 -390.75171 -3.2124062e-05 -0.00019350859 -0.00024015997 0.00033729637 -390.75171 0 990565 -390.75171 -390.75171 1.1241019e-05 -0.0001073077 0.00013112325 9.9075079e-06 -390.75171 0 Loop time of 1.19412 on 1 procs for 839 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.751616725 -390.751711703 -390.751711703 Force two-norm initial, final = 0.15772 2.0321e-07 Force max component initial, final = 0.132552 1.55772e-07 Final line search alpha, max atom move = 1 1.55772e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0735 | 1.0735 | 1.0735 | 0.0 | 89.90 Neigh | 0.01246 | 0.01246 | 0.01246 | 0.0 | 1.04 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 1.87 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.07 Other | | 0.08478 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 990565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990565 -390.71901 -390.71901 136.58726 50.479029 99.632125 259.65064 -390.71901 0 990600 -390.71947 -390.71947 -21.236823 21.749711 -58.30001 -27.16017 -390.71947 0 990700 -390.71953 -390.71953 -0.86429856 -0.9360496 -0.50316933 -1.1536768 -390.71953 0 990800 -390.71953 -390.71953 -0.42742277 -0.4051824 -0.46697091 -0.41011499 -390.71953 0 990900 -390.71953 -390.71953 -0.60290146 -1.0129906 -0.1629401 -0.63277362 -390.71953 0 991000 -390.71953 -390.71953 0.060250325 0.0075884295 0.091011884 0.08215066 -390.71953 0 991100 -390.71953 -390.71953 0.02464139 0.049365171 0.028407343 -0.0038483425 -390.71953 0 991200 -390.71953 -390.71953 0.025426478 0.018611222 0.023550055 0.034118157 -390.71953 0 991300 -390.71953 -390.71953 3.9412329e-05 0.00054587006 0.00021390751 -0.00064154058 -390.71953 0 991400 -390.71953 -390.71953 -1.6850864e-06 2.7602023e-06 -3.9780296e-07 -7.4176587e-06 -390.71953 0 991500 -390.71953 -390.71953 1.4594273e-07 1.4988352e-07 9.9784521e-08 1.8816016e-07 -390.71953 0 991582 -390.71953 -390.71953 5.672031e-08 3.2008172e-08 5.6434828e-08 8.1717931e-08 -390.71953 0 Loop time of 0.963708 on 1 procs for 1017 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 = -390.719009871 -390.719530826 -390.719530826 Force two-norm initial, final = 0.340375 1.24132e-10 Force max component initial, final = 0.308471 9.70763e-11 Final line search alpha, max atom move = 1 9.70763e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83695 | 0.83695 | 0.83695 | 0.0 | 86.85 Neigh | 0.018985 | 0.018985 | 0.018985 | 0.0 | 1.97 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 2.70 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.11 Other | | 0.08048 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 991582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991582 -390.6759 -390.6759 184.09712 69.107475 103.56895 379.61494 -390.6759 0 991600 -390.67691 -390.67691 31.444388 40.563364 33.937163 19.832637 -390.67691 0 991700 -390.6772 -390.6772 -3.6498007 -2.9639854 -3.1552417 -4.8301749 -390.6772 0 991800 -390.67721 -390.67721 -1.0776897 -1.0063307 -0.57406533 -1.6526731 -390.67721 0 991900 -390.67721 -390.67721 -0.084261315 0.15111685 -0.44675664 0.042855847 -390.67721 0 992000 -390.67721 -390.67721 0.028856186 0.08339635 -0.016699327 0.019871534 -390.67721 0 992100 -390.67721 -390.67721 0.0012281494 -0.0034770632 0.0025766771 0.0045848343 -390.67721 0 992200 -390.67721 -390.67721 0.00021053878 7.031112e-06 -0.00025116815 0.00087575339 -390.67721 0 992300 -390.67721 -390.67721 0.00038053371 0.00036933227 0.00037896163 0.00039330723 -390.67721 0 992400 -390.67721 -390.67721 2.2932181e-07 -1.378396e-06 -1.8483145e-06 3.9146759e-06 -390.67721 0 992500 -390.67721 -390.67721 3.78168e-10 -3.0483884e-10 -2.0188044e-09 3.4581472e-09 -390.67721 0 992516 -390.67721 -390.67721 8.8930394e-09 6.8612567e-09 9.5279631e-09 1.0289898e-08 -390.67721 0 Loop time of 1.554 on 1 procs for 934 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.675898129 -390.677205621 -390.677205621 Force two-norm initial, final = 0.483111 1.88249e-11 Force max component initial, final = 0.451069 1.22253e-11 Final line search alpha, max atom move = 1 1.22253e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 85.07 Neigh | 0.047751 | 0.047751 | 0.047751 | 0.0 | 3.07 Comm | 0.040546 | 0.040546 | 0.040546 | 0.0 | 2.61 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.07 Other | | 0.1426 | | | 9.17 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 992516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992516 -390.63464 -390.63464 211.70909 96.043553 88.941693 450.14202 -390.63464 0 992600 -390.63677 -390.63677 -3.2247064 -3.2055028 -3.5774789 -2.8911376 -390.63677 0 992700 -390.63683 -390.63683 -0.36030236 1.2444942 -3.8127098 1.4873086 -390.63683 0 992800 -390.63683 -390.63683 0.20020702 0.03818281 0.37217225 0.19026601 -390.63683 0 992900 -390.63683 -390.63683 -0.019005293 -0.050682718 -0.017051909 0.010718747 -390.63683 0 993000 -390.63683 -390.63683 -0.070415643 -0.133787 0.013210956 -0.090670882 -390.63683 0 993039 -390.63683 -390.63683 0.0011569693 0.0017022883 -0.00065914621 0.0024277658 -390.63683 0 Loop time of 0.778562 on 1 procs for 523 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.634638419 -390.636827914 -390.636827914 Force two-norm initial, final = 0.569403 4.50651e-06 Force max component initial, final = 0.535006 2.8851e-06 Final line search alpha, max atom move = 1 2.8851e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60805 | 0.60805 | 0.60805 | 0.0 | 78.10 Neigh | 0.083413 | 0.083413 | 0.083413 | 0.0 | 10.71 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 1.92 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.0715 | | | 9.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 96 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 : 993039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993039 -390.6046 -390.6046 124.99534 7.9046559 68.418622 298.66274 -390.6046 0 993100 -390.60534 -390.60534 20.072616 8.718461 26.295581 25.203806 -390.60534 0 993200 -390.60537 -390.60537 0.51993493 0.69097577 0.73913625 0.12969276 -390.60537 0 993300 -390.60537 -390.60537 0.50041103 1.1159114 0.4803944 -0.095072677 -390.60537 0 993400 -390.60537 -390.60537 0.098458095 0.036702637 0.072951233 0.18572042 -390.60537 0 993500 -390.60537 -390.60537 -0.014021437 0.067957482 -0.070541464 -0.039480328 -390.60537 0 993600 -390.60537 -390.60537 0.0092276651 0.0066773459 0.01652223 0.0044834196 -390.60537 0 993700 -390.60537 -390.60537 -0.0036883209 0.0022349376 0.01553928 -0.02883918 -390.60537 0 993754 -390.60537 -390.60537 -0.017057754 -0.014754297 -0.019811116 -0.01660785 -390.60537 0 Loop time of 1.16386 on 1 procs for 715 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.604598603 -390.60536719 -390.60536719 Force two-norm initial, final = 0.371254 3.57674e-05 Force max component initial, final = 0.355083 2.35586e-05 Final line search alpha, max atom move = 1 2.35586e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9287 | 0.9287 | 0.9287 | 0.0 | 79.79 Neigh | 0.091912 | 0.091912 | 0.091912 | 0.0 | 7.90 Comm | 0.047936 | 0.047936 | 0.047936 | 0.0 | 4.12 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.09446 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 993754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993754 -390.57701 -390.57701 -50.951395 -205.82072 46.999712 5.9668234 -390.57701 0 993800 -390.5771 -390.5771 0.19564967 0.3791375 0.29956784 -0.091756325 -390.5771 0 993900 -390.5771 -390.5771 0.017224185 0.076035591 0.015960018 -0.040323053 -390.5771 0 994000 -390.5771 -390.5771 0.013609745 -0.0068886947 0.018361293 0.029356636 -390.5771 0 994085 -390.5771 -390.5771 -0.00049164701 -0.0027508932 0.00024864167 0.0010273105 -390.5771 0 Loop time of 0.490782 on 1 procs for 331 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.577009777 -390.577099739 -390.577099739 Force two-norm initial, final = 0.252718 4.17305e-06 Force max component initial, final = 0.244744 3.27181e-06 Final line search alpha, max atom move = 1 3.27181e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40799 | 0.40799 | 0.40799 | 0.0 | 83.13 Neigh | 0.0038087 | 0.0038087 | 0.0038087 | 0.0 | 0.78 Comm | 0.0079639 | 0.0079639 | 0.0079639 | 0.0 | 1.62 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.07 Other | | 0.07063 | | | 14.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 994085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994085 -390.54962 -390.54962 -92.421265 -241.04986 26.884706 -63.098645 -390.54962 0 994100 -390.54981 -390.54981 -2.8845354 -4.978615 -1.8664124 -1.8085788 -390.54981 0 994200 -390.54982 -390.54982 0.7402741 0.54447515 1.6594569 0.016890253 -390.54982 0 994300 -390.54982 -390.54982 0.45415494 1.0147367 0.57955737 -0.23182926 -390.54982 0 994400 -390.54982 -390.54982 0.53134684 1.2812942 0.18140509 0.13134127 -390.54982 0 994500 -390.54982 -390.54982 0.14757503 0.15449001 0.14998241 0.13825267 -390.54982 0 994600 -390.54982 -390.54982 0.00028979802 0.001315271 0.0014135787 -0.0018594556 -390.54982 0 994700 -390.54982 -390.54982 -0.00026151071 0.00032934854 5.0471693e-05 -0.0011643524 -390.54982 0 994740 -390.54982 -390.54982 -0.0026540339 -0.0019516822 -0.0025703217 -0.0034400978 -390.54982 0 Loop time of 0.78091 on 1 procs for 655 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549620943 -390.549822868 -390.549822868 Force two-norm initial, final = 0.301413 5.66887e-06 Force max component initial, final = 0.286617 4.08979e-06 Final line search alpha, max atom move = 1 4.08979e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65068 | 0.65068 | 0.65068 | 0.0 | 83.32 Neigh | 0.020017 | 0.020017 | 0.020017 | 0.0 | 2.56 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.03 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.08 Other | | 0.09354 | | | 11.98 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 994740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994740 -390.52419 -390.52419 -41.653111 -136.13455 16.191756 -5.0165399 -390.52419 0 994800 -390.52423 -390.52423 0.22517843 0.18116427 0.36045377 0.13391725 -390.52423 0 994900 -390.52423 -390.52423 0.0091546599 0.041179384 -0.0046264294 -0.0090889744 -390.52423 0 995000 -390.52423 -390.52423 0.013349859 0.01881081 0.019655234 0.0015835324 -390.52423 0 995100 -390.52423 -390.52423 0.0021489358 0.0038972388 0.0032703778 -0.00072080909 -390.52423 0 995200 -390.52423 -390.52423 4.4503806e-08 1.8603331e-07 -1.8507401e-07 1.3255211e-07 -390.52423 0 995300 -390.52423 -390.52423 1.5012642e-09 2.943878e-09 -1.3231456e-09 2.8830604e-09 -390.52423 0 995357 -390.52423 -390.52423 5.0533927e-09 4.5231766e-09 6.9847602e-09 3.6522414e-09 -390.52423 0 Loop time of 1.06933 on 1 procs for 617 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524188997 -390.5242286 -390.5242286 Force two-norm initial, final = 0.164237 1.11527e-11 Force max component initial, final = 0.161849 8.30299e-12 Final line search alpha, max atom move = 1 8.30299e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91659 | 0.91659 | 0.91659 | 0.0 | 85.72 Neigh | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.14 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 4.05 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.1072 | | | 10.03 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 995357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995357 -390.50158 -390.50158 52.910079 39.165351 11.56346 108.00143 -390.50158 0 995400 -390.50167 -390.50167 5.2226231 9.5774939 1.8964212 4.1939542 -390.50167 0 995500 -390.50167 -390.50167 2.3074524 2.4425399 -0.23320433 4.7130217 -390.50167 0 995600 -390.50167 -390.50167 0.85214986 -0.64774729 0.70357128 2.5006256 -390.50167 0 995700 -390.50167 -390.50167 0.59337979 -0.53687313 0.79915844 1.5178541 -390.50167 0 995800 -390.50167 -390.50167 0.026571972 0.042582534 0.0054660898 0.031667291 -390.50167 0 995900 -390.50167 -390.50167 0.0010415487 0.0022009886 0.0028044977 -0.0018808404 -390.50167 0 996000 -390.50167 -390.50167 0.00046135271 -0.00076687107 0.0010044803 0.0011464489 -390.50167 0 996100 -390.50167 -390.50167 -5.4284918e-06 1.4477897e-05 6.6678023e-06 -3.7431175e-05 -390.50167 0 996200 -390.50167 -390.50167 9.7666136e-09 4.4164499e-08 8.9634121e-08 -1.0449878e-07 -390.50167 0 996294 -390.50167 -390.50167 -4.4813263e-09 -6.200126e-09 -4.2275884e-09 -3.0162647e-09 -390.50167 0 Loop time of 1.30227 on 1 procs for 937 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501583877 -390.501674513 -390.501674513 Force two-norm initial, final = 0.139519 9.69407e-12 Force max component initial, final = 0.128395 7.37117e-12 Final line search alpha, max atom move = 1 7.37117e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 83.97 Neigh | 0.0083354 | 0.0083354 | 0.0083354 | 0.0 | 0.64 Comm | 0.038674 | 0.038674 | 0.038674 | 0.0 | 2.97 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.08 Other | | 0.1605 | | | 12.33 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 996294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996294 -390.484 -390.484 130.42872 191.39064 2.7966995 197.09882 -390.484 0 996300 -390.48426 -390.48426 -154.5719 -115.70067 -205.86762 -142.14742 -390.48426 0 996400 -390.48442 -390.48442 -3.0256796 0.2314329 -3.0784728 -6.2299988 -390.48442 0 996500 -390.48442 -390.48442 -0.39764243 -0.0067884344 -0.47803806 -0.70810079 -390.48442 0 996600 -390.48442 -390.48442 0.26321806 0.68653186 -0.097990638 0.20111297 -390.48442 0 996700 -390.48442 -390.48442 0.56281637 0.66107177 0.45927733 0.56810001 -390.48442 0 996800 -390.48442 -390.48442 -0.0071650916 -0.01014144 -0.0052596616 -0.0060941731 -390.48442 0 996900 -390.48442 -390.48442 -0.0027645744 -0.0042443497 -0.0019438427 -0.0021055308 -390.48442 0 996960 -390.48442 -390.48442 -0.00021796962 -0.00014234696 -0.00026867577 -0.00024288611 -390.48442 0 Loop time of 0.990592 on 1 procs for 666 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48399756 -390.484424677 -390.484424677 Force two-norm initial, final = 0.331347 5.02426e-07 Force max component initial, final = 0.234333 3.19544e-07 Final line search alpha, max atom move = 1 3.19544e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86817 | 0.86817 | 0.86817 | 0.0 | 87.64 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.02 Comm | 0.033373 | 0.033373 | 0.033373 | 0.0 | 3.37 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.07 Other | | 0.06813 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 996960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996960 -390.47427 -390.47427 130.7105 228.21033 -17.839396 181.76056 -390.47427 0 997000 -390.47464 -390.47464 8.8973136 -0.44698813 20.696405 6.442524 -390.47464 0 997100 -390.47467 -390.47467 -0.34693355 -0.55955135 -0.69717008 0.21592079 -390.47467 0 997200 -390.47467 -390.47467 -0.15139607 -0.37760972 -0.050969675 -0.025608808 -390.47467 0 997300 -390.47467 -390.47467 -0.10823259 -0.18558434 0.08954598 -0.22865942 -390.47467 0 997400 -390.47467 -390.47467 -0.0010461384 0.03082842 -0.02586249 -0.0081043459 -390.47467 0 997500 -390.47467 -390.47467 -0.0089910957 -0.009161685 -0.010916541 -0.0068950607 -390.47467 0 997600 -390.47467 -390.47467 -9.7821515e-05 -0.0020663863 0.00063178339 0.0011411384 -390.47467 0 997700 -390.47467 -390.47467 -0.0029954564 0.00024738197 -0.0023793975 -0.0068543537 -390.47467 0 997800 -390.47467 -390.47467 -7.4229202e-06 4.110315e-06 -2.9072091e-06 -2.3471866e-05 -390.47467 0 997849 -390.47467 -390.47467 4.3500718e-07 1.4337902e-06 9.3418996e-07 -1.0629586e-06 -390.47467 0 Loop time of 1.28009 on 1 procs for 889 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474267719 -390.474671447 -390.474671447 Force two-norm initial, final = 0.350866 3.04387e-09 Force max component initial, final = 0.271373 1.70485e-09 Final line search alpha, max atom move = 1 1.70485e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 90.10 Neigh | 0.016581 | 0.016581 | 0.016581 | 0.0 | 1.30 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 1.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.08614 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 997849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997849 -390.47395 -390.47395 7.1847402 87.078461 -44.754442 -20.769799 -390.47395 0 997900 -390.47399 -390.47399 -0.067262425 -0.17667544 -0.076790808 0.051678967 -390.47399 0 998000 -390.47399 -390.47399 -0.33981929 -0.22165857 -0.29124484 -0.50655446 -390.47399 0 998100 -390.47399 -390.47399 0.0033877292 0.054049311 0.043012793 -0.086898917 -390.47399 0 998200 -390.47399 -390.47399 -0.00052464589 -0.00055614023 -0.00055846828 -0.00045932916 -390.47399 0 998300 -390.47399 -390.47399 -3.2537263e-06 -5.0284521e-07 -3.5346899e-06 -5.7236438e-06 -390.47399 0 998400 -390.47399 -390.47399 -1.9291794e-09 1.9044338e-08 -3.2231313e-08 7.3994367e-09 -390.47399 0 998500 -390.47399 -390.47399 9.1106817e-10 1.2407952e-09 3.6043997e-10 1.1319693e-09 -390.47399 0 998556 -390.47399 -390.47399 -1.2518076e-09 8.0383236e-11 -2.4686403e-09 -1.3671657e-09 -390.47399 0 Loop time of 0.811034 on 1 procs for 707 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473948678 -390.473994815 -390.473994815 Force two-norm initial, final = 0.120726 3.60552e-12 Force max component initial, final = 0.10357 2.93634e-12 Final line search alpha, max atom move = 1 2.93634e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71921 | 0.71921 | 0.71921 | 0.0 | 88.68 Neigh | 0.0029213 | 0.0029213 | 0.0029213 | 0.0 | 0.36 Comm | 0.033908 | 0.033908 | 0.033908 | 0.0 | 4.18 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.05413 | | | 6.67 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: 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 = 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 : 998556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998556 -390.48572 -390.48572 -137.59654 -79.248975 -59.814684 -273.72596 -390.48572 0 998600 -390.4872 -390.4872 -2.3058813 -2.9212532 -3.0562844 -0.94010643 -390.4872 0 998700 -390.48729 -390.48729 -4.003229 -2.8571001 -2.5219268 -6.6306601 -390.48729 0 998800 -390.48729 -390.48729 0.72876186 -0.41712348 0.65164361 1.9517654 -390.48729 0 998900 -390.48729 -390.48729 -0.042405351 0.26746369 -0.12452362 -0.27015613 -390.48729 0 999000 -390.48729 -390.48729 0.20009504 0.27441757 0.12634945 0.19951811 -390.48729 0 999100 -390.48729 -390.48729 -0.026409429 -0.054855423 -0.0013547105 -0.023018154 -390.48729 0 999200 -390.48729 -390.48729 -0.0020551236 -0.003131127 -0.0032285354 0.00019429155 -390.48729 0 999300 -390.48729 -390.48729 3.8029542e-05 0.00089794816 -0.001103969 0.00032010942 -390.48729 0 999400 -390.48729 -390.48729 4.0246187e-07 1.0755198e-07 7.8019044e-07 3.1964318e-07 -390.48729 0 999464 -390.48729 -390.48729 3.3677335e-09 4.4934074e-09 2.3643417e-10 5.3733589e-09 -390.48729 0 Loop time of 1.10422 on 1 procs for 908 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485716891 -390.487293547 -390.487293547 Force two-norm initial, final = 0.360682 1.30909e-11 Force max component initial, final = 0.325563 6.39127e-12 Final line search alpha, max atom move = 1 6.39127e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97689 | 0.97689 | 0.97689 | 0.0 | 88.47 Neigh | 0.029156 | 0.029156 | 0.029156 | 0.0 | 2.64 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 2.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.09 Other | | 0.07182 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 999464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999464 -390.51021 -390.51021 -130.491 -51.0526 -69.79588 -270.62452 -390.51021 0 999500 -390.51132 -390.51132 -32.487702 -48.60118 -47.646291 -1.2156352 -390.51132 0 999600 -390.51142 -390.51142 -0.087030699 0.0091368446 0.44937613 -0.71960507 -390.51142 0 999700 -390.51142 -390.51142 0.08898007 0.10819631 -0.16703073 0.32577463 -390.51142 0 999800 -390.51142 -390.51142 0.14317694 0.043161534 -0.2745665 0.66093578 -390.51142 0 999900 -390.51142 -390.51142 -0.031232452 -0.005712091 -0.066142534 -0.021842731 -390.51142 0 1000000 -390.51142 -390.51142 -0.0013634355 -0.0016763367 -0.00011409824 -0.0022998717 -390.51142 0 1000100 -390.51142 -390.51142 -0.00016813597 -0.00041534648 0.00029887631 -0.00038793775 -390.51142 0 1000200 -390.51142 -390.51142 3.1166771e-07 -2.6808162e-06 -1.4670278e-06 5.0828472e-06 -390.51142 0 1000294 -390.51142 -390.51142 -1.9052424e-08 -6.4760723e-09 -3.7663226e-08 -1.3017975e-08 -390.51142 0 Loop time of 1.05369 on 1 procs for 830 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510211061 -390.511424094 -390.511424094 Force two-norm initial, final = 0.350465 4.88338e-11 Force max component initial, final = 0.321775 4.47673e-11 Final line search alpha, max atom move = 1 4.47673e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9081 | 0.9081 | 0.9081 | 0.0 | 86.18 Neigh | 0.02675 | 0.02675 | 0.02675 | 0.0 | 2.54 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.08 Other | | 0.09541 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 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 : 1000294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000294 -390.53379 -390.53379 -79.44048 2.945733 -75.590743 -165.67643 -390.53379 0 1000300 -390.53402 -390.53402 53.94864 -12.433471 89.281984 84.997407 -390.53402 0 1000400 -390.53417 -390.53417 -3.120357 -2.8231972 -3.2259116 -3.3119621 -390.53417 0 1000500 -390.53417 -390.53417 0.037550389 -0.044159233 0.086449534 0.070360867 -390.53417 0 1000600 -390.53417 -390.53417 0.029205409 0.021913337 0.055884555 0.0098183336 -390.53417 0 1000700 -390.53417 -390.53417 -0.003091266 -0.0030437196 -0.0072912821 0.0010612038 -390.53417 0 1000800 -390.53417 -390.53417 0.0028030835 0.011037716 -0.011383036 0.0087545697 -390.53417 0 1000869 -390.53417 -390.53417 -9.1183569e-05 -0.00030937856 7.0172699e-05 -3.4344841e-05 -390.53417 0 Loop time of 0.638753 on 1 procs for 575 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533785007 -390.534173705 -390.534173705 Force two-norm initial, final = 0.223234 5.35911e-07 Force max component initial, final = 0.196943 3.67688e-07 Final line search alpha, max atom move = 1 3.67688e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53459 | 0.53459 | 0.53459 | 0.0 | 83.69 Neigh | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.76 Comm | 0.014817 | 0.014817 | 0.014817 | 0.0 | 2.32 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.07104 | | | 11.12 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 46 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 : 1000869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000869 -390.54614 -390.54614 -33.426941 34.962785 -66.683225 -68.560385 -390.54614 0 1000900 -390.5462 -390.5462 2.3547671 2.5910269 2.3322753 2.1409992 -390.5462 0 1001000 -390.54621 -390.54621 -0.1345405 -0.053883484 -0.21447574 -0.13526229 -390.54621 0 1001100 -390.54621 -390.54621 -0.079151613 -0.12601981 -0.10872363 -0.002711394 -390.54621 0 1001200 -390.54621 -390.54621 -0.052628406 0.0047427525 -0.056944806 -0.10568317 -390.54621 0 1001300 -390.54621 -390.54621 -0.025685066 -0.038840633 -0.022022897 -0.016191668 -390.54621 0 1001400 -390.54621 -390.54621 0.0020172607 0.0041010736 -0.0014046927 0.0033554011 -390.54621 0 1001500 -390.54621 -390.54621 0.0065246273 0.009909056 0.0042947469 0.005370079 -390.54621 0 1001600 -390.54621 -390.54621 0.00061260807 -0.00019887055 0.0033309434 -0.0012942487 -390.54621 0 1001700 -390.54621 -390.54621 -0.00024189017 -0.00031692995 -0.00010109118 -0.00030764938 -390.54621 0 1001800 -390.54621 -390.54621 4.309312e-07 -5.1249931e-06 1.3193094e-05 -6.7753074e-06 -390.54621 0 1001900 -390.54621 -390.54621 -3.1747826e-07 -3.8986445e-07 -3.0886259e-07 -2.5370775e-07 -390.54621 0 1002000 -390.54621 -390.54621 -4.9013382e-09 -1.0908548e-08 1.8293649e-09 -5.6248316e-09 -390.54621 0 1002038 -390.54621 -390.54621 -1.5799534e-10 -6.6519527e-10 3.0525717e-10 -1.1404793e-10 -390.54621 0 Loop time of 1.48269 on 1 procs for 1169 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546140866 -390.546207696 -390.546207696 Force two-norm initial, final = 0.122992 1.98886e-12 Force max component initial, final = 0.0814881 7.9051e-13 Final line search alpha, max atom move = 1 7.9051e-13 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 89.01 Neigh | 0.0068831 | 0.0068831 | 0.0068831 | 0.0 | 0.46 Comm | 0.045268 | 0.045268 | 0.045268 | 0.0 | 3.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.09 Other | | 0.1094 | | | 7.38 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1002038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002038 -390.5424 -390.5424 9.6479493 61.841441 -53.257789 20.360195 -390.5424 0 1002100 -390.54241 -390.54241 0.55580102 1.0253412 0.91241333 -0.27035146 -390.54241 0 1002200 -390.54241 -390.54241 0.27928964 -0.0097232777 0.8370906 0.010501587 -390.54241 0 1002300 -390.54241 -390.54241 0.15341651 -0.022129742 0.38153198 0.1008473 -390.54241 0 1002400 -390.54241 -390.54241 0.092602111 -0.01659397 0.073316508 0.22108379 -390.54241 0 1002494 -390.54241 -390.54241 -0.0011068278 -0.022584663 -0.015453709 0.034717888 -390.54241 0 Loop time of 0.536775 on 1 procs for 456 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542401592 -390.542412862 -390.542412862 Force two-norm initial, final = 0.10016 5.32057e-05 Force max component initial, final = 0.0734982 4.12617e-05 Final line search alpha, max atom move = 1 4.12617e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48953 | 0.48953 | 0.48953 | 0.0 | 91.20 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.13 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 2.03 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.09 Other | | 0.03516 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1002494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002494 -390.51935 -390.51935 67.939228 94.266275 -31.857712 141.40912 -390.51935 0 1002500 -390.51951 -390.51951 -129.52126 -116.50283 -204.28227 -67.778687 -390.51951 0 1002600 -390.51963 -390.51963 -0.18089382 -0.034644618 -0.14972943 -0.35830742 -390.51963 0 1002700 -390.51963 -390.51963 -0.46164731 -0.58102667 -0.25906915 -0.54484611 -390.51963 0 1002800 -390.51963 -390.51963 -0.42126198 -0.44178528 -0.26401379 -0.55798687 -390.51963 0 1002900 -390.51963 -390.51963 0.15093692 0.24723189 -0.0050133289 0.21059221 -390.51963 0 1003000 -390.51963 -390.51963 -0.1583998 -0.14503348 -0.19253092 -0.13763501 -390.51963 0 1003100 -390.51963 -390.51963 0.007783162 0.0093584532 -0.023437092 0.037428125 -390.51963 0 1003200 -390.51963 -390.51963 -0.0019948464 -0.0025084676 -0.0019817631 -0.0014943084 -390.51963 0 1003300 -390.51963 -390.51963 -4.3077596e-06 -1.320932e-05 -4.6409288e-06 4.9269695e-06 -390.51963 0 1003400 -390.51963 -390.51963 -4.4294831e-08 1.0252341e-07 -4.5513705e-07 2.1972915e-07 -390.51963 0 1003500 -390.51963 -390.51963 9.1801135e-09 -1.8619518e-08 3.8364158e-08 7.795701e-09 -390.51963 0 1003553 -390.51963 -390.51963 -2.2631722e-10 -8.7260541e-10 7.9926725e-10 -6.0561352e-10 -390.51963 0 Loop time of 1.03717 on 1 procs for 1059 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519354017 -390.51963467 -390.51963467 Force two-norm initial, final = 0.210553 2.69206e-12 Force max component initial, final = 0.168067 1.03716e-12 Final line search alpha, max atom move = 1 1.03716e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90092 | 0.90092 | 0.90092 | 0.0 | 86.86 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 1.11 Comm | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.49 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.10 Other | | 0.09761 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1003553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003553 -390.4748 -390.4748 146.17125 121.83308 0.8009306 315.87974 -390.4748 0 1003600 -390.47619 -390.47619 -68.372911 -47.245199 -89.370723 -68.502812 -390.47619 0 1003700 -390.47634 -390.47634 -1.4161237 -4.0639856 -2.7778632 2.5934777 -390.47634 0 1003800 -390.47634 -390.47634 0.2111719 1.8641402 -0.13919457 -1.0914299 -390.47634 0 1003900 -390.47634 -390.47634 -0.83308276 -0.80128954 -0.76417636 -0.93378236 -390.47634 0 1004000 -390.47634 -390.47634 0.18027442 0.25081026 0.13255486 0.15745813 -390.47634 0 1004100 -390.47634 -390.47634 0.060789019 0.048737518 0.058962201 0.074667338 -390.47634 0 1004200 -390.47634 -390.47634 0.10732814 0.16461586 -0.00055737912 0.15792595 -390.47634 0 1004300 -390.47634 -390.47634 0.017092312 -0.046631318 0.02136131 0.076546944 -390.47634 0 1004400 -390.47634 -390.47634 0.0011008095 0.0010285571 0.0010542317 0.0012196398 -390.47634 0 1004500 -390.47634 -390.47634 -9.2135277e-06 -8.996979e-06 -2.5792638e-07 -1.8385678e-05 -390.47634 0 1004600 -390.47634 -390.47634 9.681858e-07 1.1129629e-06 -2.2007641e-07 2.0116709e-06 -390.47634 0 1004700 -390.47634 -390.47634 -1.1633733e-08 -1.4587196e-09 -5.1039083e-08 1.7596604e-08 -390.47634 0 1004800 -390.47634 -390.47634 -1.0989037e-08 -2.9676927e-08 -7.2359024e-09 3.9457165e-09 -390.47634 0 1004838 -390.47634 -390.47634 -4.8977467e-09 -1.0349832e-09 -1.8993867e-09 -1.175887e-08 -390.47634 0 Loop time of 1.84282 on 1 procs for 1285 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474799006 -390.476340279 -390.476340279 Force two-norm initial, final = 0.416338 1.72537e-11 Force max component initial, final = 0.37547 1.39758e-11 Final line search alpha, max atom move = 1 1.39758e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6423 | 1.6423 | 1.6423 | 0.0 | 89.12 Neigh | 0.025811 | 0.025811 | 0.025811 | 0.0 | 1.40 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 2.90 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.07 Other | | 0.1196 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 1004838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004838 -390.4144 -390.4144 221.91931 106.60208 44.233227 514.92261 -390.4144 0 1004900 -390.41928 -390.41928 5.8321851 17.677092 0.96198404 -1.1425205 -390.41928 0 1005000 -390.41949 -390.41949 5.3065432 1.300635 10.748156 3.8708384 -390.41949 0 1005100 -390.4195 -390.4195 -0.9128397 -1.5431786 -1.0688085 -0.126532 -390.4195 0 1005200 -390.4195 -390.4195 1.7187585 4.8916706 -0.5023315 0.76693643 -390.4195 0 1005300 -390.4195 -390.4195 -0.0067531166 -0.12933211 0.027095364 0.081977393 -390.4195 0 1005400 -390.4195 -390.4195 -0.067997027 -0.023142233 -0.061187729 -0.11966112 -390.4195 0 1005500 -390.4195 -390.4195 -0.029296914 -0.0078500948 -0.020211767 -0.05982888 -390.4195 0 1005600 -390.4195 -390.4195 -0.00055314694 -0.00021177348 -0.00047582297 -0.00097184438 -390.4195 0 1005700 -390.4195 -390.4195 -0.0001816379 -0.00010295196 -0.00022694838 -0.00021501335 -390.4195 0 1005800 -390.4195 -390.4195 -5.6728203e-06 -6.149851e-06 -4.2052235e-05 3.1183625e-05 -390.4195 0 1005900 -390.4195 -390.4195 -2.4341723e-07 -1.4692743e-07 -2.5344771e-07 -3.2987656e-07 -390.4195 0 1005920 -390.4195 -390.4195 6.5733454e-09 -1.0108266e-07 1.169063e-07 3.8963919e-09 -390.4195 0 Loop time of 2.08106 on 1 procs for 1082 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.414396679 -390.419502362 -390.419502362 Force two-norm initial, final = 0.652814 1.91784e-10 Force max component initial, final = 0.612229 1.39076e-10 Final line search alpha, max atom move = 1 1.39076e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 85.23 Neigh | 0.08195 | 0.08195 | 0.08195 | 0.0 | 3.94 Comm | 0.056038 | 0.056038 | 0.056038 | 0.0 | 2.69 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.06 Other | | 0.168 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005920 -390.35811 -390.35811 311.69121 117.88574 109.84127 707.34662 -390.35811 0 1006000 -390.37228 -390.37228 -5.9558979 -20.866829 5.3976974 -2.3985622 -390.37228 0 1006100 -390.37285 -390.37285 7.5674785 16.985589 16.253231 -10.536384 -390.37285 0 1006200 -390.37287 -390.37287 0.47537489 0.59809996 1.031854 -0.2038293 -390.37287 0 1006300 -390.37287 -390.37287 1.3372985 1.8982441 0.27992764 1.8337237 -390.37287 0 1006400 -390.37287 -390.37287 0.035960743 0.13704268 -0.062918422 0.033757971 -390.37287 0 1006500 -390.37287 -390.37287 0.0058887241 -0.0074081975 0.023397859 0.0016765106 -390.37287 0 1006557 -390.37287 -390.37287 -0.01435487 -0.0044633872 -0.018078092 -0.020523131 -390.37287 0 Loop time of 0.985951 on 1 procs for 637 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358112633 -390.372866178 -390.372866178 Force two-norm initial, final = 0.900214 3.44364e-05 Force max component initial, final = 0.841492 2.44111e-05 Final line search alpha, max atom move = 1 2.44111e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84504 | 0.84504 | 0.84504 | 0.0 | 85.71 Neigh | 0.04672 | 0.04672 | 0.04672 | 0.0 | 4.74 Comm | 0.018684 | 0.018684 | 0.018684 | 0.0 | 1.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.07 Other | | 0.07473 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 106 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 : 1006557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006557 -390.33949 -390.33949 224.791 70.463917 99.716526 504.19255 -390.33949 0 1006600 -390.3457 -390.3457 -61.007557 -42.940738 -49.56183 -90.520103 -390.3457 0 1006700 -390.34624 -390.34624 -0.34868071 -1.1952917 -0.26290777 0.41215731 -390.34624 0 1006800 -390.34624 -390.34624 -0.66246731 -1.0437139 -0.38817868 -0.55550935 -390.34624 0 1006900 -390.34625 -390.34625 -1.2606337 -1.4810082 -0.29444714 -2.0064459 -390.34625 0 1007000 -390.34625 -390.34625 0.10659128 0.41330733 -0.35611131 0.26257782 -390.34625 0 1007100 -390.34625 -390.34625 -0.053582108 -0.096885263 -0.13573621 0.071875144 -390.34625 0 1007200 -390.34625 -390.34625 -0.096637406 -0.045564207 -0.044889871 -0.19945814 -390.34625 0 1007300 -390.34625 -390.34625 0.00112021 -0.0015764545 0.001191118 0.0037459666 -390.34625 0 1007400 -390.34625 -390.34625 0.0045557122 0.0048514405 0.0038137029 0.0050019932 -390.34625 0 1007500 -390.34625 -390.34625 9.0556417e-05 5.7398087e-05 0.00010983753 0.00010443363 -390.34625 0 1007577 -390.34625 -390.34625 -0.00054981906 -0.0007189545 -0.00089823018 -3.2272494e-05 -390.34625 0 Loop time of 1.07754 on 1 procs for 1020 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339487269 -390.346246947 -390.346246947 Force two-norm initial, final = 0.650913 1.41743e-06 Force max component initial, final = 0.600562 1.07051e-06 Final line search alpha, max atom move = 1 1.07051e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91975 | 0.91975 | 0.91975 | 0.0 | 85.36 Neigh | 0.053158 | 0.053158 | 0.053158 | 0.0 | 4.93 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 2.47 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.09 Other | | 0.07681 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007577 -390.31747 -390.31747 8.2309457 -120.05387 23.339985 121.40672 -390.31747 0 1007600 -390.31831 -390.31831 -3.9451328 -3.6787659 -4.7711979 -3.3854348 -390.31831 0 1007700 -390.31836 -390.31836 -0.10865603 0.43770594 0.26579905 -1.0294731 -390.31836 0 1007800 -390.31836 -390.31836 0.03540145 0.14697349 0.11566692 -0.15643606 -390.31836 0 1007900 -390.31836 -390.31836 0.029351671 0.031029798 0.024135074 0.03289014 -390.31836 0 1008000 -390.31836 -390.31836 -0.00042159796 0.00021061175 -0.00049457201 -0.00098083361 -390.31836 0 1008100 -390.31836 -390.31836 7.0458748e-06 2.930974e-05 -2.6362786e-05 1.8190671e-05 -390.31836 0 1008200 -390.31836 -390.31836 -4.7445938e-10 3.1196677e-08 -8.3852679e-08 5.1232624e-08 -390.31836 0 1008300 -390.31836 -390.31836 -3.3199608e-09 -3.5082662e-09 -4.9598545e-09 -1.4917618e-09 -390.31836 0 1008313 -390.31836 -390.31836 5.0810598e-09 1.1255505e-08 1.2089496e-08 -8.1018222e-09 -390.31836 0 Loop time of 0.698281 on 1 procs for 736 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317474048 -390.318359256 -390.318359256 Force two-norm initial, final = 0.227223 2.22514e-11 Force max component initial, final = 0.144701 1.44088e-11 Final line search alpha, max atom move = 1 1.44088e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60075 | 0.60075 | 0.60075 | 0.0 | 86.03 Neigh | 0.019035 | 0.019035 | 0.019035 | 0.0 | 2.73 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.77 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.10 Other | | 0.05827 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 1008313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008313 -390.28141 -390.28141 -31.323479 -152.65127 0.50448558 58.176347 -390.28141 0 1008400 -390.282 -390.282 -0.30728147 -0.43834052 -0.13876146 -0.34474242 -390.282 0 1008500 -390.282 -390.282 0.018289503 0.096839151 0.029433348 -0.071403991 -390.282 0 1008600 -390.282 -390.282 -0.0042336799 0.0037127291 -0.0066864065 -0.0097273623 -390.282 0 1008700 -390.282 -390.282 -0.0035871843 -0.0058534526 -0.00097269915 -0.0039354013 -390.282 0 1008721 -390.282 -390.282 0.0032223013 0.002057096 0.0032550457 0.0043547622 -390.282 0 Loop time of 0.639266 on 1 procs for 408 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281407727 -390.281999741 -390.281999741 Force two-norm initial, final = 0.212811 7.08338e-06 Force max component initial, final = 0.181953 5.19017e-06 Final line search alpha, max atom move = 1 5.19017e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54131 | 0.54131 | 0.54131 | 0.0 | 84.68 Neigh | 0.010354 | 0.010354 | 0.010354 | 0.0 | 1.62 Comm | 0.026372 | 0.026372 | 0.026372 | 0.0 | 4.13 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.07 Other | | 0.06074 | | | 9.50 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1008721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008721 -390.23577 -390.23577 53.950382 -22.036492 6.7364487 177.15119 -390.23577 0 1008800 -390.23707 -390.23707 8.4104553 11.415328 5.8776986 7.9383398 -390.23707 0 1008900 -390.23708 -390.23708 0.67437844 0.71353934 -0.54903584 1.8586318 -390.23708 0 1009000 -390.23708 -390.23708 0.06970737 0.10642298 0.10180883 0.00089030275 -390.23708 0 1009100 -390.23708 -390.23708 -0.106659 -0.28433444 -0.085552832 0.049910262 -390.23708 0 1009200 -390.23708 -390.23708 0.00036239995 -0.00098595957 0.0023323238 -0.00025916443 -390.23708 0 1009300 -390.23708 -390.23708 3.673446e-06 1.1123504e-06 1.5706779e-05 -5.7987918e-06 -390.23708 0 1009370 -390.23708 -390.23708 8.3357244e-06 5.6884311e-06 1.23386e-05 6.9801423e-06 -390.23708 0 Loop time of 0.767642 on 1 procs for 649 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.235768575 -390.237075742 -390.237075742 Force two-norm initial, final = 0.245596 1.85053e-08 Force max component initial, final = 0.211156 1.4708e-08 Final line search alpha, max atom move = 1 1.4708e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65442 | 0.65442 | 0.65442 | 0.0 | 85.25 Neigh | 0.015919 | 0.015919 | 0.015919 | 0.0 | 2.07 Comm | 0.029314 | 0.029314 | 0.029314 | 0.0 | 3.82 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.07 Other | | 0.05198 | | | 6.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1009370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009370 -390.23598 -390.23598 17.016311 -1.0530234 11.249717 40.852238 -390.23598 0 1009400 -390.236 -390.236 0.54540382 -0.69263474 0.15629512 2.1725511 -390.236 0 1009500 -390.236 -390.236 -1.4179104 -1.6361388 -0.80917125 -1.8084211 -390.236 0 1009600 -390.236 -390.236 0.47987931 0.36543246 0.59004733 0.48415815 -390.236 0 1009700 -390.236 -390.236 0.0041148487 -0.025565344 -0.10091483 0.13882472 -390.236 0 1009800 -390.236 -390.236 -0.016479259 -0.018337667 -0.012079212 -0.019020896 -390.236 0 1009900 -390.236 -390.236 0.00055661389 -0.00013597222 0.00085517022 0.00095064368 -390.236 0 1010000 -390.236 -390.236 -0.00018296691 -0.00019206574 -0.00028260102 -7.4233973e-05 -390.236 0 1010022 -390.236 -390.236 1.5271899e-05 -4.3700971e-05 6.1523842e-05 2.7992825e-05 -390.236 0 Loop time of 0.80599 on 1 procs for 652 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.235983763 -390.235999287 -390.235999287 Force two-norm initial, final = 0.051485 1.09011e-07 Force max component initial, final = 0.0487001 7.3344e-08 Final line search alpha, max atom move = 1 7.3344e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70706 | 0.70706 | 0.70706 | 0.0 | 87.73 Neigh | 0.0034034 | 0.0034034 | 0.0034034 | 0.0 | 0.42 Comm | 0.015167 | 0.015167 | 0.015167 | 0.0 | 1.88 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.07952 | | | 9.87 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1010022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010022 -390.18203 -390.18203 157.5138 92.478946 32.340914 347.72154 -390.18203 0 1010100 -390.18492 -390.18492 10.248462 25.593522 -2.1836439 7.3355087 -390.18492 0 1010200 -390.18494 -390.18494 0.020422921 0.17626051 0.044420283 -0.15941203 -390.18494 0 1010300 -390.18494 -390.18494 -0.26381079 -0.32716783 -0.16348588 -0.30077867 -390.18494 0 1010400 -390.18494 -390.18494 0.010860329 -0.054367491 0.080402466 0.0065460103 -390.18494 0 1010500 -390.18494 -390.18494 0.0027779889 0.0024802246 0.00360887 0.0022448722 -390.18494 0 1010600 -390.18494 -390.18494 0.00021509414 -0.001695148 0.0012207324 0.0011196981 -390.18494 0 1010700 -390.18494 -390.18494 3.7391303e-06 2.2588998e-06 7.0980666e-06 1.8604244e-06 -390.18494 0 1010800 -390.18494 -390.18494 3.8098319e-07 2.3832095e-07 3.0076382e-07 6.0386481e-07 -390.18494 0 1010900 -390.18494 -390.18494 3.6854142e-09 9.6520644e-09 1.1193762e-08 -9.7895842e-09 -390.18494 0 1010955 -390.18494 -390.18494 1.661587e-09 -7.4924168e-10 1.1833116e-09 4.5506913e-09 -390.18494 0 Loop time of 1.18839 on 1 procs for 933 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.18202628 -390.184938863 -390.184938863 Force two-norm initial, final = 0.462677 6.02118e-12 Force max component initial, final = 0.414532 5.42535e-12 Final line search alpha, max atom move = 1 5.42535e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 85.49 Neigh | 0.034294 | 0.034294 | 0.034294 | 0.0 | 2.89 Comm | 0.02394 | 0.02394 | 0.02394 | 0.0 | 2.01 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.08 Other | | 0.1131 | | | 9.52 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 79 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 : 1010955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010955 -390.13043 -390.13043 251.90484 176.56734 63.308698 515.8385 -390.13043 0 1011000 -390.13556 -390.13556 30.52173 25.16421 -7.5133777 73.914357 -390.13556 0 1011100 -390.13577 -390.13577 -5.6706135 -7.169959 -5.479069 -4.3628125 -390.13577 0 1011200 -390.13578 -390.13578 0.062362025 0.15983791 -0.17552773 0.2027759 -390.13578 0 1011300 -390.13578 -390.13578 -0.31265365 -0.36432272 -0.41220699 -0.16143123 -390.13578 0 1011400 -390.13578 -390.13578 -0.010774968 -0.012468348 -0.0099271108 -0.009929446 -390.13578 0 1011500 -390.13578 -390.13578 -0.0020845633 0.0075533679 -0.0012679366 -0.012539121 -390.13578 0 1011600 -390.13578 -390.13578 -0.00028972581 4.7296356e-07 -0.00026646978 -0.00060318062 -390.13578 0 1011700 -390.13578 -390.13578 1.2605475e-07 1.0932641e-06 -7.5180845e-07 3.6708596e-08 -390.13578 0 1011800 -390.13578 -390.13578 -2.8527093e-09 4.9866296e-09 -1.2474827e-08 -1.0699305e-09 -390.13578 0 1011900 -390.13578 -390.13578 -3.8951118e-08 -5.4264752e-08 -4.5921631e-08 -1.6666971e-08 -390.13578 0 1012000 -390.13578 -390.13578 -2.1700751e-09 3.7822996e-10 -4.8628368e-09 -2.0256185e-09 -390.13578 0 1012100 -390.13578 -390.13578 -8.0932274e-10 2.2389648e-10 -1.4259925e-09 -1.2258722e-09 -390.13578 0 1012105 -390.13578 -390.13578 1.546782e-09 1.867279e-09 1.4095066e-09 1.3635605e-09 -390.13578 0 Loop time of 1.64172 on 1 procs for 1150 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.130432051 -390.135781578 -390.135781578 Force two-norm initial, final = 0.686747 3.55658e-12 Force max component initial, final = 0.615137 2.22778e-12 Final line search alpha, max atom move = 1 2.22778e-12 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4019 | 1.4019 | 1.4019 | 0.0 | 85.39 Neigh | 0.051691 | 0.051691 | 0.051691 | 0.0 | 3.15 Comm | 0.040223 | 0.040223 | 0.040223 | 0.0 | 2.45 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.07 Other | | 0.1464 | | | 8.92 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1012105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012105 -390.09005 -390.09005 321.47292 240.72115 83.06153 640.63607 -390.09005 0 1012200 -390.09792 -390.09792 7.6091781 4.8281123 11.010814 6.9886076 -390.09792 0 1012300 -390.09798 -390.09798 -0.38359538 0.93132838 -1.5429441 -0.53917045 -390.09798 0 1012400 -390.09798 -390.09798 -0.4563737 -1.2012596 0.5480821 -0.71594356 -390.09798 0 1012500 -390.09798 -390.09798 0.0056906774 -0.037726087 0.069286647 -0.014488528 -390.09798 0 1012600 -390.09798 -390.09798 0.054278157 0.15399002 0.18476999 -0.17592554 -390.09798 0 1012700 -390.09798 -390.09798 0.059498944 0.048576782 0.11773916 0.012180895 -390.09798 0 1012800 -390.09798 -390.09798 0.023705339 0.066955045 -0.039646941 0.043807914 -390.09798 0 1012900 -390.09798 -390.09798 0.015466915 0.01449553 0.029746056 0.0021591604 -390.09798 0 1013000 -390.09798 -390.09798 -0.002623206 -0.009066512 -0.0012850195 0.0024819136 -390.09798 0 1013100 -390.09798 -390.09798 0.00070732915 0.00064910908 0.0011402955 0.0003325829 -390.09798 0 1013200 -390.09798 -390.09798 -3.8709215e-05 5.6835931e-06 -6.3635763e-05 -5.8175476e-05 -390.09798 0 1013300 -390.09798 -390.09798 -1.4311137e-07 -1.3080719e-07 -2.0503625e-07 -9.3490685e-08 -390.09798 0 1013396 -390.09798 -390.09798 -1.7949291e-09 -1.1092194e-08 3.0891267e-10 5.3984936e-09 -390.09798 0 Loop time of 1.64381 on 1 procs for 1291 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.090054632 -390.097983571 -390.097983571 Force two-norm initial, final = 0.8526 1.48917e-11 Force max component initial, final = 0.764355 1.32426e-11 Final line search alpha, max atom move = 1 1.32426e-11 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3857 | 1.3857 | 1.3857 | 0.0 | 84.30 Neigh | 0.081806 | 0.081806 | 0.081806 | 0.0 | 4.98 Comm | 0.048144 | 0.048144 | 0.048144 | 0.0 | 2.93 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.08 Other | | 0.1266 | | | 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: 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 = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013396 -390.06998 -390.06998 344.26942 280.40208 76.832723 675.57347 -390.06998 0 1013400 -390.07086 -390.07086 -134.05031 -374.17421 -446.59081 418.61409 -390.07086 0 1013500 -390.07836 -390.07836 -62.740089 -118.41565 0.15258731 -69.957206 -390.07836 0 1013600 -390.07846 -390.07846 7.131639 4.3365313 9.1692557 7.8891301 -390.07846 0 1013700 -390.07847 -390.07847 -0.23996765 0.16466498 -0.44792934 -0.4366386 -390.07847 0 1013800 -390.07847 -390.07847 -0.088381752 -0.10276689 -0.081563393 -0.080814975 -390.07847 0 1013900 -390.07847 -390.07847 -0.07111416 -0.054841147 -0.13890591 -0.019595423 -390.07847 0 1014000 -390.07847 -390.07847 -0.014585386 0.0023079251 -0.025159236 -0.020904846 -390.07847 0 1014100 -390.07847 -390.07847 -0.00029625898 -0.030523659 -0.003770645 0.033405527 -390.07847 0 1014200 -390.07847 -390.07847 8.7981057e-06 1.2341189e-05 -2.1509322e-05 3.556245e-05 -390.07847 0 1014300 -390.07847 -390.07847 -2.4126203e-07 -5.4644014e-07 -1.006077e-06 8.2873107e-07 -390.07847 0 1014400 -390.07847 -390.07847 1.1905537e-09 3.2745217e-10 1.3111761e-10 3.1130914e-09 -390.07847 0 1014500 -390.07847 -390.07847 6.9234793e-11 2.0399839e-10 6.792375e-10 -6.7553151e-10 -390.07847 0 1014513 -390.07847 -390.07847 8.9629382e-10 4.3746751e-09 -2.8673321e-09 1.1815384e-09 -390.07847 0 Loop time of 1.71492 on 1 procs for 1117 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069981809 -390.078465847 -390.078465847 Force two-norm initial, final = 0.902789 7.08195e-12 Force max component initial, final = 0.806645 5.22673e-12 Final line search alpha, max atom move = 1 5.22673e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 86.02 Neigh | 0.040168 | 0.040168 | 0.040168 | 0.0 | 2.34 Comm | 0.049783 | 0.049783 | 0.049783 | 0.0 | 2.90 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.07 Other | | 0.1484 | | | 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: 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014513 -390.06902 -390.06902 273.54832 242.54128 39.251436 538.85224 -390.06902 0 1014600 -390.07397 -390.07397 8.4390659 5.8037676 11.218541 8.2948892 -390.07397 0 1014700 -390.07407 -390.07407 2.0688269 1.1522951 2.7970351 2.2571504 -390.07407 0 1014800 -390.07407 -390.07407 0.064705347 0.47425594 -0.28176692 0.0016270241 -390.07407 0 1014900 -390.07407 -390.07407 -0.0045363537 -0.0036485208 -0.005157463 -0.0048030773 -390.07407 0 1015000 -390.07407 -390.07407 -9.7960665e-05 -0.00024647435 0.00020599519 -0.00025340284 -390.07407 0 1015100 -390.07407 -390.07407 -4.7461419e-07 5.4637897e-07 -1.5274514e-06 -4.4277013e-07 -390.07407 0 1015200 -390.07407 -390.07407 -1.3386797e-08 -3.8461258e-08 3.8159e-08 -3.9858132e-08 -390.07407 0 1015300 -390.07407 -390.07407 -7.8504358e-09 -1.0036419e-08 -8.5601169e-09 -4.9547713e-09 -390.07407 0 Loop time of 1.06476 on 1 procs for 787 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069016423 -390.074073945 -390.074073945 Force two-norm initial, final = 0.725559 1.7405e-11 Force max component initial, final = 0.643942 1.19988e-11 Final line search alpha, max atom move = 1 1.19988e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94323 | 0.94323 | 0.94323 | 0.0 | 88.59 Neigh | 0.028021 | 0.028021 | 0.028021 | 0.0 | 2.63 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 2.13 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.06976 | | | 6.55 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: 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 = 58 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 : 1015300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015300 -390.07395 -390.07395 163.25308 159.32059 -5.556243 335.99489 -390.07395 0 1015400 -390.07582 -390.07582 -1.7141283 -1.1724713 -2.4828919 -1.4870218 -390.07582 0 1015500 -390.07584 -390.07584 -0.76164333 -0.53186199 -1.0092266 -0.74384134 -390.07584 0 1015600 -390.07584 -390.07584 -0.15616653 -0.10833631 -0.41254858 0.052385307 -390.07584 0 1015700 -390.07584 -390.07584 0.35041171 0.4766396 0.29468762 0.27990789 -390.07584 0 1015800 -390.07584 -390.07584 0.071511777 0.060607797 0.049437975 0.10448956 -390.07584 0 1015900 -390.07584 -390.07584 -0.0076170759 0.0022214754 -0.029258875 0.0041861715 -390.07584 0 1015953 -390.07584 -390.07584 0.029107366 0.015612746 0.033078365 0.038630988 -390.07584 0 Loop time of 0.887027 on 1 procs for 653 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073952131 -390.075838897 -390.075838897 Force two-norm initial, final = 0.455805 7.2649e-05 Force max component initial, final = 0.401774 4.61955e-05 Final line search alpha, max atom move = 1 4.61955e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71497 | 0.71497 | 0.71497 | 0.0 | 80.60 Neigh | 0.093666 | 0.093666 | 0.093666 | 0.0 | 10.56 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.24 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.09 Other | | 0.05761 | | | 6.49 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: 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 = 84 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 : 1015953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015953 -390.07755 -390.07755 69.403539 88.220035 -37.161335 157.15192 -390.07755 0 1016000 -390.07793 -390.07793 -8.2960232 -20.3275 -15.99658 11.436011 -390.07793 0 1016100 -390.07795 -390.07795 -0.4515082 -0.63076995 -1.5397209 0.81596621 -390.07795 0 1016200 -390.07795 -390.07795 -0.12675065 -0.21227929 -0.107198 -0.060774653 -390.07795 0 1016300 -390.07795 -390.07795 -0.034006699 0.017078862 -0.081755777 -0.037343182 -390.07795 0 1016400 -390.07795 -390.07795 0.0014250773 0.0044890269 0.0089538627 -0.0091676576 -390.07795 0 1016441 -390.07795 -390.07795 -0.0075014014 -0.012322041 0.0021328065 -0.01231497 -390.07795 0 Loop time of 0.521521 on 1 procs for 488 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077551353 -390.07795485 -390.07795485 Force two-norm initial, final = 0.224982 2.18715e-05 Force max component initial, final = 0.187984 1.47403e-05 Final line search alpha, max atom move = 1 1.47403e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43474 | 0.43474 | 0.43474 | 0.0 | 83.36 Neigh | 0.027852 | 0.027852 | 0.027852 | 0.0 | 5.34 Comm | 0.014948 | 0.014948 | 0.014948 | 0.0 | 2.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.13 Other | | 0.04322 | | | 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: 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 = 58 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 : 1016441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016441 -390.07803 -390.07803 1.9228486 51.709715 -50.553474 4.6123057 -390.07803 0 1016500 -390.07803 -390.07803 0.34249878 0.86222963 0.001629222 0.1636375 -390.07803 0 1016600 -390.07803 -390.07803 -0.003967487 0.019607952 0.034263345 -0.065773758 -390.07803 0 1016700 -390.07803 -390.07803 -0.0053072246 0.00055349472 0.0092125789 -0.025687747 -390.07803 0 1016755 -390.07803 -390.07803 5.7117552e-05 -2.5667911e-05 -0.0001516485 0.00034866907 -390.07803 0 Loop time of 0.393276 on 1 procs for 314 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.0780266 -390.078031868 -390.078031868 Force two-norm initial, final = 0.0867029 8.2945e-07 Force max component initial, final = 0.0618641 4.17138e-07 Final line search alpha, max atom move = 1 4.17138e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.345 | 0.345 | 0.345 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021563 | 0.021563 | 0.021563 | 0.0 | 5.48 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.09 Other | | 0.0263 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016755 -390.07561 -390.07561 -65.000601 12.798767 -61.857901 -145.94267 -390.07561 0 1016800 -390.07594 -390.07594 -1.7703493 -16.415389 8.4575618 2.6467791 -390.07594 0 1016900 -390.07596 -390.07596 -0.3101536 -0.13477065 -0.37524523 -0.42044491 -390.07596 0 1017000 -390.07596 -390.07596 -0.56484587 -0.088407615 -0.78179554 -0.82433445 -390.07596 0 1017100 -390.07596 -390.07596 -0.41625459 -0.082072208 -0.7749731 -0.39171847 -390.07596 0 1017200 -390.07596 -390.07596 -0.0098961419 -0.17494329 0.019006369 0.1262485 -390.07596 0 1017300 -390.07596 -390.07596 -0.048543812 -0.05196822 -0.086026192 -0.0076370262 -390.07596 0 1017400 -390.07596 -390.07596 9.1010893e-05 0.00022520229 0.00014631841 -9.848802e-05 -390.07596 0 1017425 -390.07596 -390.07596 0.00024231124 9.189046e-05 0.00027128036 0.0003637629 -390.07596 0 Loop time of 1.33899 on 1 procs for 670 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075610976 -390.075962322 -390.075962322 Force two-norm initial, final = 0.194816 6.24547e-07 Force max component initial, final = 0.174603 4.35199e-07 Final line search alpha, max atom move = 1 4.35199e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 88.14 Neigh | 0.013013 | 0.013013 | 0.013013 | 0.0 | 0.97 Comm | 0.032967 | 0.032967 | 0.032967 | 0.0 | 2.46 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.1119 | | | 8.36 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: 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 = 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 : 1017425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017425 -390.07231 -390.07231 -157.48514 -66.304739 -87.780886 -318.3698 -390.07231 0 1017500 -390.07403 -390.07403 6.6293919 10.835681 -1.7525393 10.805034 -390.07403 0 1017600 -390.07407 -390.07407 -2.5173578 -2.4208846 -4.3538135 -0.77737541 -390.07407 0 1017700 -390.07407 -390.07407 -0.58840942 -0.71054381 -0.016335113 -1.0383493 -390.07407 0 1017800 -390.07407 -390.07407 0.014736627 -0.006146972 0.01760163 0.032755223 -390.07407 0 1017900 -390.07407 -390.07407 0.06631067 0.036418022 0.088662122 0.073851866 -390.07407 0 1018000 -390.07407 -390.07407 0.00045368805 0.00077550936 -0.00036425656 0.00094981135 -390.07407 0 1018100 -390.07407 -390.07407 0.00018997097 0.00025421164 7.0086417e-05 0.00024561484 -390.07407 0 1018163 -390.07407 -390.07407 1.7826665e-07 9.211575e-07 7.3666312e-07 -1.1230207e-06 -390.07407 0 Loop time of 1.50503 on 1 procs for 738 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072310659 -390.074069766 -390.074069766 Force two-norm initial, final = 0.412776 3.55337e-09 Force max component initial, final = 0.380835 1.34332e-09 Final line search alpha, max atom move = 1 1.34332e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 79.65 Neigh | 0.049493 | 0.049493 | 0.049493 | 0.0 | 3.29 Comm | 0.080523 | 0.080523 | 0.080523 | 0.0 | 5.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.05 Other | | 0.1753 | | | 11.65 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 66 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 : 1018163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018163 -390.07372 -390.07372 -265.42757 -158.63994 -124.09724 -513.54553 -390.07372 0 1018200 -390.07796 -390.07796 -151.613 -113.05201 -195.44107 -146.34593 -390.07796 0 1018300 -390.0786 -390.0786 1.3944007 -7.7980739 15.082791 -3.1015155 -390.0786 0 1018400 -390.07862 -390.07862 -3.5931546 -1.8305257 -3.8741303 -5.0748079 -390.07862 0 1018500 -390.07862 -390.07862 -0.83369011 -0.19552958 -1.0372903 -1.2682504 -390.07862 0 1018600 -390.07862 -390.07862 -0.1744946 -0.067195798 -0.20449554 -0.25179246 -390.07862 0 1018700 -390.07862 -390.07862 0.033639483 0.12488094 -0.14514731 0.12118482 -390.07862 0 1018800 -390.07862 -390.07862 0.00044681801 0.00024339332 0.000915426 0.0001816347 -390.07862 0 1018900 -390.07862 -390.07862 0.00015914202 1.3907367e-05 8.8834578e-05 0.0003746841 -390.07862 0 1018986 -390.07862 -390.07862 -4.8469419e-07 -4.7205044e-06 6.0906909e-07 2.6573527e-06 -390.07862 0 Loop time of 1.66037 on 1 procs for 823 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073724236 -390.078621853 -390.078621853 Force two-norm initial, final = 0.674698 6.54015e-09 Force max component initial, final = 0.614082 5.64133e-09 Final line search alpha, max atom move = 1 5.64133e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4354 | 1.4354 | 1.4354 | 0.0 | 86.45 Neigh | 0.084654 | 0.084654 | 0.084654 | 0.0 | 5.10 Comm | 0.047679 | 0.047679 | 0.047679 | 0.0 | 2.87 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.05 Other | | 0.09158 | | | 5.52 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: 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 = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018986 -390.09078 -390.09078 -373.84146 -240.43273 -163.84932 -717.24234 -390.09078 0 1019000 -390.09747 -390.09747 56.463035 45.187754 81.668667 42.532685 -390.09747 0 1019100 -390.10019 -390.10019 -2.7545664 -6.1311169 6.9190684 -9.0516509 -390.10019 0 1019200 -390.10027 -390.10027 1.5127412 4.694111 0.31095637 -0.46684377 -390.10027 0 1019300 -390.10027 -390.10027 0.041510234 0.053800653 0.029320356 0.041409693 -390.10027 0 1019400 -390.10027 -390.10027 -0.00020275603 -7.7066921e-05 0.0011234275 -0.0016546287 -390.10027 0 1019500 -390.10027 -390.10027 3.0629766e-06 -7.9903453e-05 -0.00029979741 0.00038888979 -390.10027 0 1019600 -390.10027 -390.10027 3.7883018e-07 -2.0327543e-06 1.5121738e-06 1.657071e-06 -390.10027 0 1019700 -390.10027 -390.10027 -3.4445872e-07 -3.3262576e-07 -3.4521668e-07 -3.5553374e-07 -390.10027 0 1019800 -390.10027 -390.10027 1.3558468e-07 5.8376658e-08 1.05321e-07 2.4305637e-07 -390.10027 0 1019900 -390.10027 -390.10027 -4.7698082e-09 -9.8157842e-09 -1.9379883e-09 -2.5556522e-09 -390.10027 0 1019912 -390.10027 -390.10027 2.7003928e-09 3.7843923e-09 1.9244453e-09 2.3923409e-09 -390.10027 0 Loop time of 1.27773 on 1 procs for 926 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.090779142 -390.1002688 -390.1002688 Force two-norm initial, final = 0.945249 6.31493e-12 Force max component initial, final = 0.857091 4.51865e-12 Final line search alpha, max atom move = 1 4.51865e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 82.65 Neigh | 0.081197 | 0.081197 | 0.081197 | 0.0 | 6.35 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 3.44 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.08 Other | | 0.09525 | | | 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: 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 = 104 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 : 1019912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019912 -390.13518 -390.13518 -430.33735 -276.22757 -178.18251 -836.60198 -390.13518 0 1020000 -390.14591 -390.14591 -24.997342 -63.189895 7.4192238 -19.221355 -390.14591 0 1020100 -390.14604 -390.14604 -1.3343719 0.14161196 -1.851466 -2.2932615 -390.14604 0 1020200 -390.14605 -390.14605 -1.0725001 2.3627485 -3.8385608 -1.7416879 -390.14605 0 1020300 -390.14605 -390.14605 -0.015510533 -0.0022661344 -0.027725322 -0.016540144 -390.14605 0 1020400 -390.14605 -390.14605 0.010412653 0.010366548 0.0095775047 0.011293905 -390.14605 0 1020500 -390.14605 -390.14605 0.00067878542 0.0009006164 0.001541618 -0.00040587817 -390.14605 0 1020600 -390.14605 -390.14605 0.00020840989 1.9303698e-05 0.00054941926 5.6506719e-05 -390.14605 0 1020700 -390.14605 -390.14605 -1.8819311e-06 -3.8134899e-05 3.527199e-05 -2.7828842e-06 -390.14605 0 1020800 -390.14605 -390.14605 -1.3822468e-07 -1.2366891e-07 1.0384291e-07 -3.9484804e-07 -390.14605 0 1020882 -390.14605 -390.14605 -2.1239402e-09 -2.8232394e-09 -3.945347e-09 3.967658e-10 -390.14605 0 Loop time of 2.01229 on 1 procs for 970 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135184771 -390.146047011 -390.146047011 Force two-norm initial, final = 1.09755 6.67061e-12 Force max component initial, final = 0.998783 4.70601e-12 Final line search alpha, max atom move = 1 4.70601e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7085 | 1.7085 | 1.7085 | 0.0 | 84.90 Neigh | 0.080792 | 0.080792 | 0.080792 | 0.0 | 4.01 Comm | 0.085577 | 0.085577 | 0.085577 | 0.0 | 4.25 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.06 Other | | 0.1361 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020882 -390.20228 -390.20228 -387.63711 -243.01151 -140.4885 -779.4113 -390.20228 0 1020900 -390.20903 -390.20903 -42.047088 -41.139422 -41.839182 -43.16266 -390.20903 0 1021000 -390.21007 -390.21007 -0.77810762 -0.72806334 3.5137574 -5.1200169 -390.21007 0 1021100 -390.21008 -390.21008 0.32622866 1.163691 0.44902947 -0.63403448 -390.21008 0 1021200 -390.21008 -390.21008 0.22433222 0.234806 0.3881955 0.049995168 -390.21008 0 1021300 -390.21008 -390.21008 0.0053589034 0.0074150362 0.0059440436 0.0027176304 -390.21008 0 1021312 -390.21008 -390.21008 0.016517423 0.032430676 -0.039861583 0.056983176 -390.21008 0 Loop time of 0.500122 on 1 procs for 430 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.202282924 -390.210080316 -390.210080316 Force two-norm initial, final = 1.01369 9.61117e-05 Force max component initial, final = 0.92966 6.79618e-05 Final line search alpha, max atom move = 1 6.79618e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39655 | 0.39655 | 0.39655 | 0.0 | 79.29 Neigh | 0.04782 | 0.04782 | 0.04782 | 0.0 | 9.56 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 3.03 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.03997 | | | 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: 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 = 98 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 : 1021312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021312 -390.27636 -390.27636 -294.22603 -170.41753 -82.900537 -629.36001 -390.27636 0 1021400 -390.28087 -390.28087 6.4896746 6.7078644 5.6388953 7.1222641 -390.28087 0 1021500 -390.2809 -390.2809 1.2920137 0.77927738 2.8819399 0.21482369 -390.2809 0 1021600 -390.2809 -390.2809 1.5068201 3.1149008 0.1257592 1.2798003 -390.2809 0 1021700 -390.28091 -390.28091 -8.8917469 -10.361315 -11.232907 -5.0810188 -390.28091 0 1021800 -390.28091 -390.28091 0.087702977 -0.032716976 0.061638914 0.23418699 -390.28091 0 1021900 -390.28091 -390.28091 -0.20036415 -0.16190778 -0.22933862 -0.20984604 -390.28091 0 1022000 -390.28091 -390.28091 0.0017961657 -0.0015331047 0.0011476413 0.0057739605 -390.28091 0 1022100 -390.28091 -390.28091 0.0011799677 0.0014185235 0.0040646369 -0.0019432574 -390.28091 0 1022200 -390.28091 -390.28091 -4.2558954e-05 -4.6239649e-05 -3.9014749e-05 -4.2422462e-05 -390.28091 0 1022300 -390.28091 -390.28091 -2.4586741e-06 -5.1768142e-07 -2.3686001e-06 -4.4897409e-06 -390.28091 0 1022400 -390.28091 -390.28091 -1.0863237e-08 -8.4813458e-08 -8.2394258e-08 1.34618e-07 -390.28091 0 1022491 -390.28091 -390.28091 -2.1670422e-08 -2.7891058e-08 -1.0392175e-08 -2.6728032e-08 -390.28091 0 Loop time of 1.53422 on 1 procs for 1179 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276358001 -390.280911677 -390.280911677 Force two-norm initial, final = 0.806748 4.77393e-11 Force max component initial, final = 0.750193 3.32335e-11 Final line search alpha, max atom move = 1 3.32335e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2983 | 1.2983 | 1.2983 | 0.0 | 84.62 Neigh | 0.06738 | 0.06738 | 0.06738 | 0.0 | 4.39 Comm | 0.044465 | 0.044465 | 0.044465 | 0.0 | 2.90 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.09 Other | | 0.1225 | | | 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: 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 = 72 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 : 1022491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022491 -390.34652 -390.34652 -186.41563 -65.13946 -33.779784 -460.32764 -390.34652 0 1022500 -390.34844 -390.34844 -258.83607 -257.21404 -378.96913 -140.32503 -390.34844 0 1022600 -390.34889 -390.34889 -1.1795721 -0.73435507 -0.87522079 -1.9291403 -390.34889 0 1022700 -390.34892 -390.34892 -0.32970564 -0.063441321 -0.34970913 -0.57596647 -390.34892 0 1022800 -390.34892 -390.34892 -0.30433384 -0.33690401 -0.016398514 -0.55969899 -390.34892 0 1022900 -390.34892 -390.34892 -0.46123518 -1.0047042 0.17678794 -0.55578931 -390.34892 0 1023000 -390.34892 -390.34892 -0.037367825 -0.021015006 -0.011413663 -0.079674806 -390.34892 0 1023100 -390.34892 -390.34892 -0.0075827059 -0.00063471623 -0.0097317736 -0.012381628 -390.34892 0 1023200 -390.34892 -390.34892 -0.018744708 -0.027790026 -0.012876259 -0.015567839 -390.34892 0 1023300 -390.34892 -390.34892 -0.00010723643 0.00041875209 -0.00013583515 -0.00060462624 -390.34892 0 1023400 -390.34892 -390.34892 -4.8984154e-05 -0.00028140206 -2.7315543e-05 0.00016176514 -390.34892 0 1023500 -390.34892 -390.34892 -5.8825566e-05 -3.9150917e-05 -7.8151301e-05 -5.917448e-05 -390.34892 0 1023578 -390.34892 -390.34892 -5.9606442e-07 -5.2669567e-07 -5.4316014e-07 -7.1833745e-07 -390.34892 0 Loop time of 1.20199 on 1 procs for 1087 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.346522187 -390.348921755 -390.348921755 Force two-norm initial, final = 0.574586 1.66169e-09 Force max component initial, final = 0.548478 8.55963e-10 Final line search alpha, max atom move = 1 8.55963e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 88.33 Neigh | 0.025462 | 0.025462 | 0.025462 | 0.0 | 2.12 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 2.33 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.10 Other | | 0.08542 | | | 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: 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 = 62 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 : 1023578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023578 -390.40683 -390.40683 -93.033816 63.414347 -12.92706 -329.58874 -390.40683 0 1023600 -390.40808 -390.40808 68.686082 95.211351 20.567834 90.279059 -390.40808 0 1023700 -390.40819 -390.40819 0.22637725 1.0064491 -0.24296398 -0.084353335 -390.40819 0 1023800 -390.40819 -390.40819 -0.27931656 -0.42416749 -0.18976453 -0.22401765 -390.40819 0 1023900 -390.40819 -390.40819 -0.003133296 0.0036708908 -0.0073156433 -0.0057551355 -390.40819 0 1023935 -390.40819 -390.40819 -0.0017860925 0.0061501283 -0.0040985318 -0.007409874 -390.40819 0 Loop time of 0.403993 on 1 procs for 357 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406827654 -390.408193592 -390.408193592 Force two-norm initial, final = 0.415038 1.28365e-05 Force max component initial, final = 0.392608 8.82812e-06 Final line search alpha, max atom move = 1 8.82812e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33833 | 0.33833 | 0.33833 | 0.0 | 83.75 Neigh | 0.016374 | 0.016374 | 0.016374 | 0.0 | 4.05 Comm | 0.0093746 | 0.0093746 | 0.0093746 | 0.0 | 2.32 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.10 Other | | 0.03942 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 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 = 42 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 : 1023935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023935 -390.45688 -390.45688 -112.48103 47.720185 -34.631812 -350.53147 -390.45688 0 1024000 -390.4588 -390.4588 -33.069687 -30.330218 -43.399144 -25.479699 -390.4588 0 1024100 -390.45883 -390.45883 -1.2461806 -1.4938677 -0.48457217 -1.7601021 -390.45883 0 1024200 -390.45884 -390.45884 -0.2989057 -0.67279775 -0.24928374 0.025364391 -390.45884 0 1024300 -390.45884 -390.45884 -0.014661127 -0.015411529 -0.016089988 -0.012481863 -390.45884 0 1024400 -390.45884 -390.45884 -0.00036557299 -0.00068730664 4.906581e-05 -0.00045847813 -390.45884 0 1024500 -390.45884 -390.45884 -8.7222325e-05 -6.5178397e-05 -0.00011122682 -8.5261762e-05 -390.45884 0 1024600 -390.45884 -390.45884 -3.3580489e-07 -6.3913541e-07 -3.5014959e-07 -1.8129672e-08 -390.45884 0 1024683 -390.45884 -390.45884 -3.1095841e-08 -4.8345157e-08 -1.3004512e-08 -3.1937854e-08 -390.45884 0 Loop time of 1.74799 on 1 procs for 748 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.456878206 -390.45883597 -390.45883597 Force two-norm initial, final = 0.440304 7.63682e-11 Force max component initial, final = 0.417503 5.75613e-11 Final line search alpha, max atom move = 1 5.75613e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5445 | 1.5445 | 1.5445 | 0.0 | 88.36 Neigh | 0.086596 | 0.086596 | 0.086596 | 0.0 | 4.95 Comm | 0.024474 | 0.024474 | 0.024474 | 0.0 | 1.40 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.09128 | | | 5.22 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: 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 = 76 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 : 1024683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024683 -390.50499 -390.50499 -277.69403 -112.69057 -117.64434 -602.74717 -390.50499 0 1024700 -390.51241 -390.51241 19.148189 13.655488 33.306746 10.482332 -390.51241 0 1024800 -390.51433 -390.51433 1.3862225 -0.82417099 3.391254 1.5915844 -390.51433 0 1024900 -390.51437 -390.51437 -5.992287 -9.1422403 -5.6365833 -3.1980372 -390.51437 0 1025000 -390.51437 -390.51437 -0.50765519 -0.68610804 -1.5295788 0.69272122 -390.51437 0 1025100 -390.51437 -390.51437 -0.073432283 -0.1060381 -0.068236935 -0.046021811 -390.51437 0 1025200 -390.51437 -390.51437 0.01809294 0.033320699 0.03326978 -0.012311659 -390.51437 0 1025300 -390.51437 -390.51437 -0.0025225871 -0.0030730476 -0.0027445592 -0.0017501544 -390.51437 0 1025400 -390.51437 -390.51437 -9.6858904e-06 -3.1321277e-05 1.0939389e-05 -8.6757837e-06 -390.51437 0 1025500 -390.51437 -390.51437 -5.6697667e-10 -1.1799199e-07 1.4059426e-07 -2.4303194e-08 -390.51437 0 1025600 -390.51437 -390.51437 1.2082841e-08 1.6089402e-08 1.8129025e-10 1.997783e-08 -390.51437 0 1025628 -390.51437 -390.51437 -7.4127279e-10 3.2954219e-09 -3.2259133e-09 -2.2933269e-09 -390.51437 0 Loop time of 1.7173 on 1 procs for 945 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504993796 -390.514367512 -390.514367512 Force two-norm initial, final = 0.771682 9.3484e-12 Force max component initial, final = 0.717758 3.92076e-12 Final line search alpha, max atom move = 1 3.92076e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4552 | 1.4552 | 1.4552 | 0.0 | 84.74 Neigh | 0.068907 | 0.068907 | 0.068907 | 0.0 | 4.01 Comm | 0.057595 | 0.057595 | 0.057595 | 0.0 | 3.35 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.07 Other | | 0.1342 | | | 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: 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 = 80 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 : 1025628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025628 -390.57987 -390.57987 -395.40715 -189.38247 -174.90009 -821.9389 -390.57987 0 1025700 -390.59309 -390.59309 -5.7268143 -4.9500227 -6.6055099 -5.6249103 -390.59309 0 1025800 -390.59362 -390.59362 -2.9116591 3.6028516 -6.981775 -5.3560539 -390.59362 0 1025900 -390.59362 -390.59362 0.20217111 -0.2386768 -0.066652489 0.91184261 -390.59362 0 1026000 -390.59362 -390.59362 0.24290565 0.39180573 0.17162559 0.16528563 -390.59362 0 1026100 -390.59362 -390.59362 0.024587525 0.021314919 0.029393114 0.023054543 -390.59362 0 1026200 -390.59362 -390.59362 0.0013961013 0.0035589242 -0.0037062304 0.00433561 -390.59362 0 1026300 -390.59362 -390.59362 2.7798544e-05 3.9347943e-05 7.7494333e-06 3.6298254e-05 -390.59362 0 1026400 -390.59362 -390.59362 -1.3917942e-08 -5.0628101e-07 -7.6894432e-07 1.2334715e-06 -390.59362 0 1026500 -390.59362 -390.59362 -5.7166597e-09 -1.6989042e-09 -1.0198213e-08 -5.2528621e-09 -390.59362 0 1026600 -390.59362 -390.59362 6.1285439e-10 2.3078381e-09 -2.3632076e-09 1.8939327e-09 -390.59362 0 1026610 -390.59362 -390.59362 1.4256527e-09 2.3695909e-09 -4.4833922e-10 2.3557065e-09 -390.59362 0 Loop time of 1.54934 on 1 procs for 982 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.579867869 -390.593619894 -390.593619894 Force two-norm initial, final = 1.06157 4.49509e-12 Force max component initial, final = 0.978019 2.81674e-12 Final line search alpha, max atom move = 1 2.81674e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3384 | 1.3384 | 1.3384 | 0.0 | 86.39 Neigh | 0.081577 | 0.081577 | 0.081577 | 0.0 | 5.27 Comm | 0.030697 | 0.030697 | 0.030697 | 0.0 | 1.98 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.08 Other | | 0.09724 | | | 6.28 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 66 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 : 1026610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026610 -390.66786 -390.66786 -292.6167 -148.3532 -103.32139 -626.17551 -390.66786 0 1026700 -390.67298 -390.67298 0.29071571 -2.4369856 0.70550704 2.6036257 -390.67298 0 1026800 -390.67308 -390.67308 0.38690499 0.0033101228 0.86785619 0.28954867 -390.67308 0 1026900 -390.67308 -390.67308 -0.33231687 -0.15310623 -0.30994723 -0.53389715 -390.67308 0 1027000 -390.67308 -390.67308 -0.20842012 -0.11551778 -0.46275214 -0.046990429 -390.67308 0 1027100 -390.67308 -390.67308 0.016175346 0.069730543 -0.05078507 0.029580565 -390.67308 0 1027200 -390.67308 -390.67308 0.0014117237 0.0029797386 0.0022325785 -0.00097714593 -390.67308 0 1027300 -390.67308 -390.67308 0.00017818984 0.00032875995 0.00035319154 -0.00014738196 -390.67308 0 1027400 -390.67308 -390.67308 -9.5539321e-09 -2.4293297e-07 -2.5873698e-07 4.7300815e-07 -390.67308 0 1027446 -390.67308 -390.67308 -3.7726391e-08 -6.0205209e-08 -4.2281068e-08 -1.0692896e-08 -390.67308 0 Loop time of 2.02526 on 1 procs for 836 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.667864996 -390.673083672 -390.673083672 Force two-norm initial, final = 0.799903 8.9531e-11 Force max component initial, final = 0.744494 7.15411e-11 Final line search alpha, max atom move = 1 7.15411e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6225 | 1.6225 | 1.6225 | 0.0 | 80.12 Neigh | 0.14854 | 0.14854 | 0.14854 | 0.0 | 7.33 Comm | 0.071343 | 0.071343 | 0.071343 | 0.0 | 3.52 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.05 Other | | 0.1816 | | | 8.97 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027446 -390.73033 -390.73033 -216.94775 -169.16205 -54.456144 -427.22506 -390.73033 0 1027500 -390.73211 -390.73211 5.5147313 2.3991023 -10.660046 24.805137 -390.73211 0 1027600 -390.73224 -390.73224 2.525689 -5.9808803 -3.6887819 17.246729 -390.73224 0 1027700 -390.73224 -390.73224 -1.5835836 -0.34346163 -1.4449063 -2.9623828 -390.73224 0 1027800 -390.73225 -390.73225 -0.67279304 -0.26800986 1.3347308 -3.0851 -390.73225 0 1027900 -390.73225 -390.73225 0.090053847 0.22179489 0.42871885 -0.3803522 -390.73225 0 1028000 -390.73225 -390.73225 0.079124545 0.07865073 0.074295098 0.084427807 -390.73225 0 1028100 -390.73225 -390.73225 0.091449635 0.058424508 0.077094455 0.13882994 -390.73225 0 1028200 -390.73225 -390.73225 -0.010523716 -0.011328957 -0.015429296 -0.0048128938 -390.73225 0 1028300 -390.73225 -390.73225 -0.00044455926 -9.3605926e-05 -2.6299869e-06 -0.0012374419 -390.73225 0 1028400 -390.73225 -390.73225 9.9669897e-05 0.00043870418 0.00036153007 -0.00050122456 -390.73225 0 1028500 -390.73225 -390.73225 -8.6796123e-07 -4.9218586e-06 -1.5068675e-05 1.738665e-05 -390.73225 0 1028600 -390.73225 -390.73225 -2.3404422e-08 -3.7399814e-08 -1.0960193e-08 -2.1853258e-08 -390.73225 0 1028662 -390.73225 -390.73225 -5.127659e-09 -5.0897232e-10 -7.7218901e-09 -7.1521147e-09 -390.73225 0 Loop time of 2.37563 on 1 procs for 1216 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.730329887 -390.732245772 -390.732245772 Force two-norm initial, final = 0.563153 1.41377e-11 Force max component initial, final = 0.507745 9.17358e-12 Final line search alpha, max atom move = 1 9.17358e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7781 | 1.7781 | 1.7781 | 0.0 | 74.85 Neigh | 0.24945 | 0.24945 | 0.24945 | 0.0 | 10.50 Comm | 0.10774 | 0.10774 | 0.10774 | 0.0 | 4.54 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0015318 | 0.0015318 | 0.0015318 | 0.0 | 0.06 Other | | 0.2386 | | | 10.04 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: 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 = 244 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028662 -390.76449 -390.76449 -137.961 -148.40077 -15.497761 -249.98446 -390.76449 0 1028700 -390.76498 -390.76498 -3.9644327 -5.9853824 -4.8536021 -1.0543137 -390.76498 0 1028800 -390.76502 -390.76502 -1.7193532 -0.13819759 -0.90579717 -4.1140648 -390.76502 0 1028900 -390.76502 -390.76502 -0.86872029 -0.63520811 -0.30092992 -1.6700228 -390.76502 0 1029000 -390.76503 -390.76503 -0.44658351 -1.6131637 0.47294532 -0.19953215 -390.76503 0 1029100 -390.76503 -390.76503 0.37180488 0.27330335 0.65784064 0.18427065 -390.76503 0 1029200 -390.76503 -390.76503 0.32594144 0.55645924 0.12088257 0.30048251 -390.76503 0 1029300 -390.76503 -390.76503 0.13340828 0.11989416 0.26231067 0.01802003 -390.76503 0 1029400 -390.76503 -390.76503 0.0029285059 0.0011070426 0.0042196384 0.0034588366 -390.76503 0 1029500 -390.76503 -390.76503 3.2300596e-05 3.9873448e-05 1.5533749e-05 4.1494589e-05 -390.76503 0 1029537 -390.76503 -390.76503 -1.0528266e-06 2.623139e-06 -7.1758215e-06 1.3942027e-06 -390.76503 0 Loop time of 1.42999 on 1 procs for 875 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.764492214 -390.765027026 -390.765027026 Force two-norm initial, final = 0.350884 1.40868e-08 Force max component initial, final = 0.297018 8.52331e-09 Final line search alpha, max atom move = 1 8.52331e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 85.88 Neigh | 0.066603 | 0.066603 | 0.066603 | 0.0 | 4.66 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 1.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.07 Other | | 0.1079 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 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 : 1029537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029537 -390.77323 -390.77323 -37.288544 -71.442439 24.13103 -64.554222 -390.77323 0 1029600 -390.77326 -390.77326 -1.8055606 4.1361002 -5.4521427 -4.1006393 -390.77326 0 1029700 -390.77326 -390.77326 0.0098450094 0.01318027 0.029468754 -0.013113996 -390.77326 0 1029800 -390.77326 -390.77326 -0.081955732 -0.14693603 0.013183526 -0.11211469 -390.77326 0 1029900 -390.77326 -390.77326 0.0075952022 0.037379282 -0.018338383 0.0037447078 -390.77326 0 1030000 -390.77326 -390.77326 -1.9015681e-05 -9.4689468e-06 -6.3848688e-05 1.6270592e-05 -390.77326 0 1030100 -390.77326 -390.77326 -7.5109499e-06 -1.2743494e-05 -8.9486877e-06 -8.4066769e-07 -390.77326 0 1030200 -390.77326 -390.77326 -1.2294361e-08 -1.2240905e-07 1.4124763e-07 -5.5721663e-08 -390.77326 0 1030300 -390.77326 -390.77326 -9.0272697e-09 -1.7589179e-09 -3.7828571e-08 1.250568e-08 -390.77326 0 1030359 -390.77326 -390.77326 2.214133e-09 6.014569e-10 3.9619444e-09 2.0789979e-09 -390.77326 0 Loop time of 1.58839 on 1 procs for 822 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.773226236 -390.773260607 -390.773260607 Force two-norm initial, final = 0.118633 5.53508e-12 Force max component initial, final = 0.0848689 4.70592e-12 Final line search alpha, max atom move = 1 4.70592e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 90.24 Neigh | 0.0061526 | 0.0061526 | 0.0061526 | 0.0 | 0.39 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 1.30 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.06 Other | | 0.127 | | | 8.00 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1030359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030359 -390.75934 -390.75934 60.799059 7.6404256 66.559087 108.19766 -390.75934 0 1030400 -390.75942 -390.75942 -0.64243301 5.6731807 1.9250089 -9.5254887 -390.75942 0 1030500 -390.75942 -390.75942 1.0959219 2.321612 -0.044690711 1.0108443 -390.75942 0 1030600 -390.75942 -390.75942 0.65116962 1.538733 -0.58482369 0.99959957 -390.75942 0 1030700 -390.75942 -390.75942 0.64309585 1.4642571 0.34530568 0.11972481 -390.75942 0 1030800 -390.75943 -390.75943 0.028645547 -0.018394137 0.071509762 0.032821018 -390.75943 0 1030900 -390.75943 -390.75943 0.16906192 0.20160437 0.22575635 0.079825025 -390.75943 0 1031000 -390.75943 -390.75943 0.028501755 0.033451925 0.022580126 0.029473212 -390.75943 0 1031100 -390.75943 -390.75943 0.03481764 0.033277906 0.039492203 0.031682811 -390.75943 0 1031200 -390.75943 -390.75943 -0.00096756571 -0.00082083345 -0.00012907545 -0.0019527882 -390.75943 0 1031300 -390.75943 -390.75943 0.00015190545 -3.0098151e-05 0.00014335673 0.00034245777 -390.75943 0 1031400 -390.75943 -390.75943 -8.0453591e-06 -1.782342e-07 -9.9037665e-06 -1.4054076e-05 -390.75943 0 1031500 -390.75943 -390.75943 8.2476911e-08 1.8935105e-07 -3.5815575e-08 9.3895259e-08 -390.75943 0 1031560 -390.75943 -390.75943 -1.0379361e-08 -1.5775591e-08 -6.1533683e-09 -9.2091235e-09 -390.75943 0 Loop time of 2.00356 on 1 procs for 1201 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.759343549 -390.759425302 -390.759425302 Force two-norm initial, final = 0.152562 2.40225e-11 Force max component initial, final = 0.128526 1.8742e-11 Final line search alpha, max atom move = 1 1.8742e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8049 | 1.8049 | 1.8049 | 0.0 | 90.08 Neigh | 0.025458 | 0.025458 | 0.025458 | 0.0 | 1.27 Comm | 0.028124 | 0.028124 | 0.028124 | 0.0 | 1.40 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.06 Other | | 0.1437 | | | 7.17 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1031560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031560 -390.72719 -390.72719 138.4708 52.25975 104.63758 258.51506 -390.72719 0 1031600 -390.72761 -390.72761 -2.3249008 0.84060902 -5.4326733 -2.382638 -390.72761 0 1031700 -390.72768 -390.72768 -2.3465249 -3.9188382 -0.3068856 -2.8138508 -390.72768 0 1031800 -390.72768 -390.72768 -0.44294296 0.087660878 -0.7803683 -0.63612145 -390.72768 0 1031900 -390.72768 -390.72768 -0.17308593 -0.35592939 -0.21616181 0.052833412 -390.72768 0 1032000 -390.72768 -390.72768 -0.14808633 -0.20423604 -0.035558413 -0.20446452 -390.72768 0 1032100 -390.72768 -390.72768 -0.0042048009 0.0076896323 -0.01632121 -0.0039828245 -390.72768 0 1032200 -390.72768 -390.72768 -0.00024423778 -0.00030219625 -0.00020695109 -0.00022356599 -390.72768 0 1032300 -390.72768 -390.72768 2.1910979e-05 1.5045944e-05 1.8708866e-05 3.1978127e-05 -390.72768 0 1032337 -390.72768 -390.72768 1.9968096e-06 2.1387124e-06 1.8893638e-06 1.9623526e-06 -390.72768 0 Loop time of 0.904287 on 1 procs for 777 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.727188086 -390.727679169 -390.727679169 Force two-norm initial, final = 0.341059 6.54332e-09 Force max component initial, final = 0.307108 2.54132e-09 Final line search alpha, max atom move = 1 2.54132e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79585 | 0.79585 | 0.79585 | 0.0 | 88.01 Neigh | 0.014949 | 0.014949 | 0.014949 | 0.0 | 1.65 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 2.09 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.0737 | | | 8.15 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1032337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032337 -390.68417 -390.68417 191.9218 76.26002 118.80885 380.69654 -390.68417 0 1032400 -390.68539 -390.68539 7.6513778 13.708766 0.12966433 9.115703 -390.68539 0 1032500 -390.68547 -390.68547 -1.2762297 -1.5459611 -1.8144936 -0.46823439 -390.68547 0 1032600 -390.68547 -390.68547 -0.10930624 0.21006886 0.0502021 -0.58818969 -390.68547 0 1032700 -390.68547 -390.68547 -0.26766886 -0.32781571 -0.20315278 -0.27203808 -390.68547 0 1032800 -390.68547 -390.68547 -0.032342083 -0.10301976 -0.032056335 0.038049849 -390.68547 0 1032900 -390.68547 -390.68547 -0.02368982 -0.023489445 -0.021074843 -0.026505172 -390.68547 0 1032906 -390.68547 -390.68547 -0.0092145723 -0.014713246 -0.0066536903 -0.0062767809 -390.68547 0 Loop time of 1.15446 on 1 procs for 569 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.684174611 -390.685467313 -390.685467313 Force two-norm initial, final = 0.490387 2.18349e-05 Force max component initial, final = 0.452336 1.74872e-05 Final line search alpha, max atom move = 1 1.74872e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 89.02 Neigh | 0.056319 | 0.056319 | 0.056319 | 0.0 | 4.88 Comm | 0.015295 | 0.015295 | 0.015295 | 0.0 | 1.32 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.05441 | | | 4.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1032906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032906 -390.64234 -390.64234 214.64464 95.954564 97.501695 450.47767 -390.64234 0 1033000 -390.64447 -390.64447 -1.778813 -0.792103 -2.7079432 -1.8363928 -390.64447 0 1033100 -390.64452 -390.64452 -0.20839836 -0.10325104 -0.26203033 -0.25991371 -390.64452 0 1033200 -390.64452 -390.64452 -1.3761562 -1.1284524 -0.64799884 -2.3520174 -390.64452 0 1033300 -390.64452 -390.64452 -0.0082030445 -0.0090312164 -0.0077416797 -0.0078362375 -390.64452 0 1033400 -390.64452 -390.64452 -0.0097208213 -0.010901797 -0.0021052647 -0.016155402 -390.64452 0 1033500 -390.64452 -390.64452 -0.00022571405 -0.00027620575 -0.00017458482 -0.00022635158 -390.64452 0 1033600 -390.64452 -390.64452 -5.5761561e-06 -2.8963392e-05 2.5979518e-05 -1.3744595e-05 -390.64452 0 1033700 -390.64452 -390.64452 1.1589987e-08 1.4723703e-08 7.6037804e-09 1.2442476e-08 -390.64452 0 1033768 -390.64452 -390.64452 -2.1502694e-10 2.7540035e-10 5.9755621e-09 -6.8960433e-09 -390.64452 0 Loop time of 1.22912 on 1 procs for 862 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.642344593 -390.644524271 -390.644524271 Force two-norm initial, final = 0.571329 2.77863e-11 Force max component initial, final = 0.535389 8.19491e-12 Final line search alpha, max atom move = 1 8.19491e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 86.31 Neigh | 0.031798 | 0.031798 | 0.031798 | 0.0 | 2.59 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 1.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.08 Other | | 0.1122 | | | 9.13 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 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 : 1033768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033768 -390.61166 -390.61166 123.21346 5.0389466 64.691329 299.91009 -390.61166 0 1033800 -390.61233 -390.61233 -4.4458773 -0.84801272 -8.0729164 -4.4167029 -390.61233 0 1033900 -390.61243 -390.61243 -1.1650886 1.5635076 -2.0084268 -3.0503467 -390.61243 0 1034000 -390.61243 -390.61243 0.41129311 0.43020319 0.88639247 -0.082716331 -390.61243 0 1034100 -390.61243 -390.61243 0.28298653 0.17361666 0.10041993 0.57492301 -390.61243 0 1034200 -390.61243 -390.61243 0.065941395 0.080717483 0.049656203 0.0674505 -390.61243 0 1034300 -390.61243 -390.61243 -0.00089728782 0.00062266193 -0.0028624452 -0.00045208019 -390.61243 0 1034333 -390.61243 -390.61243 0.0015109571 0.00080017145 0.0047542232 -0.0010215233 -390.61243 0 Loop time of 0.843423 on 1 procs for 565 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.611659919 -390.612434262 -390.612434262 Force two-norm initial, final = 0.371512 1.8e-05 Force max component initial, final = 0.356559 5.65344e-06 Final line search alpha, max atom move = 1 5.65344e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71268 | 0.71268 | 0.71268 | 0.0 | 84.50 Neigh | 0.031833 | 0.031833 | 0.031833 | 0.0 | 3.77 Comm | 0.016939 | 0.016939 | 0.016939 | 0.0 | 2.01 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.08 Other | | 0.08116 | | | 9.62 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1034333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034333 -390.58373 -390.58373 -57.843083 -211.86308 36.68944 1.6443905 -390.58373 0 1034400 -390.58383 -390.58383 -0.20361692 -0.20958407 -0.23477759 -0.16648912 -390.58383 0 1034500 -390.58383 -390.58383 -0.0031010528 -0.0039285433 -0.0051195472 -0.00025506788 -390.58383 0 1034600 -390.58383 -390.58383 -4.5559838e-05 -0.0001055536 -0.00022736527 0.00019623936 -390.58383 0 1034700 -390.58383 -390.58383 0.00056272935 0.00077871455 0.00036836023 0.00054111326 -390.58383 0 1034800 -390.58383 -390.58383 -1.10512e-07 4.0309133e-07 -4.5119456e-08 -6.8950787e-07 -390.58383 0 1034900 -390.58383 -390.58383 -7.2904909e-09 -1.5543133e-08 -1.7069045e-09 -4.6214349e-09 -390.58383 0 1035000 -390.58383 -390.58383 5.2354848e-10 9.5204353e-10 5.1546483e-10 1.0313706e-10 -390.58383 0 1035025 -390.58383 -390.58383 3.0215303e-10 9.763457e-10 -1.070484e-10 3.7161776e-11 -390.58383 0 Loop time of 1.11027 on 1 procs for 692 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.583730161 -390.583827319 -390.583827319 Force two-norm initial, final = 0.257414 1.42275e-12 Force max component initial, final = 0.251924 1.1612e-12 Final line search alpha, max atom move = 1 1.1612e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99746 | 0.99746 | 0.99746 | 0.0 | 89.84 Neigh | 0.0046 | 0.0046 | 0.0046 | 0.0 | 0.41 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 3.02 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.0738 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1035025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035025 -390.55623 -390.55623 -98.670655 -245.57862 17.642191 -68.075539 -390.55623 0 1035100 -390.55644 -390.55644 -1.8646511 -0.57168974 -2.0301077 -2.992156 -390.55644 0 1035200 -390.55644 -390.55644 -1.877777 -3.1790399 -1.1029639 -1.3513273 -390.55644 0 1035300 -390.55644 -390.55644 -1.0795048 -1.8919008 -0.92394923 -0.42266436 -390.55644 0 1035400 -390.55645 -390.55645 -0.080321849 -0.091523132 -0.074597352 -0.074845062 -390.55645 0 1035500 -390.55645 -390.55645 -0.029821673 -0.039760257 -0.013800236 -0.035904528 -390.55645 0 1035600 -390.55645 -390.55645 -0.00041010069 -0.00055651861 -0.0003342861 -0.00033949737 -390.55645 0 1035700 -390.55645 -390.55645 -3.3740486e-08 -1.0889839e-08 -8.0989262e-08 -9.3423571e-09 -390.55645 0 1035800 -390.55645 -390.55645 -8.033169e-08 6.3322533e-08 -2.7024048e-07 -3.4077127e-08 -390.55645 0 1035890 -390.55645 -390.55645 1.3226357e-09 1.8809019e-09 1.5079425e-09 5.7906274e-10 -390.55645 0 Loop time of 1.16164 on 1 procs for 865 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556231932 -390.556445823 -390.556445823 Force two-norm initial, final = 0.307278 6.20038e-12 Force max component initial, final = 0.291993 2.23679e-12 Final line search alpha, max atom move = 1 2.23679e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 87.35 Neigh | 0.0055542 | 0.0055542 | 0.0055542 | 0.0 | 0.48 Comm | 0.04119 | 0.04119 | 0.04119 | 0.0 | 3.55 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.09 Other | | 0.09904 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1035890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035890 -390.53079 -390.53079 -43.540388 -135.99595 12.038578 -6.6637961 -390.53079 0 1035900 -390.53083 -390.53083 3.2141448 3.238674 4.1536142 2.2501463 -390.53083 0 1036000 -390.53083 -390.53083 -0.03451901 -0.055697 0.17684241 -0.22470244 -390.53083 0 1036100 -390.53083 -390.53083 0.017877419 0.034686054 0.061787138 -0.042840935 -390.53083 0 1036200 -390.53083 -390.53083 0.0036634075 0.013057473 -0.0092479055 0.0071806552 -390.53083 0 1036300 -390.53083 -390.53083 0.00010205482 -3.6497498e-05 -0.00039564659 0.00073830854 -390.53083 0 1036400 -390.53083 -390.53083 -2.8089105e-05 -3.0512986e-05 -3.3471054e-05 -2.0283275e-05 -390.53083 0 1036500 -390.53083 -390.53083 -3.0264351e-08 2.2232157e-08 -2.4462571e-07 1.316005e-07 -390.53083 0 1036600 -390.53083 -390.53083 2.2609053e-08 -1.0409409e-07 7.1136088e-08 1.0078516e-07 -390.53083 0 1036700 -390.53083 -390.53083 1.1212665e-08 2.4609243e-09 1.6328411e-08 1.4848661e-08 -390.53083 0 1036800 -390.53083 -390.53083 -2.4599253e-09 -3.9171544e-09 -1.7991151e-09 -1.6635064e-09 -390.53083 0 1036808 -390.53083 -390.53083 -1.2757423e-09 -4.9990401e-10 -1.3655449e-09 -1.961778e-09 -390.53083 0 Loop time of 1.56578 on 1 procs for 918 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530789386 -390.530828278 -390.530828278 Force two-norm initial, final = 0.16362 5.02737e-12 Force max component initial, final = 0.161678 2.33202e-12 Final line search alpha, max atom move = 1 2.33202e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 90.39 Neigh | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.16 Comm | 0.025829 | 0.025829 | 0.025829 | 0.0 | 1.65 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.07 Other | | 0.1209 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1036808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036808 -390.50815 -390.50815 55.240465 43.245341 13.664417 108.81164 -390.50815 0 1036900 -390.50825 -390.50825 -3.6067225 -0.52178484 -7.7878864 -2.5104962 -390.50825 0 1037000 -390.50825 -390.50825 -0.58846134 -0.70521847 -1.0059745 -0.054191062 -390.50825 0 1037100 -390.50825 -390.50825 -0.41366432 -0.44356085 0.031341052 -0.82877315 -390.50825 0 1037200 -390.50825 -390.50825 -0.58040588 -0.7593628 -0.092735131 -0.88911971 -390.50825 0 1037300 -390.50825 -390.50825 -0.11390833 -0.13310197 -0.0623781 -0.14624491 -390.50825 0 1037400 -390.50825 -390.50825 -0.073899795 -0.056671304 -0.064195595 -0.10083249 -390.50825 0 1037500 -390.50825 -390.50825 -0.073272571 -0.094072739 0.022834968 -0.14857994 -390.50825 0 1037600 -390.50825 -390.50825 -0.059488813 -0.052257412 -0.043185694 -0.083023332 -390.50825 0 1037700 -390.50825 -390.50825 -0.0005175043 -0.00029726381 -0.0011278322 -0.00012741693 -390.50825 0 1037800 -390.50825 -390.50825 2.2175176e-07 -5.4117321e-06 2.4190201e-06 3.6579673e-06 -390.50825 0 1037900 -390.50825 -390.50825 -7.0106396e-08 -1.3540833e-07 -5.6640232e-08 -1.8270627e-08 -390.50825 0 1037912 -390.50825 -390.50825 -4.9089043e-08 -4.8122864e-08 -4.458548e-08 -5.4558784e-08 -390.50825 0 Loop time of 2.0773 on 1 procs for 1104 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508154056 -390.508251573 -390.508251573 Force two-norm initial, final = 0.142588 1.18378e-10 Force max component initial, final = 0.129353 6.48579e-11 Final line search alpha, max atom move = 1 6.48579e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 85.78 Neigh | 0.013635 | 0.013635 | 0.013635 | 0.0 | 0.66 Comm | 0.045274 | 0.045274 | 0.045274 | 0.0 | 2.18 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.017488 | 0.017488 | 0.017488 | 0.0 | 0.84 Other | | 0.2188 | | | 10.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1037912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037912 -390.49063 -390.49063 134.24293 195.90647 9.901017 196.9213 -390.49063 0 1038000 -390.49107 -390.49107 3.1858495 2.3995527 9.8209365 -2.6629406 -390.49107 0 1038100 -390.49107 -390.49107 0.084738393 0.21524128 0.0076033004 0.031370602 -390.49107 0 1038200 -390.49107 -390.49107 0.25916622 0.28739731 0.14129066 0.3488107 -390.49107 0 1038300 -390.49107 -390.49107 0.007438966 -0.011356137 0.01406477 0.019608265 -390.49107 0 1038400 -390.49107 -390.49107 0.00013992458 0.00016875424 0.00011719777 0.00013382172 -390.49107 0 1038500 -390.49107 -390.49107 1.9279068e-07 2.1247038e-07 8.2395715e-08 2.8350595e-07 -390.49107 0 1038507 -390.49107 -390.49107 -3.3207527e-07 -2.5113931e-07 -6.0000797e-07 -1.4507854e-07 -390.49107 0 Loop time of 0.842033 on 1 procs for 595 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490630108 -390.491073646 -390.491073646 Force two-norm initial, final = 0.335309 7.93627e-10 Force max component initial, final = 0.234114 7.13583e-10 Final line search alpha, max atom move = 1 7.13583e-10 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72209 | 0.72209 | 0.72209 | 0.0 | 85.76 Neigh | 0.022997 | 0.022997 | 0.022997 | 0.0 | 2.73 Comm | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.13 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.07813 | | | 9.28 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 1038507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038507 -390.48125 -390.48125 131.10821 227.61238 -9.4616802 175.17392 -390.48125 0 1038600 -390.48163 -390.48163 1.236297 1.7531624 0.4321561 1.5235723 -390.48163 0 1038700 -390.48164 -390.48164 -0.25710434 -0.17539263 -0.33856967 -0.25735072 -390.48164 0 1038800 -390.48164 -390.48164 -0.046361366 -0.026164791 -0.058574782 -0.054344525 -390.48164 0 1038900 -390.48164 -390.48164 -0.0049982109 -0.02641199 -0.032829961 0.044247318 -390.48164 0 1039000 -390.48164 -390.48164 -0.0023018928 0.0060653321 -0.0030319293 -0.0099390813 -390.48164 0 1039100 -390.48164 -390.48164 -0.0029437541 -0.0078532282 -0.0063509663 0.0053729322 -390.48164 0 1039200 -390.48164 -390.48164 -0.0047546365 -0.029073602 0.002523064 0.012286629 -390.48164 0 1039300 -390.48164 -390.48164 -0.00012242812 1.8256643e-05 0.00050651641 -0.00089205742 -390.48164 0 1039400 -390.48164 -390.48164 -0.00012816616 -7.8922357e-05 -0.00016674236 -0.00013883377 -390.48164 0 1039500 -390.48164 -390.48164 -7.6694986e-06 -7.1543945e-06 -8.4826529e-06 -7.3714485e-06 -390.48164 0 1039554 -390.48164 -390.48164 -2.0642857e-07 -1.0842925e-06 3.5912804e-07 1.0587877e-07 -390.48164 0 Loop time of 1.65608 on 1 procs for 1047 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481248286 -390.481635394 -390.481635394 Force two-norm initial, final = 0.344918 2.62748e-09 Force max component initial, final = 0.270655 1.28925e-09 Final line search alpha, max atom move = 1 1.28925e-09 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 89.11 Neigh | 0.022103 | 0.022103 | 0.022103 | 0.0 | 1.33 Comm | 0.044367 | 0.044367 | 0.044367 | 0.0 | 2.68 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.08 Other | | 0.1124 | | | 6.79 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 44 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 : 1039554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039554 -390.48167 -390.48167 -2.5611443 75.293536 -42.136591 -40.840378 -390.48167 0 1039600 -390.48175 -390.48175 0.63656505 1.312534 4.3532325 -3.7560714 -390.48175 0 1039700 -390.48175 -390.48175 0.98949063 1.0888774 0.76382797 1.1157665 -390.48175 0 1039800 -390.48175 -390.48175 0.52382911 0.58351627 0.56402438 0.42394668 -390.48175 0 1039900 -390.48175 -390.48175 -0.001684183 0.0094383183 0.0011787977 -0.015669665 -390.48175 0 1040000 -390.48175 -390.48175 -0.00027247005 -0.0021342084 -0.00055846706 0.0018752653 -390.48175 0 1040100 -390.48175 -390.48175 -1.4839598e-05 6.4737902e-06 -1.0055752e-05 -4.0936833e-05 -390.48175 0 1040200 -390.48175 -390.48175 -2.1732976e-07 -1.3363718e-07 -1.6255598e-07 -3.5579613e-07 -390.48175 0 1040300 -390.48175 -390.48175 -2.3358169e-08 -1.9739036e-08 3.458993e-08 -8.4925402e-08 -390.48175 0 1040400 -390.48175 -390.48175 -2.255839e-10 -7.3945864e-09 4.038681e-09 2.6791538e-09 -390.48175 0 1040451 -390.48175 -390.48175 1.385062e-08 7.6759102e-09 1.9943468e-08 1.3932482e-08 -390.48175 0 Loop time of 1.56106 on 1 procs for 897 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481668987 -390.48174885 -390.48174885 Force two-norm initial, final = 0.116446 3.09459e-11 Force max component initial, final = 0.0895506 2.37202e-11 Final line search alpha, max atom move = 1 2.37202e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 87.26 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 0.69 Comm | 0.034477 | 0.034477 | 0.034477 | 0.0 | 2.21 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.07 Other | | 0.1523 | | | 9.75 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1040451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040451 -390.49445 -390.49445 -146.98519 -86.441469 -70.607674 -283.90643 -390.49445 0 1040500 -390.49593 -390.49593 -6.5780285 -44.584415 44.284133 -19.433804 -390.49593 0 1040600 -390.49608 -390.49608 -0.3257541 -1.1896925 -0.6174464 0.82987657 -390.49608 0 1040700 -390.49608 -390.49608 0.34202503 0.3321057 0.46488215 0.22908724 -390.49608 0 1040800 -390.49608 -390.49608 0.060657395 0.09724429 -0.01326213 0.097990025 -390.49608 0 1040900 -390.49608 -390.49608 0.00014083631 0.0015145544 -0.001622395 0.00053034958 -390.49608 0 1041000 -390.49608 -390.49608 0.00035152128 0.0003450663 0.00042403943 0.00028545811 -390.49608 0 1041100 -390.49608 -390.49608 6.1007202e-06 1.7696087e-05 1.1605179e-05 -1.0999105e-05 -390.49608 0 1041200 -390.49608 -390.49608 2.5391246e-07 3.7950908e-07 1.3291812e-07 2.4931017e-07 -390.49608 0 1041264 -390.49608 -390.49608 -3.5146381e-09 -3.0698446e-09 -9.2493436e-09 1.775274e-09 -390.49608 0 Loop time of 1.15566 on 1 procs for 813 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494451377 -390.496083382 -390.496083382 Force two-norm initial, final = 0.377222 1.50935e-11 Force max component initial, final = 0.337655 1.09953e-11 Final line search alpha, max atom move = 1 1.09953e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9676 | 0.9676 | 0.9676 | 0.0 | 83.73 Neigh | 0.063741 | 0.063741 | 0.063741 | 0.0 | 5.52 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 3.18 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.08649 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 76 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 : 1041264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041264 -390.51889 -390.51889 -130.5182 -47.841677 -82.150448 -261.56247 -390.51889 0 1041300 -390.51988 -390.51988 6.1344088 -14.770413 29.07735 4.0962895 -390.51988 0 1041400 -390.51998 -390.51998 0.7309137 2.1672955 0.77637663 -0.75093103 -390.51998 0 1041500 -390.51999 -390.51999 -0.7661175 -0.29647838 -0.35104537 -1.6508287 -390.51999 0 1041600 -390.51999 -390.51999 -0.15783129 -0.22455111 -0.12913915 -0.1198036 -390.51999 0 1041700 -390.51999 -390.51999 0.012647318 0.045124844 0.0087700616 -0.015952953 -390.51999 0 1041800 -390.51999 -390.51999 0.0036775245 0.0027669161 0.0029229525 0.0053427047 -390.51999 0 1041900 -390.51999 -390.51999 0.0094062169 0.024522137 0.00035361279 0.0033429009 -390.51999 0 1042000 -390.51999 -390.51999 0.00013650223 0.0008524122 -0.00010470975 -0.00033819574 -390.51999 0 1042100 -390.51999 -390.51999 -0.00019214346 -0.00020774837 -0.0001677922 -0.00020088981 -390.51999 0 1042200 -390.51999 -390.51999 -4.1982042e-07 -4.5943923e-07 -8.2627265e-08 -7.1739476e-07 -390.51999 0 1042300 -390.51999 -390.51999 3.6153934e-09 4.3638224e-09 -2.8983585e-09 9.3807162e-09 -390.51999 0 1042335 -390.51999 -390.51999 -8.0606336e-09 -1.6710654e-08 4.4741668e-09 -1.1945414e-08 -390.51999 0 Loop time of 1.39207 on 1 procs for 1071 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518885647 -390.519985492 -390.519985492 Force two-norm initial, final = 0.342727 2.5155e-11 Force max component initial, final = 0.310983 1.98631e-11 Final line search alpha, max atom move = 1 1.98631e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 84.23 Neigh | 0.038584 | 0.038584 | 0.038584 | 0.0 | 2.77 Comm | 0.029321 | 0.029321 | 0.029321 | 0.0 | 2.11 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.08 Other | | 0.1502 | | | 10.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1042335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042335 -390.54122 -390.54122 -70.653879 13.379896 -77.517645 -147.82389 -390.54122 0 1042400 -390.54151 -390.54151 -8.9484605 6.8219994 -14.808066 -18.859314 -390.54151 0 1042500 -390.54152 -390.54152 -0.15793962 -0.75759692 0.45393092 -0.17015287 -390.54152 0 1042600 -390.54152 -390.54152 -0.20157075 -0.15454748 -0.31026004 -0.13990473 -390.54152 0 1042700 -390.54152 -390.54152 0.0094985851 0.0084658004 0.0011739902 0.018855965 -390.54152 0 1042800 -390.54152 -390.54152 -0.0046778282 -0.0073925105 -0.0042947518 -0.0023462225 -390.54152 0 1042817 -390.54152 -390.54152 -0.00015494283 -0.0006320071 2.1631316e-05 0.00014554729 -390.54152 0 Loop time of 0.72546 on 1 procs for 482 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541218589 -390.54152002 -390.54152002 Force two-norm initial, final = 0.204667 1.30038e-06 Force max component initial, final = 0.175712 7.5109e-07 Final line search alpha, max atom move = 1 7.5109e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58939 | 0.58939 | 0.58939 | 0.0 | 81.24 Neigh | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.30 Comm | 0.076799 | 0.076799 | 0.076799 | 0.0 | 10.59 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.08 Other | | 0.04189 | | | 5.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 37 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 : 1042817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042817 -390.55205 -390.55205 -28.159632 39.03939 -67.21053 -56.307757 -390.55205 0 1042900 -390.55209 -390.55209 -0.078970992 -0.0061193119 -0.50873228 0.27793862 -390.55209 0 1043000 -390.55209 -390.55209 0.0095486135 0.0142439 0.013129839 0.0012721016 -390.55209 0 1043100 -390.55209 -390.55209 0.029104849 0.052766232 0.010158301 0.024390013 -390.55209 0 1043200 -390.55209 -390.55209 -9.713089e-06 -0.00010672144 0.00061536966 -0.00053778748 -390.55209 0 1043300 -390.55209 -390.55209 -3.8660004e-06 9.302109e-08 -3.9235942e-06 -7.767428e-06 -390.55209 0 1043400 -390.55209 -390.55209 -6.6147887e-08 -2.38777e-08 -8.5082509e-08 -8.9483451e-08 -390.55209 0 1043500 -390.55209 -390.55209 9.793282e-09 1.7552929e-08 9.8613493e-09 1.9655678e-09 -390.55209 0 1043600 -390.55209 -390.55209 1.5139232e-09 1.6906764e-09 1.5062558e-09 1.3448374e-09 -390.55209 0 1043651 -390.55209 -390.55209 2.2543747e-09 -5.9403819e-10 4.2891244e-09 3.0680378e-09 -390.55209 0 Loop time of 1.19196 on 1 procs for 834 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552046403 -390.552091586 -390.552091586 Force two-norm initial, final = 0.115397 7.71258e-12 Force max component initial, final = 0.0798809 5.09786e-12 Final line search alpha, max atom move = 1 5.09786e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 84.15 Neigh | 0.051354 | 0.051354 | 0.051354 | 0.0 | 4.31 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 1.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.08 Other | | 0.115 | | | 9.65 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1043651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043651 -390.54658 -390.54658 14.631562 65.518938 -50.414691 28.790438 -390.54658 0 1043700 -390.54659 -390.54659 -4.1396021 -1.2691059 -5.9404718 -5.2092287 -390.54659 0 1043800 -390.5466 -390.5466 -0.0046033503 0.042838151 -0.015138874 -0.041509328 -390.5466 0 1043900 -390.5466 -390.5466 -0.014318161 -0.012151332 -0.016948564 -0.013854587 -390.5466 0 1044000 -390.5466 -390.5466 -5.1910851e-05 -1.4209804e-05 -4.510962e-05 -9.6413128e-05 -390.5466 0 1044100 -390.5466 -390.5466 -6.9098907e-08 1.2776886e-07 -1.8143934e-07 -1.5362624e-07 -390.5466 0 1044200 -390.5466 -390.5466 -3.4543295e-08 -5.6681285e-08 -3.7248281e-08 -9.7003195e-09 -390.5466 0 1044248 -390.5466 -390.5466 1.8591272e-09 1.7881453e-09 1.1594489e-09 2.6297875e-09 -390.5466 0 Loop time of 0.580286 on 1 procs for 597 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 = -390.546578361 -390.54659505 -390.54659505 Force two-norm initial, final = 0.104424 4.97946e-12 Force max component initial, final = 0.0778669 3.12539e-12 Final line search alpha, max atom move = 1 3.12539e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51307 | 0.51307 | 0.51307 | 0.0 | 88.42 Neigh | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.23 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 2.62 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.11 Other | | 0.04993 | | | 8.60 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1044248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044248 -390.52145 -390.52145 71.65816 96.077498 -28.777517 147.6745 -390.52145 0 1044300 -390.52174 -390.52174 16.077237 15.711319 21.029096 11.491295 -390.52174 0 1044400 -390.52175 -390.52175 -0.13219665 -0.15671815 -0.13551561 -0.1043562 -390.52175 0 1044500 -390.52175 -390.52175 0.01746935 -0.03997493 0.061671907 0.030711072 -390.52175 0 1044600 -390.52175 -390.52175 0.00011007513 0.0019559312 -0.0010360343 -0.0005896715 -390.52175 0 1044700 -390.52175 -390.52175 2.2420058e-06 -2.0047294e-06 6.9954218e-06 1.7353249e-06 -390.52175 0 1044800 -390.52175 -390.52175 -2.4157913e-08 -1.1102255e-07 -1.1533647e-07 1.5388529e-07 -390.52175 0 1044889 -390.52175 -390.52175 -5.0627292e-09 -3.2668938e-09 1.5700161e-09 -1.349131e-08 -390.52175 0 Loop time of 0.881344 on 1 procs for 641 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521453216 -390.521752754 -390.521752754 Force two-norm initial, final = 0.217467 1.81114e-11 Force max component initial, final = 0.17551 1.60336e-11 Final line search alpha, max atom move = 1 1.60336e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76018 | 0.76018 | 0.76018 | 0.0 | 86.25 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.26 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 4.24 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.08 Other | | 0.063 | | | 7.15 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 48 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 : 1044889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044889 -390.47412 -390.47412 153.38441 130.56443 3.0389842 326.54982 -390.47412 0 1044900 -390.47529 -390.47529 60.177694 -19.019124 21.442501 178.1097 -390.47529 0 1045000 -390.4757 -390.4757 2.7322871 2.5808579 5.0336791 0.58232437 -390.4757 0 1045100 -390.47573 -390.47573 -0.038494643 -0.067714183 -0.11554331 0.067773565 -390.47573 0 1045200 -390.47573 -390.47573 -0.26933556 -0.41863313 -0.35786972 -0.03150382 -390.47573 0 1045300 -390.47573 -390.47573 0.0076305601 0.0059138723 0.0041974826 0.012780325 -390.47573 0 1045400 -390.47573 -390.47573 0.00020609298 0.015495718 -0.0018909306 -0.012986509 -390.47573 0 1045500 -390.47573 -390.47573 9.8509381e-06 -4.2699057e-05 1.9827551e-05 5.242432e-05 -390.47573 0 1045600 -390.47573 -390.47573 4.1578948e-06 3.3310482e-06 -3.7517088e-07 9.5178072e-06 -390.47573 0 1045700 -390.47573 -390.47573 2.081493e-08 2.8057697e-08 1.1202082e-08 2.3185012e-08 -390.47573 0 1045769 -390.47573 -390.47573 -1.4287742e-09 6.6283459e-10 -3.7773881e-09 -1.1717691e-09 -390.47573 0 Loop time of 1.64568 on 1 procs for 880 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474120317 -390.475732051 -390.475732051 Force two-norm initial, final = 0.43229 7.91916e-12 Force max component initial, final = 0.388148 4.49157e-12 Final line search alpha, max atom move = 1 4.49157e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4565 | 1.4565 | 1.4565 | 0.0 | 88.50 Neigh | 0.041252 | 0.041252 | 0.041252 | 0.0 | 2.51 Comm | 0.040352 | 0.040352 | 0.040352 | 0.0 | 2.45 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.06 Other | | 0.1064 | | | 6.47 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 1045769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045769 -390.41047 -390.41047 226.0795 105.50851 44.311506 528.41849 -390.41047 0 1045800 -390.41517 -390.41517 69.706915 202.30791 13.492014 -6.6791789 -390.41517 0 1045900 -390.4158 -390.4158 3.0414169 9.8699934 0.34841883 -1.0941615 -390.4158 0 1046000 -390.4158 -390.4158 1.3657742 1.8602492 0.47258509 1.7644881 -390.4158 0 1046100 -390.41581 -390.41581 -0.27636902 -1.2923869 0.24983871 0.21344119 -390.41581 0 1046200 -390.41581 -390.41581 0.1668341 0.03061899 0.74328977 -0.27340645 -390.41581 0 1046300 -390.41581 -390.41581 -0.0044871703 0.099942565 0.070259285 -0.18366336 -390.41581 0 1046400 -390.41581 -390.41581 -0.0070937549 -0.07135752 0.022517202 0.027559054 -390.41581 0 1046466 -390.41581 -390.41581 0.017691541 0.033773936 0.014964493 0.004336195 -390.41581 0 Loop time of 1.46173 on 1 procs for 697 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410466115 -390.415805961 -390.415805961 Force two-norm initial, final = 0.668839 5.56269e-05 Force max component initial, final = 0.62827 4.01857e-05 Final line search alpha, max atom move = 1 4.01857e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.261 | 1.261 | 1.261 | 0.0 | 86.27 Neigh | 0.08586 | 0.08586 | 0.08586 | 0.0 | 5.87 Comm | 0.036664 | 0.036664 | 0.036664 | 0.0 | 2.51 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.07718 | | | 5.28 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 88 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 : 1046466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046466 -390.35187 -390.35187 326.15649 120.59927 117.66395 740.20624 -390.35187 0 1046500 -390.36672 -390.36672 -22.13195 -16.643619 -4.9049294 -44.847301 -390.36672 0 1046600 -390.36948 -390.36948 3.8949991 10.355953 -5.4472648 6.7763094 -390.36948 0 1046700 -390.36978 -390.36978 -3.3352916 -4.1615323 -1.1199335 -4.724409 -390.36978 0 1046800 -390.36978 -390.36978 -0.74773035 -1.9382474 -0.68410926 0.37916564 -390.36978 0 1046900 -390.36978 -390.36978 0.26175722 0.6884393 0.12403813 -0.027205772 -390.36978 0 1047000 -390.36978 -390.36978 0.050582772 0.081713593 0.0073014483 0.062733276 -390.36978 0 1047100 -390.36978 -390.36978 0.083359917 0.18837164 0.042228696 0.019479414 -390.36978 0 1047200 -390.36978 -390.36978 0.0092149671 0.067060543 -0.023900562 -0.01551508 -390.36978 0 1047300 -390.36978 -390.36978 0.0057832389 -0.00072007191 0.015492574 0.0025772142 -390.36978 0 1047400 -390.36978 -390.36978 0.0020350623 0.003630794 -4.5392219e-06 0.0024789322 -390.36978 0 1047500 -390.36978 -390.36978 0.00040520783 0.00017216098 0.00053282909 0.00051063343 -390.36978 0 1047600 -390.36978 -390.36978 5.3154602e-07 4.3815376e-06 -2.516048e-06 -2.7085157e-07 -390.36978 0 1047700 -390.36978 -390.36978 4.9613658e-08 1.0190456e-07 -4.3621959e-09 5.1298608e-08 -390.36978 0 1047774 -390.36978 -390.36978 2.1582801e-09 1.5231113e-09 2.4098618e-09 2.5418672e-09 -390.36978 0 Loop time of 2.09046 on 1 procs for 1308 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351871559 -390.369782001 -390.369782001 Force two-norm initial, final = 0.941816 6.13913e-12 Force max component initial, final = 0.880585 3.02333e-12 Final line search alpha, max atom move = 1 3.02333e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8138 | 1.8138 | 1.8138 | 0.0 | 86.77 Neigh | 0.079888 | 0.079888 | 0.079888 | 0.0 | 3.82 Comm | 0.060937 | 0.060937 | 0.060937 | 0.0 | 2.91 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.07 Other | | 0.1341 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047774 -390.34146 -390.34146 196.95716 58.870144 100.49724 431.50411 -390.34146 0 1047800 -390.34571 -390.34571 92.931808 172.39299 70.632482 35.769956 -390.34571 0 1047900 -390.3462 -390.3462 -0.7634048 0.73236545 -1.5719989 -1.450581 -390.3462 0 1048000 -390.34623 -390.34623 0.21237716 1.1490786 -0.87994088 0.36799381 -390.34623 0 1048100 -390.34623 -390.34623 0.77133677 1.6027112 0.041605547 0.66969353 -390.34623 0 1048200 -390.34623 -390.34623 0.19753344 0.37722695 0.31808462 -0.10271125 -390.34623 0 1048300 -390.34623 -390.34623 0.0058467898 -0.0027458912 0.013718957 0.0065673034 -390.34623 0 1048400 -390.34623 -390.34623 0.0023304525 0.0031673438 0.00069409242 0.0031299214 -390.34623 0 1048500 -390.34623 -390.34623 4.9059451e-05 -0.00015286763 -0.00013623544 0.00043628143 -390.34623 0 1048600 -390.34623 -390.34623 3.5394437e-07 2.9378861e-06 -2.1935947e-06 3.1754167e-07 -390.34623 0 1048700 -390.34623 -390.34623 1.636293e-07 -1.7435781e-06 3.9594505e-06 -1.7249845e-06 -390.34623 0 1048800 -390.34623 -390.34623 -2.9467288e-08 -2.8658324e-08 -2.4974587e-08 -3.4768952e-08 -390.34623 0 1048900 -390.34623 -390.34623 2.3135739e-08 2.6067138e-08 2.3230088e-08 2.0109992e-08 -390.34623 0 1048937 -390.34623 -390.34623 7.56293e-10 -2.6169235e-09 1.1041882e-09 3.7816143e-09 -390.34623 0 Loop time of 2.19755 on 1 procs for 1163 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341457831 -390.346227876 -390.346227876 Force two-norm initial, final = 0.563204 6.30909e-12 Force max component initial, final = 0.514101 4.50521e-12 Final line search alpha, max atom move = 1 4.50521e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9331 | 1.9331 | 1.9331 | 0.0 | 87.96 Neigh | 0.062454 | 0.062454 | 0.062454 | 0.0 | 2.84 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 2.04 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.06 Other | | 0.1557 | | | 7.08 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048937 -390.31762 -390.31762 -16.711703 -138.40683 18.660141 69.611582 -390.31762 0 1049000 -390.3182 -390.3182 -2.3577905 -3.6195141 -1.4955047 -1.9583528 -390.3182 0 1049100 -390.3182 -390.3182 -0.011913527 -0.062391036 -0.020777776 0.047428231 -390.3182 0 1049200 -390.3182 -390.3182 -0.15704601 0.075076484 -0.36629998 -0.17991452 -390.3182 0 1049300 -390.3182 -390.3182 -0.00070446275 -0.0026044176 -0.0094686747 0.0099597041 -390.3182 0 1049400 -390.3182 -390.3182 0.0068340073 0.0041473462 0.014222489 0.0021321865 -390.3182 0 1049500 -390.3182 -390.3182 -5.34389e-05 -0.00019981331 0.00058323428 -0.00054373767 -390.3182 0 1049600 -390.3182 -390.3182 -1.0447855e-05 -1.2589088e-05 -9.4826038e-06 -9.271873e-06 -390.3182 0 1049700 -390.3182 -390.3182 7.5351249e-10 -6.4095655e-09 1.1437602e-08 -2.7674991e-09 -390.3182 0 1049742 -390.3182 -390.3182 -4.3852104e-08 -6.1682138e-08 -2.6025905e-08 -4.3848269e-08 -390.3182 0 Loop time of 0.897237 on 1 procs for 805 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317617318 -390.318200431 -390.318200431 Force two-norm initial, final = 0.203409 9.94294e-11 Force max component initial, final = 0.164979 7.35397e-11 Final line search alpha, max atom move = 1 7.35397e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79005 | 0.79005 | 0.79005 | 0.0 | 88.05 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 1.35 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.13 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.07496 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1049742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049742 -390.28029 -390.28029 -39.221209 -158.16778 -0.73283312 41.236984 -390.28029 0 1049800 -390.28081 -390.28081 1.7716806 2.5708653 0.80303506 1.9411415 -390.28081 0 1049900 -390.28081 -390.28081 1.2966702 0.45101929 2.9372285 0.50176272 -390.28081 0 1050000 -390.28081 -390.28081 0.75314184 0.90198899 0.75823701 0.59919953 -390.28081 0 1050100 -390.28081 -390.28081 -2.2381859 -1.862862 -2.0426644 -2.8090314 -390.28081 0 1050198 -390.28081 -390.28081 -0.0002222758 -6.9533072e-05 -0.022414661 0.021817367 -390.28081 0 Loop time of 0.596756 on 1 procs for 456 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280292586 -390.280810914 -390.280810914 Force two-norm initial, final = 0.211171 4.34806e-05 Force max component initial, final = 0.188538 2.67156e-05 Final line search alpha, max atom move = 1 2.67156e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 90.94 Neigh | 0.0040329 | 0.0040329 | 0.0040329 | 0.0 | 0.68 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 1.80 Output | 6.6519e-05 | 6.6519e-05 | 6.6519e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.0387 | | | 6.49 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1050198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050198 -390.23333 -390.23333 53.803301 -22.016797 7.0387881 176.38791 -390.23333 0 1050200 -390.23339 -390.23339 7.0529212 49.702155 39.255603 -67.798995 -390.23339 0 1050300 -390.23463 -390.23463 2.2295767 -0.78334066 10.002868 -2.5307976 -390.23463 0 1050400 -390.23464 -390.23464 -0.4715926 -0.26173873 -0.49422485 -0.65881421 -390.23464 0 1050500 -390.23464 -390.23464 -0.01220746 -0.0097851337 -0.013734112 -0.013103134 -390.23464 0 1050600 -390.23464 -390.23464 6.5940001e-05 0.00011356937 0.00023778049 -0.00015352986 -390.23464 0 1050700 -390.23464 -390.23464 5.4612944e-05 -0.00013045028 0.0003067133 -1.2424194e-05 -390.23464 0 1050800 -390.23464 -390.23464 2.4466803e-07 1.7886639e-08 6.7966579e-08 6.4815088e-07 -390.23464 0 1050900 -390.23464 -390.23464 3.1672569e-08 3.2499321e-08 3.4116489e-08 2.8401898e-08 -390.23464 0 1051000 -390.23464 -390.23464 -1.5450082e-09 -5.7625577e-10 -1.812403e-09 -2.2463659e-09 -390.23464 0 1051064 -390.23464 -390.23464 1.3630214e-09 -4.0971532e-09 4.8478251e-09 3.3383925e-09 -390.23464 0 Loop time of 0.781034 on 1 procs for 866 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.233331556 -390.234637831 -390.234637831 Force two-norm initial, final = 0.244896 8.69155e-12 Force max component initial, final = 0.210253 5.77896e-12 Final line search alpha, max atom move = 1 5.77896e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68185 | 0.68185 | 0.68185 | 0.0 | 87.30 Neigh | 0.016511 | 0.016511 | 0.016511 | 0.0 | 2.11 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 2.62 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.11 Other | | 0.06121 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1051064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051064 -390.23465 -390.23465 -0.12856172 0.01569447 -0.085518014 -0.31586163 -390.23465 0 1051100 -390.23465 -390.23465 -0.030402164 -0.040849012 -0.022390692 -0.027966786 -390.23465 0 1051174 -390.23465 -390.23465 -0.00041263036 -0.00049645622 -0.00032822524 -0.00041320964 -390.23465 0 Loop time of 0.126277 on 1 procs for 110 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.234646824 -390.234646825 -390.234646825 Force two-norm initial, final = 0.000398363 1.0461e-06 Force max component initial, final = 0.000376553 5.91847e-07 Final line search alpha, max atom move = 1 5.91847e-07 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08675 | 0.08675 | 0.08675 | 0.0 | 68.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 2.04 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.09 Other | | 0.03682 | | | 29.16 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1051174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051174 -390.18057 -390.18057 160.3198 95.169289 33.183001 352.60712 -390.18057 0 1051200 -390.18336 -390.18336 -9.1937789 -16.093924 -11.751012 0.26359894 -390.18336 0 1051300 -390.18353 -390.18353 -0.28490788 -0.34944325 -0.085445089 -0.41983531 -390.18353 0 1051400 -390.18354 -390.18354 0.205855 -0.13612831 0.48799229 0.26570102 -390.18354 0 1051500 -390.18354 -390.18354 -0.28210974 0.33784013 -0.23725336 -0.946916 -390.18354 0 1051600 -390.18354 -390.18354 -0.0052264324 0.01473643 -0.0094654472 -0.02095028 -390.18354 0 1051700 -390.18354 -390.18354 -0.007428877 -0.014013712 -0.0096587392 0.0013858207 -390.18354 0 1051800 -390.18354 -390.18354 -0.0070999461 -0.0084421081 -0.0021898514 -0.010667879 -390.18354 0 1051900 -390.18354 -390.18354 3.3806268e-06 8.872916e-05 5.0398842e-05 -0.00012898612 -390.18354 0 1052000 -390.18354 -390.18354 1.8436024e-07 1.7895322e-07 1.904709e-07 1.836566e-07 -390.18354 0 1052100 -390.18354 -390.18354 5.0204966e-09 1.0637817e-09 8.4157055e-09 5.5820025e-09 -390.18354 0 1052170 -390.18354 -390.18354 -3.8741045e-10 9.136988e-11 -1.0229972e-09 -2.3060399e-10 -390.18354 0 Loop time of 1.48239 on 1 procs for 996 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.180567489 -390.183537079 -390.183537079 Force two-norm initial, final = 0.469204 3.37773e-12 Force max component initial, final = 0.420358 1.21986e-12 Final line search alpha, max atom move = 1 1.21986e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 85.48 Neigh | 0.071989 | 0.071989 | 0.071989 | 0.0 | 4.86 Comm | 0.027663 | 0.027663 | 0.027663 | 0.0 | 1.87 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.013352 | 0.013352 | 0.013352 | 0.0 | 0.90 Other | | 0.1021 | | | 6.89 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 60 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 : 1052170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052170 -390.12914 -390.12914 254.15895 178.4925 64.063638 519.9207 -390.12914 0 1052200 -390.13413 -390.13413 82.042637 71.362127 132.0931 42.672684 -390.13413 0 1052300 -390.13452 -390.13452 -2.8025655 -1.1629238 -3.5491007 -3.6956719 -390.13452 0 1052400 -390.13456 -390.13456 -0.58915871 -0.96776372 -0.11424918 -0.68546324 -390.13456 0 1052500 -390.13456 -390.13456 0.7275971 0.88858273 0.76877746 0.5254311 -390.13456 0 1052600 -390.13457 -390.13457 0.12992506 -0.39551297 0.54302509 0.24226308 -390.13457 0 1052700 -390.13457 -390.13457 0.088095109 0.075753733 0.19308587 -0.0045542778 -390.13457 0 1052800 -390.13457 -390.13457 0.0098181272 0.0089811645 0.021593216 -0.0011199993 -390.13457 0 1052900 -390.13457 -390.13457 0.0018995827 -0.017151665 0.0033286574 0.019521755 -390.13457 0 1053000 -390.13457 -390.13457 -3.6288687e-05 -1.1689659e-05 -0.0001607833 6.3606904e-05 -390.13457 0 1053100 -390.13457 -390.13457 1.4342886e-06 2.1509228e-06 1.2274477e-05 -1.0122534e-05 -390.13457 0 1053200 -390.13457 -390.13457 6.3403622e-08 4.3895556e-08 7.2640683e-08 7.3674628e-08 -390.13457 0 1053242 -390.13457 -390.13457 -9.2620515e-09 -2.1817708e-08 4.6897721e-09 -1.0658219e-08 -390.13457 0 Loop time of 1.46625 on 1 procs for 1072 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.129142883 -390.13456518 -390.13456518 Force two-norm initial, final = 0.692153 3.55507e-11 Force max component initial, final = 0.620012 2.60303e-11 Final line search alpha, max atom move = 1 2.60303e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2258 | 1.2258 | 1.2258 | 0.0 | 83.60 Neigh | 0.047178 | 0.047178 | 0.047178 | 0.0 | 3.22 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 2.08 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.08 Other | | 0.1613 | | | 11.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 110 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 : 1053242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053242 -390.08922 -390.08922 322.82265 242.21038 83.26371 642.99385 -390.08922 0 1053300 -390.09687 -390.09687 -2.6958925 -1.6865557 0.87118327 -7.272305 -390.09687 0 1053400 -390.0972 -390.0972 1.6505861 1.1047799 1.1752422 2.6717362 -390.0972 0 1053500 -390.0972 -390.0972 0.38657246 -0.23648411 0.071874804 1.3243267 -390.0972 0 1053600 -390.0972 -390.0972 0.0068676766 -0.049161545 0.057428819 0.012335756 -390.0972 0 1053700 -390.0972 -390.0972 0.25831746 0.13623953 0.46058022 0.17813264 -390.0972 0 1053800 -390.09721 -390.09721 0.03129576 0.098320236 -0.042977803 0.038544846 -390.09721 0 1053900 -390.09721 -390.09721 0.078902503 0.12575861 0.018485082 0.092463816 -390.09721 0 1054000 -390.09721 -390.09721 -0.0038738749 -0.0161442 0.0028391551 0.0016834198 -390.09721 0 1054013 -390.09721 -390.09721 0.042065134 0.034681529 0.040779374 0.050734498 -390.09721 0 Loop time of 1.00071 on 1 procs for 771 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.089221688 -390.09720502 -390.09720502 Force two-norm initial, final = 0.85577 8.83617e-05 Force max component initial, final = 0.767182 6.05436e-05 Final line search alpha, max atom move = 1 6.05436e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83479 | 0.83479 | 0.83479 | 0.0 | 83.42 Neigh | 0.048195 | 0.048195 | 0.048195 | 0.0 | 4.82 Comm | 0.030039 | 0.030039 | 0.030039 | 0.0 | 3.00 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.08664 | | | 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: 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 = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054013 -390.06976 -390.06976 343.78259 280.70196 76.216255 674.42955 -390.06976 0 1054100 -390.07799 -390.07799 0.57901147 -0.25591093 0.20901985 1.7839255 -390.07799 0 1054200 -390.07819 -390.07819 -3.5974265 -11.783538 0.74071964 0.25053899 -390.07819 0 1054300 -390.07819 -390.07819 -0.094773374 -0.06875092 -0.00114081 -0.21442839 -390.07819 0 1054400 -390.07819 -390.07819 0.19044528 0.56956392 0.43549384 -0.43372193 -390.07819 0 1054500 -390.07819 -390.07819 0.0052569088 0.0089781447 0.0038283881 0.0029641935 -390.07819 0 1054600 -390.07819 -390.07819 -2.9949058e-05 0.00033317883 -0.00069421918 0.00027119318 -390.07819 0 1054700 -390.07819 -390.07819 -9.3049893e-07 5.2486403e-07 -4.9358196e-06 1.6194588e-06 -390.07819 0 1054800 -390.07819 -390.07819 7.769894e-09 -6.551506e-08 8.3148859e-08 5.6758828e-09 -390.07819 0 1054900 -390.07819 -390.07819 -1.7577177e-09 -4.8380853e-09 -4.0660003e-09 3.6309324e-09 -390.07819 0 1055000 -390.07819 -390.07819 -4.3054451e-09 -3.5864588e-10 -2.8342933e-09 -9.723396e-09 -390.07819 0 1055100 -390.07819 -390.07819 3.0263094e-10 9.2146374e-10 1.3196382e-09 -1.3332092e-09 -390.07819 0 1055162 -390.07819 -390.07819 -5.8210895e-10 -6.2753266e-10 -6.0782116e-10 -5.1097304e-10 -390.07819 0 Loop time of 1.48775 on 1 procs for 1149 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069755789 -390.078191929 -390.078191929 Force two-norm initial, final = 0.901426 1.44403e-12 Force max component initial, final = 0.805297 7.49771e-13 Final line search alpha, max atom move = 1 7.49771e-13 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2486 | 1.2486 | 1.2486 | 0.0 | 83.92 Neigh | 0.054838 | 0.054838 | 0.054838 | 0.0 | 3.69 Comm | 0.053241 | 0.053241 | 0.053241 | 0.0 | 3.58 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.09 Other | | 0.1296 | | | 8.71 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: 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 = 110 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 : 1055162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055162 -390.06913 -390.06913 270.49029 240.38153 37.941632 533.14771 -390.06913 0 1055200 -390.07356 -390.07356 -24.771396 -45.32316 -2.9404114 -26.050618 -390.07356 0 1055300 -390.07402 -390.07402 0.87393764 -4.4006951 1.024371 5.998137 -390.07402 0 1055400 -390.07408 -390.07408 -0.32637773 -1.5670493 1.6447575 -1.0568414 -390.07408 0 1055500 -390.07408 -390.07408 0.11915479 0.59135097 -0.10269635 -0.13119025 -390.07408 0 1055600 -390.07408 -390.07408 0.063747923 0.0281635 0.18173522 -0.018654954 -390.07408 0 1055700 -390.07408 -390.07408 0.0023862336 0.0020247677 0.0025340288 0.0025999042 -390.07408 0 1055800 -390.07408 -390.07408 0.00058464929 0.0021320817 0.0015585332 -0.001936667 -390.07408 0 1055900 -390.07408 -390.07408 -9.796372e-05 -0.00011790392 8.9015029e-05 -0.00026500227 -390.07408 0 1056000 -390.07408 -390.07408 2.2255772e-09 -5.8045842e-09 1.4643057e-08 -2.1617408e-09 -390.07408 0 1056097 -390.07408 -390.07408 -7.6872121e-10 -7.2114271e-09 -3.012835e-09 7.9180985e-09 -390.07408 0 Loop time of 0.892647 on 1 procs for 935 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069130525 -390.074076188 -390.074076188 Force two-norm initial, final = 0.718023 1.36492e-11 Force max component initial, final = 0.637138 9.46346e-12 Final line search alpha, max atom move = 1 9.46346e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77118 | 0.77118 | 0.77118 | 0.0 | 86.39 Neigh | 0.030622 | 0.030622 | 0.030622 | 0.0 | 3.43 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.59 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.11 Other | | 0.06663 | | | 7.46 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 = 81 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 : 1056097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056097 -390.07408 -390.07408 160.38007 157.05888 -6.6629218 330.74424 -390.07408 0 1056100 -390.07418 -390.07418 97.292878 91.797088 92.582684 107.49886 -390.07418 0 1056200 -390.07589 -390.07589 15.032841 3.8018722 15.834229 25.462423 -390.07589 0 1056300 -390.0759 -390.0759 0.74688624 1.8649067 0.1182761 0.2574759 -390.0759 0 1056400 -390.0759 -390.0759 1.1644054 0.59520017 0.26133666 2.6366792 -390.0759 0 1056500 -390.0759 -390.0759 0.3185583 0.43007388 0.24936479 0.27623623 -390.0759 0 1056600 -390.0759 -390.0759 0.07406858 0.061744323 0.057950166 0.10251125 -390.0759 0 1056700 -390.0759 -390.0759 0.11573311 0.11712799 0.18991028 0.040161066 -390.0759 0 1056800 -390.0759 -390.0759 0.0097746728 -0.029997859 -0.017047313 0.07636919 -390.0759 0 1056900 -390.0759 -390.0759 -2.4738323e-05 3.1179692e-05 -0.00029668249 0.00019128783 -390.0759 0 1057000 -390.0759 -390.0759 -1.0308414e-07 3.6696281e-06 -7.3670083e-06 3.3881278e-06 -390.0759 0 1057051 -390.0759 -390.0759 9.9185382e-07 6.5837123e-07 -8.9213221e-07 3.2093224e-06 -390.0759 0 Loop time of 1.05432 on 1 procs for 954 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074078728 -390.07590441 -390.07590441 Force two-norm initial, final = 0.448823 4.73734e-09 Force max component initial, final = 0.3955 3.8378e-09 Final line search alpha, max atom move = 1 3.8378e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8798 | 0.8798 | 0.8798 | 0.0 | 83.45 Neigh | 0.0388 | 0.0388 | 0.0388 | 0.0 | 3.68 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 2.32 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.1102 | | | 10.45 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 = 103 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 : 1057051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057051 -390.0776 -390.0776 67.262921 86.845434 -37.73352 152.67685 -390.0776 0 1057100 -390.07796 -390.07796 -6.0770732 -21.03004 8.4985651 -5.6997449 -390.07796 0 1057200 -390.07798 -390.07798 1.2536613 1.3208817 2.3242056 0.1158965 -390.07798 0 1057300 -390.07798 -390.07798 0.21313837 0.45516415 0.40901718 -0.22476621 -390.07798 0 1057400 -390.07798 -390.07798 0.15010767 0.28629367 -0.10395576 0.26798511 -390.07798 0 1057500 -390.07798 -390.07798 -0.051914911 -0.12124391 -0.015832584 -0.018668239 -390.07798 0 1057600 -390.07798 -390.07798 0.02949542 0.024901714 0.017430439 0.046154106 -390.07798 0 1057700 -390.07798 -390.07798 0.0083712484 -0.014416818 0.022592445 0.016938119 -390.07798 0 1057800 -390.07798 -390.07798 0.0050084542 0.0077041216 0.0037867527 0.0035344884 -390.07798 0 1057900 -390.07798 -390.07798 1.4026774e-05 3.1079087e-05 4.6857495e-06 6.3154868e-06 -390.07798 0 1058000 -390.07798 -390.07798 1.5286247e-06 4.0054758e-06 -5.1182967e-07 1.0922281e-06 -390.07798 0 1058100 -390.07798 -390.07798 -1.4619323e-09 -2.1421169e-09 -2.6736942e-09 4.3001401e-10 -390.07798 0 1058200 -390.07798 -390.07798 2.2444175e-09 1.6335755e-09 7.2678678e-09 -2.1681906e-09 -390.07798 0 1058246 -390.07798 -390.07798 -1.5583509e-09 -2.8635201e-09 -1.3982702e-09 -4.1326254e-10 -390.07798 0 Loop time of 1.29768 on 1 procs for 1195 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077601414 -390.077982632 -390.077982632 Force two-norm initial, final = 0.219609 5.07682e-12 Force max component initial, final = 0.182632 3.42551e-12 Final line search alpha, max atom move = 1 3.42551e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 86.78 Neigh | 0.016112 | 0.016112 | 0.016112 | 0.0 | 1.24 Comm | 0.041281 | 0.041281 | 0.041281 | 0.0 | 3.18 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.09 Other | | 0.1128 | | | 8.69 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: 15586 ave 15586 max 15586 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 = 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 : 1058246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058246 -390.07799 -390.07799 0.25268731 50.941823 -50.78467 0.60090913 -390.07799 0 1058300 -390.07799 -390.07799 0.073501977 0.012837621 0.13711888 0.070549433 -390.07799 0 1058400 -390.07799 -390.07799 0.00045759015 0.00083611885 1.4612451e-05 0.00052203916 -390.07799 0 1058500 -390.07799 -390.07799 4.8075145e-05 0.00012786139 -3.3018158e-05 4.9382205e-05 -390.07799 0 1058600 -390.07799 -390.07799 -1.7926824e-07 2.7457239e-08 -1.002034e-07 -4.6505856e-07 -390.07799 0 1058700 -390.07799 -390.07799 -7.4713728e-09 -4.3023646e-08 2.1085774e-07 -1.9024821e-07 -390.07799 0 1058800 -390.07799 -390.07799 -4.2340966e-09 -6.1361174e-09 -1.9439004e-09 -4.622272e-09 -390.07799 0 1058900 -390.07799 -390.07799 -1.6264433e-09 1.7719064e-10 -7.1088426e-10 -4.3456362e-09 -390.07799 0 1059000 -390.07799 -390.07799 -2.1361605e-09 -7.735023e-09 5.7844016e-09 -4.4578602e-09 -390.07799 0 1059003 -390.07799 -390.07799 -3.604147e-09 -2.7617385e-09 -4.314183e-09 -3.7365194e-09 -390.07799 0 Loop time of 0.854485 on 1 procs for 757 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077987443 -390.077992326 -390.077992326 Force two-norm initial, final = 0.0860604 7.88564e-12 Force max component initial, final = 0.0609456 5.1618e-12 Final line search alpha, max atom move = 1 5.1618e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76241 | 0.76241 | 0.76241 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 2.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.09 Other | | 0.07351 | | | 8.60 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 : 1059003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059003 -390.07551 -390.07551 -67.205412 11.13149 -62.350878 -150.39685 -390.07551 0 1059100 -390.07588 -390.07588 -1.5156362 -3.1491616 3.1781571 -4.5759041 -390.07588 0 1059200 -390.07589 -390.07589 -0.00048105919 0.085269929 -0.0068528478 -0.079860259 -390.07589 0 1059300 -390.07589 -390.07589 -0.23965886 0.0074425468 -0.36475182 -0.3616673 -390.07589 0 1059400 -390.07589 -390.07589 -0.010379155 0.017320796 0.0064617295 -0.054919991 -390.07589 0 1059500 -390.07589 -390.07589 -0.016277281 -0.016405847 -0.023037537 -0.0093884597 -390.07589 0 1059600 -390.07589 -390.07589 -0.00095989931 -0.0043863515 -0.0003169818 0.0018236354 -390.07589 0 1059626 -390.07589 -390.07589 -0.004318927 -0.0038285943 -0.00568207 -0.0034461167 -390.07589 0 Loop time of 0.764265 on 1 procs for 623 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075512063 -390.075885348 -390.075885348 Force two-norm initial, final = 0.199949 1.13168e-05 Force max component initial, final = 0.179931 6.79727e-06 Final line search alpha, max atom move = 1 6.79727e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65848 | 0.65848 | 0.65848 | 0.0 | 86.16 Neigh | 0.012696 | 0.012696 | 0.012696 | 0.0 | 1.66 Comm | 0.015865 | 0.015865 | 0.015865 | 0.0 | 2.08 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.08 Other | | 0.07646 | | | 10.00 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: 15586 ave 15586 max 15586 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 = 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 : 1059626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059626 -390.07225 -390.07225 -160.3136 -68.84993 -88.657342 -323.43352 -390.07225 0 1059700 -390.074 -390.074 -3.2900334 -12.59046 14.423649 -11.703289 -390.074 0 1059800 -390.07407 -390.07407 0.35716521 -1.1096564 0.95649078 1.2246612 -390.07407 0 1059900 -390.07407 -390.07407 -0.022189268 -0.058810123 -0.08545011 0.077692429 -390.07407 0 1060000 -390.07407 -390.07407 -0.094691994 -0.10619718 0.074608337 -0.25248714 -390.07407 0 1060100 -390.07407 -390.07407 -0.0065553595 -0.02295234 -0.0009818431 0.0042681048 -390.07407 0 1060200 -390.07407 -390.07407 2.0058634e-05 0.00030343867 -0.00029170202 4.8439252e-05 -390.07407 0 Loop time of 0.985076 on 1 procs for 574 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072248578 -390.074067817 -390.074067817 Force two-norm initial, final = 0.419516 1.26697e-06 Force max component initial, final = 0.38689 3.62837e-07 Final line search alpha, max atom move = 1 3.62837e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85307 | 0.85307 | 0.85307 | 0.0 | 86.60 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 3.00 Comm | 0.034095 | 0.034095 | 0.034095 | 0.0 | 3.46 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.06747 | | | 6.85 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 = 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 : 1060200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060200 -390.07393 -390.07393 -268.49839 -161.13102 -125.16347 -519.20069 -390.07393 0 1060300 -390.07886 -390.07886 2.1233774 4.780468 -4.1542213 5.7438856 -390.07886 0 1060400 -390.07894 -390.07894 -1.3316535 -2.2838654 -0.34310972 -1.3679853 -390.07894 0 1060500 -390.07894 -390.07894 0.09925479 0.20158218 0.013566154 0.082616033 -390.07894 0 1060600 -390.07894 -390.07894 0.011856712 0.032437035 0.0032815885 -0.0001484866 -390.07894 0 1060700 -390.07894 -390.07894 -0.0014620586 0.00043452069 -0.0024745969 -0.0023460994 -390.07894 0 1060800 -390.07894 -390.07894 -0.00014142602 -0.00034938381 -9.300266e-05 1.8108394e-05 -390.07894 0 1060900 -390.07894 -390.07894 5.9193662e-06 -3.3041178e-05 3.8879144e-06 4.6911362e-05 -390.07894 0 1061000 -390.07894 -390.07894 3.6537253e-07 4.413115e-07 2.3409864e-07 4.2070744e-07 -390.07894 0 1061085 -390.07894 -390.07894 1.7741446e-09 4.5452202e-09 6.220374e-10 1.5517618e-10 -390.07894 0 Loop time of 1.5605 on 1 procs for 885 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073928408 -390.078942604 -390.078942604 Force two-norm initial, final = 0.682277 8.41971e-12 Force max component initial, final = 0.620835 5.43174e-12 Final line search alpha, max atom move = 1 5.43174e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3621 | 1.3621 | 1.3621 | 0.0 | 87.28 Neigh | 0.065399 | 0.065399 | 0.065399 | 0.0 | 4.19 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 2.59 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.07 Other | | 0.09142 | | | 5.86 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 96 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 : 1061085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061085 -390.09162 -390.09162 -376.5054 -242.30168 -164.81438 -722.40014 -390.09162 0 1061100 -390.09869 -390.09869 -205.64018 -523.43052 -98.441729 4.9517 -390.09869 0 1061200 -390.10118 -390.10118 15.704559 3.1033302 -1.6269092 45.637257 -390.10118 0 1061300 -390.10121 -390.10121 -0.73917816 -0.70746177 -0.80011406 -0.70995865 -390.10121 0 1061400 -390.10122 -390.10122 1.3125574 1.9680836 1.4516752 0.51791352 -390.10122 0 1061500 -390.10122 -390.10122 -0.18179123 -0.24632693 0.045123222 -0.34416997 -390.10122 0 1061600 -390.10122 -390.10122 -0.10555511 0.011139194 -0.29154022 -0.0362643 -390.10122 0 1061700 -390.10122 -390.10122 -0.015562176 -0.032671003 -0.029552305 0.01553678 -390.10122 0 1061800 -390.10122 -390.10122 0.033301643 0.055781961 0.016763112 0.027359857 -390.10122 0 1061843 -390.10122 -390.10122 -0.027314798 -0.023859141 -0.038172485 -0.019912768 -390.10122 0 Loop time of 0.810529 on 1 procs for 758 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.091618072 -390.101219129 -390.101219129 Force two-norm initial, final = 0.95201 5.92014e-05 Force max component initial, final = 0.863234 4.55721e-05 Final line search alpha, max atom move = 1 4.55721e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63469 | 0.63469 | 0.63469 | 0.0 | 78.31 Neigh | 0.095716 | 0.095716 | 0.095716 | 0.0 | 11.81 Comm | 0.022363 | 0.022363 | 0.022363 | 0.0 | 2.76 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.05684 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061843 -390.13682 -390.13682 -430.30336 -276.0687 -177.71441 -837.12696 -390.13682 0 1061900 -390.14717 -390.14717 -40.45527 -57.239314 -75.947089 11.820592 -390.14717 0 1062000 -390.14761 -390.14761 -18.129855 -21.073765 -5.9528114 -27.362989 -390.14761 0 1062100 -390.14763 -390.14763 0.61596171 0.65617244 0.45568918 0.7360235 -390.14763 0 1062200 -390.14763 -390.14763 -0.29938591 -1.9945264 0.059924138 1.0364445 -390.14763 0 1062300 -390.14763 -390.14763 -0.12991917 -0.039853603 -0.32211926 -0.027784649 -390.14763 0 1062400 -390.14763 -390.14763 -0.00030424895 -0.00095100665 -4.6980229e-05 8.5240038e-05 -390.14763 0 1062500 -390.14763 -390.14763 -2.7080807e-05 -5.098575e-05 5.5711418e-05 -8.596809e-05 -390.14763 0 1062600 -390.14763 -390.14763 -1.1401607e-06 -1.9406873e-06 -3.8031042e-07 -1.0994844e-06 -390.14763 0 1062700 -390.14763 -390.14763 1.5188343e-08 -3.9135933e-09 2.9154166e-08 2.0324456e-08 -390.14763 0 1062767 -390.14763 -390.14763 9.9764415e-11 -5.9160576e-10 -8.1915751e-10 1.7100565e-09 -390.14763 0 Loop time of 1.48747 on 1 procs for 924 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.136818942 -390.147630134 -390.147630134 Force two-norm initial, final = 1.09802 3.1714e-12 Force max component initial, final = 0.999383 2.04118e-12 Final line search alpha, max atom move = 1 2.04118e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3253 | 1.3253 | 1.3253 | 0.0 | 89.10 Neigh | 0.038124 | 0.038124 | 0.038124 | 0.0 | 2.56 Comm | 0.027413 | 0.027413 | 0.027413 | 0.0 | 1.84 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0010567 | 0.0010567 | 0.0010567 | 0.0 | 0.07 Other | | 0.09539 | | | 6.41 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062767 -390.2043 -390.2043 -385.43656 -241.38382 -138.95528 -775.97058 -390.2043 0 1062800 -390.21158 -390.21158 23.601361 47.446258 -29.952335 53.310161 -390.21158 0 1062900 -390.21198 -390.21198 9.3783665 -8.665502 -31.994361 68.794963 -390.21198 0 1063000 -390.212 -390.212 -0.76220601 -0.45038553 -0.2070605 -1.629172 -390.212 0 1063100 -390.212 -390.212 -0.61207887 -0.17867144 -0.86168156 -0.79588361 -390.212 0 1063200 -390.212 -390.212 -0.040387293 -0.21445732 -0.079275911 0.17257135 -390.212 0 1063300 -390.212 -390.212 0.016404782 0.015161208 0.25417133 -0.22011819 -390.212 0 1063400 -390.212 -390.212 0.037901545 0.018786401 0.044011379 0.050906856 -390.212 0 1063500 -390.212 -390.212 -9.4610544e-05 0.00099574892 0.00054253888 -0.0018221194 -390.212 0 1063600 -390.212 -390.212 -0.00041722236 -0.00041076087 -0.00035671917 -0.00048418703 -390.212 0 1063700 -390.212 -390.212 -3.9313013e-08 -1.9338356e-07 -3.7321023e-07 4.4865475e-07 -390.212 0 1063800 -390.212 -390.212 -1.3480711e-07 -9.9883928e-08 -1.461316e-07 -1.584058e-07 -390.212 0 1063816 -390.212 -390.212 -1.3354833e-08 -2.4871846e-08 7.7030234e-09 -2.2895677e-08 -390.212 0 Loop time of 1.83972 on 1 procs for 1049 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.204301639 -390.211998049 -390.211998049 Force two-norm initial, final = 1.0089 4.2793e-11 Force max component initial, final = 0.925536 2.96494e-11 Final line search alpha, max atom move = 1 2.96494e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.529 | 1.529 | 1.529 | 0.0 | 83.11 Neigh | 0.068659 | 0.068659 | 0.068659 | 0.0 | 3.73 Comm | 0.071548 | 0.071548 | 0.071548 | 0.0 | 3.89 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.07 Other | | 0.169 | | | 9.19 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 106 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 : 1063816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063816 -390.27838 -390.27838 -291.33734 -168.00017 -81.283892 -624.72796 -390.27838 0 1063900 -390.28282 -390.28282 -1.8785004 -2.2402078 -2.7959514 -0.59934199 -390.28282 0 1064000 -390.28285 -390.28285 0.66363834 -1.0395779 3.3977913 -0.36729834 -390.28285 0 1064100 -390.28285 -390.28285 0.15906084 0.26196877 0.2382392 -0.023025471 -390.28285 0 1064200 -390.28285 -390.28285 -0.082826188 -0.59515233 0.17694378 0.16972998 -390.28285 0 1064300 -390.28285 -390.28285 -0.043935861 -0.055708989 0.0054863397 -0.081584933 -390.28285 0 1064400 -390.28285 -390.28285 -0.037250041 -0.07436147 0.039691777 -0.077080431 -390.28285 0 1064500 -390.28285 -390.28285 -0.035631823 -0.083693701 0.03498662 -0.058188389 -390.28285 0 1064600 -390.28285 -390.28285 0.0019493812 0.011208917 -0.0019877532 -0.0033730204 -390.28285 0 1064666 -390.28285 -390.28285 0.00025265486 -0.00067059558 0.00072894007 0.00069962009 -390.28285 0 Loop time of 1.14348 on 1 procs for 850 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278375814 -390.282853788 -390.282853788 Force two-norm initial, final = 0.80036 2.62348e-06 Force max component initial, final = 0.744661 8.68486e-07 Final line search alpha, max atom move = 1 8.68486e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99172 | 0.99172 | 0.99172 | 0.0 | 86.73 Neigh | 0.063426 | 0.063426 | 0.063426 | 0.0 | 5.55 Comm | 0.022472 | 0.022472 | 0.022472 | 0.0 | 1.97 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.08 Other | | 0.06483 | | | 5.67 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 84 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 : 1064666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064666 -390.34832 -390.34832 -183.45862 -61.718718 -32.742311 -455.91483 -390.34832 0 1064700 -390.35052 -390.35052 18.273928 2.636026 30.622762 21.562994 -390.35052 0 1064800 -390.35067 -390.35067 0.93060104 2.8827983 1.6647605 -1.7557557 -390.35067 0 1064900 -390.35068 -390.35068 -0.058540949 0.039407328 -0.067043793 -0.14798638 -390.35068 0 1065000 -390.35068 -390.35068 0.15188784 0.064856637 0.023819739 0.36698713 -390.35068 0 1065100 -390.35068 -390.35068 -0.0029060283 0.0019748292 -0.0072107229 -0.0034821912 -390.35068 0 1065200 -390.35068 -390.35068 -0.011217442 -0.029452561 0.0027180148 -0.0069177794 -390.35068 0 1065300 -390.35068 -390.35068 -0.0022561566 -0.00023843271 -0.003015153 -0.0035148841 -390.35068 0 1065305 -390.35068 -390.35068 0.00267983 0.0010538066 0.0029310988 0.0040545845 -390.35068 0 Loop time of 1.15463 on 1 procs for 639 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348319024 -390.350675788 -390.350675788 Force two-norm initial, final = 0.568621 6.53465e-06 Force max component initial, final = 0.543215 4.83137e-06 Final line search alpha, max atom move = 1 4.83137e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99151 | 0.99151 | 0.99151 | 0.0 | 85.87 Neigh | 0.040331 | 0.040331 | 0.040331 | 0.0 | 3.49 Comm | 0.034555 | 0.034555 | 0.034555 | 0.0 | 2.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.08737 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 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 : 1065305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065305 -390.40831 -390.40831 -91.643615 65.709703 -12.942173 -327.69837 -390.40831 0 1065400 -390.40966 -390.40966 -3.1812871 2.0031844 -19.663462 8.1164166 -390.40966 0 1065500 -390.40966 -390.40966 0.65211118 2.0347889 -0.075753195 -0.0027021718 -390.40966 0 1065600 -390.40966 -390.40966 0.034022523 0.015121848 0.07484461 0.012101111 -390.40966 0 1065700 -390.40966 -390.40966 0.0039643567 0.0091722921 0.0049474792 -0.0022267013 -390.40966 0 1065800 -390.40966 -390.40966 0.0010403268 0.00094242414 0.0011023352 0.001076221 -390.40966 0 1065823 -390.40966 -390.40966 -0.00021893004 -0.00064060017 0.00038776849 -0.00040395844 -390.40966 0 Loop time of 0.666887 on 1 procs for 518 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408306761 -390.40966417 -390.40966417 Force two-norm initial, final = 0.413284 1.76832e-06 Force max component initial, final = 0.390354 7.62867e-07 Final line search alpha, max atom move = 1 7.62867e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56796 | 0.56796 | 0.56796 | 0.0 | 85.17 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 5.22 Comm | 0.01547 | 0.01547 | 0.01547 | 0.0 | 2.32 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.10 Other | | 0.04789 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 42 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 : 1065823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065823 -390.45815 -390.45815 -115.29183 44.576256 -35.970925 -354.48082 -390.45815 0 1065900 -390.46012 -390.46012 22.596917 24.887281 11.875015 31.028456 -390.46012 0 1066000 -390.46017 -390.46017 -4.735078 -3.2729114 -7.9645997 -2.967723 -390.46017 0 1066100 -390.46017 -390.46017 0.23922841 0.21987813 0.19723515 0.30057194 -390.46017 0 1066200 -390.46017 -390.46017 0.12194945 0.069744106 0.16699301 0.12911125 -390.46017 0 1066300 -390.46017 -390.46017 0.0066362244 0.013203705 0.0049701841 0.0017347845 -390.46017 0 1066400 -390.46017 -390.46017 -7.0766186e-05 -0.00010805979 -0.00014708646 4.2847698e-05 -390.46017 0 1066500 -390.46017 -390.46017 -3.4699813e-05 -5.1166967e-05 -4.7441526e-05 -5.4909458e-06 -390.46017 0 1066600 -390.46017 -390.46017 -2.337595e-08 -3.9988405e-08 6.1943649e-08 -9.2083094e-08 -390.46017 0 1066700 -390.46017 -390.46017 -2.0504112e-08 -3.3597004e-08 -1.3330979e-08 -1.4584352e-08 -390.46017 0 1066800 -390.46017 -390.46017 -2.8688329e-09 -2.7225455e-09 -4.1015686e-09 -1.7823846e-09 -390.46017 0 1066840 -390.46017 -390.46017 1.4965552e-09 1.4351854e-09 5.4201393e-10 2.5124661e-09 -390.46017 0 Loop time of 1.72144 on 1 procs for 1017 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45815377 -390.460174478 -390.460174478 Force two-norm initial, final = 0.44483 3.61989e-12 Force max component initial, final = 0.422205 2.99292e-12 Final line search alpha, max atom move = 1 2.99292e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4701 | 1.4701 | 1.4701 | 0.0 | 85.40 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 2.41 Comm | 0.029446 | 0.029446 | 0.029446 | 0.0 | 1.71 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.07 Other | | 0.179 | | | 10.40 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066840 -390.5065 -390.5065 -283.96481 -117.71175 -120.85003 -613.33265 -390.5065 0 1066900 -390.51594 -390.51594 0.11603407 -5.0056319 -5.176502 10.530236 -390.51594 0 1067000 -390.51627 -390.51627 -9.7253042 -6.8839357 -13.996324 -8.2956532 -390.51627 0 1067100 -390.51628 -390.51628 -0.88593229 -1.2171648 -1.0699241 -0.37070801 -390.51628 0 1067200 -390.51628 -390.51628 0.16707254 0.48589965 0.96219543 -0.94687747 -390.51628 0 1067300 -390.51628 -390.51628 0.72059877 1.3584261 0.98613938 -0.18276923 -390.51628 0 1067400 -390.51628 -390.51628 0.37827182 0.43972038 0.213251 0.48184409 -390.51628 0 1067500 -390.51628 -390.51628 -0.10846929 -0.1234228 -0.12849861 -0.073486446 -390.51628 0 1067600 -390.51628 -390.51628 -0.0065403319 -0.0056671403 -0.0043969109 -0.0095569445 -390.51628 0 1067700 -390.51628 -390.51628 0.003180624 0.01656988 -0.010201435 0.0031734272 -390.51628 0 1067800 -390.51628 -390.51628 -2.5276629e-05 -0.00054764491 0.0013521 -0.00088028502 -390.51628 0 1067900 -390.51628 -390.51628 0.00028210016 0.00014925497 0.00058605841 0.00011098712 -390.51628 0 1068000 -390.51628 -390.51628 2.7054842e-07 2.6360984e-07 2.5928351e-07 2.8875192e-07 -390.51628 0 1068100 -390.51628 -390.51628 -2.2264733e-08 -1.7145292e-08 -3.0734495e-08 -1.8914412e-08 -390.51628 0 1068200 -390.51628 -390.51628 -3.0308363e-09 -7.6902473e-10 -4.1918958e-09 -4.1315882e-09 -390.51628 0 1068237 -390.51628 -390.51628 -1.129195e-09 2.4325403e-10 -2.5846215e-09 -1.0462176e-09 -390.51628 0 Loop time of 1.75791 on 1 procs for 1397 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506503485 -390.516278404 -390.516278404 Force two-norm initial, final = 0.786087 4.22931e-12 Force max component initial, final = 0.730355 3.07536e-12 Final line search alpha, max atom move = 1 3.07536e-12 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 85.49 Neigh | 0.042732 | 0.042732 | 0.042732 | 0.0 | 2.43 Comm | 0.059484 | 0.059484 | 0.059484 | 0.0 | 3.38 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.11 Other | | 0.1506 | | | 8.57 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068237 -390.58248 -390.58248 -393.47377 -187.82775 -173.41952 -819.17406 -390.58248 0 1068300 -390.59546 -390.59546 -17.978325 1.4348901 -61.204173 5.8343068 -390.59546 0 1068400 -390.59591 -390.59591 -2.6355627 -9.1943898 8.5776613 -7.2899595 -390.59591 0 1068500 -390.59593 -390.59593 -0.49745304 1.1573716 -0.018025675 -2.631705 -390.59593 0 1068600 -390.59593 -390.59593 -1.7966963 -2.1643056 -2.0267099 -1.1990736 -390.59593 0 1068700 -390.59593 -390.59593 -0.10321074 -0.17836235 -0.082861136 -0.04840872 -390.59593 0 1068800 -390.59593 -390.59593 -0.018433807 0.014897683 -0.015926202 -0.054272902 -390.59593 0 1068900 -390.59593 -390.59593 -0.0015366524 0.0037280777 -0.0029910536 -0.0053469814 -390.59593 0 1069000 -390.59593 -390.59593 -0.0019734368 -0.0030006344 -0.0022996653 -0.00062001084 -390.59593 0 1069100 -390.59593 -390.59593 -4.6385139e-08 -5.7390228e-08 -1.28893e-07 4.7127807e-08 -390.59593 0 1069192 -390.59593 -390.59593 5.9466148e-09 2.1130927e-09 9.6326164e-09 6.0941354e-09 -390.59593 0 Loop time of 1.25339 on 1 procs for 955 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.582479884 -390.595930857 -390.595930857 Force two-norm initial, final = 1.05746 1.98027e-11 Force max component initial, final = 0.974701 1.14526e-11 Final line search alpha, max atom move = 1 1.14526e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 85.11 Neigh | 0.050361 | 0.050361 | 0.050361 | 0.0 | 4.02 Comm | 0.047529 | 0.047529 | 0.047529 | 0.0 | 3.79 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.09 Other | | 0.08751 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069192 -390.66993 -390.66993 -290.07859 -148.42964 -101.61804 -620.18809 -390.66993 0 1069200 -390.67319 -390.67319 -6.589224 8.4345772 10.91718 -39.119429 -390.67319 0 1069300 -390.67498 -390.67498 -7.1535035 -7.5645001 -5.9172848 -7.9787257 -390.67498 0 1069400 -390.67501 -390.67501 0.91690849 -1.497026 2.8493936 1.3983578 -390.67501 0 1069500 -390.67501 -390.67501 0.25654956 0.36413513 0.63875274 -0.23323918 -390.67501 0 1069600 -390.67501 -390.67501 -0.0080513428 -0.028469343 0.017341389 -0.013026075 -390.67501 0 1069700 -390.67501 -390.67501 -0.031248115 -0.03955845 0.0079850839 -0.062170978 -390.67501 0 1069790 -390.67501 -390.67501 -0.0047196961 -0.0090722683 -0.0057415048 0.00065468479 -390.67501 0 Loop time of 0.650321 on 1 procs for 598 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.669934379 -390.675011374 -390.675011374 Force two-norm initial, final = 0.792397 1.60489e-05 Force max component initial, final = 0.737365 1.07804e-05 Final line search alpha, max atom move = 1 1.07804e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53569 | 0.53569 | 0.53569 | 0.0 | 82.37 Neigh | 0.045035 | 0.045035 | 0.045035 | 0.0 | 6.93 Comm | 0.018214 | 0.018214 | 0.018214 | 0.0 | 2.80 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05061 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 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 : 1069790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069790 -390.73159 -390.73159 -215.0119 -169.42931 -53.380104 -422.22627 -390.73159 0 1069800 -390.73289 -390.73289 20.195505 -207.54959 125.50003 142.63608 -390.73289 0 1069900 -390.73341 -390.73341 3.1936128 -17.464084 1.4818706 25.563051 -390.73341 0 1070000 -390.73345 -390.73345 2.2063189 0.92483157 5.1097284 0.58439684 -390.73345 0 1070100 -390.73345 -390.73345 -0.46185479 -0.077972846 -0.91529894 -0.39229258 -390.73345 0 1070200 -390.73345 -390.73345 0.82805947 0.94357624 0.41150929 1.1290929 -390.73345 0 1070300 -390.73345 -390.73345 0.077161541 0.1836164 0.25151654 -0.20364831 -390.73345 0 1070400 -390.73345 -390.73345 0.084118686 -0.098949639 0.31744561 0.033860088 -390.73345 0 1070500 -390.73345 -390.73345 0.11503508 0.096905226 0.13347929 0.11472074 -390.73345 0 1070600 -390.73345 -390.73345 0.0021572485 0.0049888553 -0.0012043105 0.0026872008 -390.73345 0 1070700 -390.73345 -390.73345 0.0059807485 0.010349896 0.0024217196 0.00517063 -390.73345 0 1070800 -390.73345 -390.73345 0.00031258289 0.00040809394 0.00028881081 0.00024084391 -390.73345 0 1070900 -390.73345 -390.73345 2.5488729e-05 3.7997831e-05 4.1154963e-05 -2.6866065e-06 -390.73345 0 1071000 -390.73345 -390.73345 1.7335932e-08 5.6813766e-08 -7.4568984e-08 6.9763016e-08 -390.73345 0 1071100 -390.73345 -390.73345 -7.145484e-10 4.1986574e-10 1.3308364e-09 -3.8943474e-09 -390.73345 0 1071200 -390.73345 -390.73345 1.2550267e-09 1.609479e-09 1.0659646e-09 1.0896365e-09 -390.73345 0 1071229 -390.73345 -390.73345 -1.723722e-10 -5.8396367e-10 2.8008618e-11 3.8838442e-11 -390.73345 0 Loop time of 1.97842 on 1 procs for 1439 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.731592958 -390.733453915 -390.733453915 Force two-norm initial, final = 0.557361 1.03799e-12 Force max component initial, final = 0.5018 6.93829e-13 Final line search alpha, max atom move = 1 6.93829e-13 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6598 | 1.6598 | 1.6598 | 0.0 | 83.89 Neigh | 0.1212 | 0.1212 | 0.1212 | 0.0 | 6.13 Comm | 0.054142 | 0.054142 | 0.054142 | 0.0 | 2.74 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.02 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.08 Other | | 0.1414 | | | 7.15 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 243 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071229 -390.765 -390.765 -135.38189 -146.85022 -14.360117 -244.93533 -390.765 0 1071300 -390.7655 -390.7655 14.782321 9.1325676 21.725143 13.489251 -390.7655 0 1071400 -390.76551 -390.76551 -0.35518626 -0.40287283 -0.2894645 -0.37322145 -390.76551 0 1071500 -390.76551 -390.76551 -0.014326393 0.19863035 -0.18644607 -0.055163468 -390.76551 0 1071600 -390.76551 -390.76551 0.0052649898 0.018028458 0.0048217248 -0.0070552135 -390.76551 0 1071700 -390.76551 -390.76551 0.0041723331 0.0035845886 0.010712906 -0.001780495 -390.76551 0 1071800 -390.76551 -390.76551 8.5201217e-05 8.0612629e-05 0.00066930471 -0.00049431368 -390.76551 0 1071900 -390.76551 -390.76551 9.9336202e-07 5.677079e-06 1.2944318e-06 -3.9914247e-06 -390.76551 0 1072000 -390.76551 -390.76551 -4.8727932e-07 -5.2781617e-07 -4.0388701e-07 -5.3013478e-07 -390.76551 0 1072100 -390.76551 -390.76551 7.5587049e-09 1.4816623e-08 -5.6531641e-09 1.3512655e-08 -390.76551 0 1072169 -390.76551 -390.76551 -3.3523447e-10 -4.7486644e-10 -2.3791804e-10 -2.9291893e-10 -390.76551 0 Loop time of 1.07581 on 1 procs for 940 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.765003912 -390.765514881 -390.765514881 Force two-norm initial, final = 0.344558 2.18181e-12 Force max component initial, final = 0.291017 5.64153e-13 Final line search alpha, max atom move = 1 5.64153e-13 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93816 | 0.93816 | 0.93816 | 0.0 | 87.20 Neigh | 0.014328 | 0.014328 | 0.014328 | 0.0 | 1.33 Comm | 0.036818 | 0.036818 | 0.036818 | 0.0 | 3.42 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.09 Other | | 0.08538 | | | 7.94 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 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 : 1072169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072169 -390.77307 -390.77307 -34.405211 -68.901906 25.28561 -59.599337 -390.77307 0 1072200 -390.77309 -390.77309 -0.41254868 -2.8607483 1.1124586 0.51064369 -390.77309 0 1072300 -390.7731 -390.7731 0.023206585 -0.10966595 0.33181069 -0.15252499 -390.7731 0 1072400 -390.7731 -390.7731 -0.085984366 -0.065065673 -0.12289808 -0.069989348 -390.7731 0 1072500 -390.7731 -390.7731 -0.02449084 -0.025804334 -0.029220464 -0.01844772 -390.7731 0 1072600 -390.7731 -390.7731 2.5779401e-05 -0.00043177499 -0.00089485445 0.0014039676 -390.7731 0 1072700 -390.7731 -390.7731 2.32096e-05 2.5714359e-05 2.3457281e-05 2.0457161e-05 -390.7731 0 1072726 -390.7731 -390.7731 -4.7739092e-06 -5.4133578e-06 -3.9274153e-06 -4.9809544e-06 -390.7731 0 Loop time of 0.746656 on 1 procs for 557 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.77306789 -390.773097589 -390.773097589 Force two-norm initial, final = 0.112949 1.03702e-08 Force max component initial, final = 0.0818507 6.43088e-09 Final line search alpha, max atom move = 1 6.43088e-09 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68423 | 0.68423 | 0.68423 | 0.0 | 91.64 Neigh | 0.0044577 | 0.0044577 | 0.0044577 | 0.0 | 0.60 Comm | 0.013522 | 0.013522 | 0.013522 | 0.0 | 1.81 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.08 Other | | 0.04377 | | | 5.86 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1072726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072726 -390.75861 -390.75861 63.261447 9.3429256 67.759384 112.68203 -390.75861 0 1072800 -390.75869 -390.75869 -1.0896059 -0.55764505 -4.9832119 2.2720393 -390.75869 0 1072900 -390.75869 -390.75869 -0.40125475 -0.6341958 -0.35351069 -0.21605777 -390.75869 0 1073000 -390.75869 -390.75869 -1.3455591 -1.7050906 -0.16283796 -2.1687486 -390.75869 0 1073100 -390.75869 -390.75869 -0.077049784 -0.12289735 -0.036170749 -0.072081256 -390.75869 0 1073200 -390.75869 -390.75869 0.00048432233 4.0562731e-05 0.0065716498 -0.0051592456 -390.75869 0 1073300 -390.75869 -390.75869 -3.5355395e-05 0.00035387488 -2.6603224e-05 -0.00043333784 -390.75869 0 1073400 -390.75869 -390.75869 -1.7156817e-07 1.9715761e-07 -6.4582129e-07 -6.6040837e-08 -390.75869 0 1073500 -390.75869 -390.75869 5.9653239e-09 -2.4080275e-09 -2.208394e-08 4.2387939e-08 -390.75869 0 1073554 -390.75869 -390.75869 1.4328021e-09 3.6793742e-09 -5.4907017e-09 6.1097339e-09 -390.75869 0 Loop time of 0.74386 on 1 procs for 828 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 = -390.758606068 -390.758694687 -390.758694687 Force two-norm initial, final = 0.158043 1.2665e-11 Force max component initial, final = 0.133853 7.25748e-12 Final line search alpha, max atom move = 1 7.25748e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6549 | 0.6549 | 0.6549 | 0.0 | 88.04 Neigh | 0.0090599 | 0.0090599 | 0.0090599 | 0.0 | 1.22 Comm | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.59 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.11 Other | | 0.05969 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1073554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073554 -390.72603 -390.72603 140.37465 53.170131 105.45615 262.49768 -390.72603 0 1073600 -390.72648 -390.72648 38.138242 23.392003 31.652914 59.369808 -390.72648 0 1073700 -390.72653 -390.72653 -0.47182695 0.095402091 -1.6025353 0.091652371 -390.72653 0 1073800 -390.72653 -390.72653 -0.21601392 -0.048113159 -0.15746039 -0.44246822 -390.72653 0 1073900 -390.72654 -390.72654 -0.11413232 -0.27833008 -0.06955797 0.0054910827 -390.72654 0 1073974 -390.72654 -390.72654 -0.034703511 -0.081801444 0.017924981 -0.040234069 -390.72654 0 Loop time of 0.817416 on 1 procs for 420 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.726026601 -390.726535007 -390.726535007 Force two-norm initial, final = 0.346028 0.000114532 Force max component initial, final = 0.311841 9.72011e-05 Final line search alpha, max atom move = 1 9.72011e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67933 | 0.67933 | 0.67933 | 0.0 | 83.11 Neigh | 0.066108 | 0.066108 | 0.066108 | 0.0 | 8.09 Comm | 0.011507 | 0.011507 | 0.011507 | 0.0 | 1.41 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.05 Other | | 0.05993 | | | 7.33 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1073974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073974 -390.68286 -390.68286 192.90424 76.658782 118.50221 383.55173 -390.68286 0 1074000 -390.68395 -390.68395 41.417979 11.340513 22.650666 90.262759 -390.68395 0 1074100 -390.68418 -390.68418 3.7304016 3.6878744 3.7947279 3.7086027 -390.68418 0 1074200 -390.68418 -390.68418 -2.1919258 -3.0188746 -2.1535496 -1.4033532 -390.68418 0 1074300 -390.68418 -390.68418 0.22660827 0.21610306 0.32022148 0.14350027 -390.68418 0 1074400 -390.68418 -390.68418 -0.012369933 0.002841617 -0.007985596 -0.031965819 -390.68418 0 1074500 -390.68418 -390.68418 0.0040960339 0.0019560931 -0.0076781021 0.018010111 -390.68418 0 1074600 -390.68418 -390.68418 0.0014741437 0.0011606564 0.0015485589 0.0017132158 -390.68418 0 1074700 -390.68418 -390.68418 2.4841635e-05 3.3930619e-05 2.9373957e-05 1.1220328e-05 -390.68418 0 1074800 -390.68418 -390.68418 2.4155024e-09 2.7750464e-09 9.0440712e-09 -4.5726103e-09 -390.68418 0 1074900 -390.68418 -390.68418 -5.6683652e-09 -8.508113e-09 -9.5510324e-09 1.0540499e-09 -390.68418 0 1074981 -390.68418 -390.68418 7.0669548e-10 1.4820369e-09 -1.3682603e-09 2.0063098e-09 -390.68418 0 Loop time of 1.77368 on 1 procs for 1007 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.682862167 -390.684182966 -390.684182966 Force two-norm initial, final = 0.493687 3.51586e-12 Force max component initial, final = 0.455731 2.38362e-12 Final line search alpha, max atom move = 1 2.38362e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5522 | 1.5522 | 1.5522 | 0.0 | 87.51 Neigh | 0.078913 | 0.078913 | 0.078913 | 0.0 | 4.45 Comm | 0.041344 | 0.041344 | 0.041344 | 0.0 | 2.33 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.06 Other | | 0.09987 | | | 5.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074981 -390.64127 -390.64127 214.44811 96.13003 96.57706 450.63723 -390.64127 0 1075000 -390.64299 -390.64299 -9.9800851 -16.250607 -10.585833 -3.1038149 -390.64299 0 1075100 -390.64343 -390.64343 -0.23352826 -0.92238467 1.1323619 -0.91056201 -390.64343 0 1075200 -390.64345 -390.64345 0.90770159 0.48346512 0.73862601 1.5010137 -390.64345 0 1075300 -390.64345 -390.64345 0.61919686 0.81298932 1.0998926 -0.055291332 -390.64345 0 1075400 -390.64345 -390.64345 -0.093204921 -0.023425498 -0.28335367 0.027164402 -390.64345 0 1075500 -390.64345 -390.64345 -0.072771575 -0.14858795 -0.097237556 0.027510782 -390.64345 0 1075600 -390.64345 -390.64345 -0.067684118 -0.15349538 0.013005198 -0.062562173 -390.64345 0 1075700 -390.64345 -390.64345 0.16646104 0.24315303 0.14608029 0.11014981 -390.64345 0 1075800 -390.64345 -390.64345 -0.0059193813 -0.0049429277 -0.0059987796 -0.0068164365 -390.64345 0 1075900 -390.64345 -390.64345 -0.010580089 -0.015829186 -0.011588646 -0.0043224348 -390.64345 0 1076000 -390.64345 -390.64345 -0.01123329 0.001379564 -0.020206007 -0.014873426 -390.64345 0 1076100 -390.64345 -390.64345 0.0024193573 0.00088613219 0.0055648933 0.00080704657 -390.64345 0 1076200 -390.64345 -390.64345 2.7407109e-05 -9.2143014e-06 1.1338711e-05 8.0096918e-05 -390.64345 0 1076300 -390.64345 -390.64345 1.93558e-09 -1.2193359e-07 1.8186092e-07 -5.4120583e-08 -390.64345 0 1076400 -390.64345 -390.64345 9.1910453e-09 2.7670759e-09 1.5237912e-08 9.5681485e-09 -390.64345 0 1076452 -390.64345 -390.64345 1.2019954e-08 1.2446315e-08 -7.1665859e-09 3.0780133e-08 -390.64345 0 Loop time of 2.35619 on 1 procs for 1471 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.641266103 -390.643451889 -390.643451889 Force two-norm initial, final = 0.571381 4.05388e-11 Force max component initial, final = 0.535584 3.65779e-11 Final line search alpha, max atom move = 1 3.65779e-11 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0475 | 2.0475 | 2.0475 | 0.0 | 86.90 Neigh | 0.078148 | 0.078148 | 0.078148 | 0.0 | 3.32 Comm | 0.075577 | 0.075577 | 0.075577 | 0.0 | 3.21 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0019708 | 0.0019708 | 0.0019708 | 0.0 | 0.08 Other | | 0.1527 | | | 6.48 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 100 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 : 1076452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076452 -390.61085 -390.61085 117.50056 -1.5447565 63.880956 290.16549 -390.61085 0 1076500 -390.61152 -390.61152 -19.80326 -14.524041 -20.553031 -24.332709 -390.61152 0 1076600 -390.61156 -390.61156 -0.04184661 -0.8172389 1.1512153 -0.45951628 -390.61156 0 1076700 -390.61156 -390.61156 0.10462977 0.12570778 0.10087017 0.087311351 -390.61156 0 1076800 -390.61156 -390.61156 0.031124253 0.015820127 0.037049691 0.040502942 -390.61156 0 1076900 -390.61156 -390.61156 -0.010221642 -0.011486959 -0.008169873 -0.011008094 -390.61156 0 1077000 -390.61156 -390.61156 -0.0028513119 -0.0031255188 -0.0026501436 -0.0027782732 -390.61156 0 1077100 -390.61156 -390.61156 -0.00044495492 -0.0009607618 -0.00070688203 0.00033277909 -390.61156 0 1077200 -390.61156 -390.61156 -2.3303313e-05 -2.880774e-05 -2.5485676e-05 -1.5616524e-05 -390.61156 0 1077300 -390.61156 -390.61156 -4.345321e-07 -1.1605897e-06 -1.8166842e-06 1.6736776e-06 -390.61156 0 1077400 -390.61156 -390.61156 -2.0528696e-08 7.2088494e-09 -4.418295e-08 -2.4611986e-08 -390.61156 0 1077500 -390.61156 -390.61156 1.0791034e-09 7.6130878e-10 1.3229784e-09 1.153023e-09 -390.61156 0 1077551 -390.61156 -390.61156 -2.6030207e-09 -4.330116e-09 -3.8962867e-09 4.1734065e-10 -390.61156 0 Loop time of 1.47195 on 1 procs for 1099 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.610847691 -390.611560243 -390.611560243 Force two-norm initial, final = 0.35956 7.04954e-12 Force max component initial, final = 0.344977 5.14927e-12 Final line search alpha, max atom move = 1 5.14927e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 86.37 Neigh | 0.03352 | 0.03352 | 0.03352 | 0.0 | 2.28 Comm | 0.044065 | 0.044065 | 0.044065 | 0.0 | 2.99 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.08 Other | | 0.1216 | | | 8.26 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 70 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 : 1077551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077551 -390.58289 -390.58289 -60.66708 -215.18328 36.103679 -2.9216444 -390.58289 0 1077600 -390.58299 -390.58299 0.28566629 0.74539893 -0.83222824 0.94382819 -390.58299 0 1077700 -390.58299 -390.58299 -0.0047318256 0.0024241945 -0.010682585 -0.0059370859 -390.58299 0 1077800 -390.58299 -390.58299 -0.0010174583 0.0066975809 -0.013752996 0.0040030403 -390.58299 0 1077900 -390.58299 -390.58299 -0.00010308974 -0.00070501416 -0.0011704122 0.0015661571 -390.58299 0 1077991 -390.58299 -390.58299 3.7473821e-07 2.1772412e-07 2.6887257e-07 6.3761795e-07 -390.58299 0 Loop time of 0.487473 on 1 procs for 440 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.582889271 -390.582993114 -390.582993114 Force two-norm initial, final = 0.261332 9.73559e-10 Force max component initial, final = 0.255873 7.58076e-10 Final line search alpha, max atom move = 1 7.58076e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43978 | 0.43978 | 0.43978 | 0.0 | 90.22 Neigh | 0.0052726 | 0.0052726 | 0.0052726 | 0.0 | 1.08 Comm | 0.010263 | 0.010263 | 0.010263 | 0.0 | 2.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.09 Other | | 0.03165 | | | 6.49 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1077991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077991 -390.55544 -390.55544 -98.155523 -244.15094 17.372161 -67.687789 -390.55544 0 1078000 -390.55561 -390.55561 19.80247 20.238604 17.060515 22.108292 -390.55561 0 1078100 -390.55565 -390.55565 -0.6064543 -0.46969397 -0.73569917 -0.61396975 -390.55565 0 1078200 -390.55565 -390.55565 -0.17045631 -0.12315154 -0.39228197 0.0040645814 -390.55565 0 1078300 -390.55565 -390.55565 -0.14924782 -0.14572589 -0.21987839 -0.082139183 -390.55565 0 1078400 -390.55565 -390.55565 0.0077450483 -0.012701952 0.013463449 0.022473648 -390.55565 0 1078500 -390.55565 -390.55565 6.0099584e-05 -8.750742e-05 0.00026014977 7.6563982e-06 -390.55565 0 1078600 -390.55565 -390.55565 5.4608643e-06 -3.440214e-05 4.430308e-05 6.4816533e-06 -390.55565 0 1078700 -390.55565 -390.55565 9.3245195e-08 9.6623586e-08 7.8281135e-08 1.0483086e-07 -390.55565 0 1078800 -390.55565 -390.55565 1.0044651e-08 -2.909156e-08 4.8655951e-08 1.0569562e-08 -390.55565 0 1078890 -390.55565 -390.55565 2.5878449e-10 1.1357887e-09 -7.1592392e-11 -2.8784278e-10 -390.55565 0 Loop time of 0.911514 on 1 procs for 899 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555440238 -390.55565138 -390.55565138 Force two-norm initial, final = 0.305475 2.05188e-12 Force max component initial, final = 0.290295 1.35069e-12 Final line search alpha, max atom move = 1 1.35069e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78604 | 0.78604 | 0.78604 | 0.0 | 86.24 Neigh | 0.011469 | 0.011469 | 0.011469 | 0.0 | 1.26 Comm | 0.033983 | 0.033983 | 0.033983 | 0.0 | 3.73 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.10 Other | | 0.07888 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1078890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078890 -390.53006 -390.53006 -41.124814 -131.55663 12.054101 -3.8719134 -390.53006 0 1078900 -390.53009 -390.53009 2.4377941 2.4952464 3.9375657 0.88057009 -390.53009 0 1079000 -390.5301 -390.5301 -0.062301814 -0.05191755 -0.057913369 -0.077074522 -390.5301 0 1079100 -390.5301 -390.5301 0.0014644139 -0.03472334 0.0036285084 0.035488073 -390.5301 0 1079200 -390.5301 -390.5301 0.018634204 0.029480618 0.010534538 0.015887455 -390.5301 0 1079300 -390.5301 -390.5301 -3.4080561e-05 -3.0048152e-05 -4.7629364e-05 -2.4564165e-05 -390.5301 0 1079400 -390.5301 -390.5301 -8.0804944e-08 3.2019431e-08 4.1398459e-07 -6.8841885e-07 -390.5301 0 1079484 -390.5301 -390.5301 4.907828e-08 -4.4190925e-08 5.0044997e-08 1.4138077e-07 -390.5301 0 Loop time of 0.649814 on 1 procs for 594 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53006126 -390.530096369 -390.530096369 Force two-norm initial, final = 0.158148 1.94739e-10 Force max component initial, final = 0.1564 1.68063e-10 Final line search alpha, max atom move = 1 1.68063e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57691 | 0.57691 | 0.57691 | 0.0 | 88.78 Neigh | 0.0028334 | 0.0028334 | 0.0028334 | 0.0 | 0.44 Comm | 0.013775 | 0.013775 | 0.013775 | 0.0 | 2.12 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.09 Other | | 0.05558 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1079484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079484 -390.50753 -390.50753 58.00487 48.258616 13.705821 112.05017 -390.50753 0 1079500 -390.50761 -390.50761 -12.100156 -23.42671 -1.2208609 -11.652896 -390.50761 0 1079600 -390.50763 -390.50763 -0.17165532 -0.72798934 0.28213385 -0.069110472 -390.50763 0 1079700 -390.50763 -390.50763 -0.14808834 0.052766878 -0.083721358 -0.41331054 -390.50763 0 1079800 -390.50763 -390.50763 -0.34504505 -0.23399615 -0.58715651 -0.2139825 -390.50763 0 1079900 -390.50763 -390.50763 -0.013623035 -0.083439473 0.050370578 -0.0078002097 -390.50763 0 1080000 -390.50763 -390.50763 -0.027582756 -0.0069881054 -0.042332115 -0.033428048 -390.50763 0 1080100 -390.50763 -390.50763 -0.00031257715 -0.00021875879 -0.0005520234 -0.00016694927 -390.50763 0 1080200 -390.50763 -390.50763 3.0549817e-05 3.6302833e-05 3.342872e-05 2.1917897e-05 -390.50763 0 1080300 -390.50763 -390.50763 -5.3286668e-07 -5.3449567e-07 -5.0615038e-07 -5.5795398e-07 -390.50763 0 1080329 -390.50763 -390.50763 -4.3289268e-09 2.0379632e-07 -3.1296927e-08 -1.8548617e-07 -390.50763 0 Loop time of 1.04105 on 1 procs for 845 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507528601 -390.507633766 -390.507633766 Force two-norm initial, final = 0.148508 3.30744e-10 Force max component initial, final = 0.133203 2.42278e-10 Final line search alpha, max atom move = 1 2.42278e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91398 | 0.91398 | 0.91398 | 0.0 | 87.79 Neigh | 0.011181 | 0.011181 | 0.011181 | 0.0 | 1.07 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 1.95 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.08 Other | | 0.09454 | | | 9.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1080329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080329 -390.49019 -390.49019 135.48739 198.78368 9.5074787 198.17099 -390.49019 0 1080400 -390.49063 -390.49063 7.2007422 10.651755 2.8726822 8.0777891 -390.49063 0 1080500 -390.49064 -390.49064 -0.075081973 0.059819951 -0.15517952 -0.12988635 -390.49064 0 1080600 -390.49064 -390.49064 -0.033398419 -0.10832597 -0.066450018 0.074580733 -390.49064 0 1080700 -390.49064 -390.49064 -0.06182307 -0.14315037 -0.14692903 0.10461019 -390.49064 0 1080789 -390.49064 -390.49064 -0.0084493585 -0.012805181 -0.0081809376 -0.0043619565 -390.49064 0 Loop time of 0.443621 on 1 procs for 460 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.490192051 -390.490642996 -390.490642996 Force two-norm initial, final = 0.338772 2.06725e-05 Force max component initial, final = 0.236329 1.52233e-05 Final line search alpha, max atom move = 1 1.52233e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36648 | 0.36648 | 0.36648 | 0.0 | 82.61 Neigh | 0.030414 | 0.030414 | 0.030414 | 0.0 | 6.86 Comm | 0.01191 | 0.01191 | 0.01191 | 0.0 | 2.68 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03429 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1080789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080789 -390.48106 -390.48106 129.30702 226.01864 -10.299321 172.20174 -390.48106 0 1080800 -390.48132 -390.48132 -110.4695 -97.400408 -150.3603 -83.647777 -390.48132 0 1080900 -390.48144 -390.48144 -0.21643788 -1.1626235 1.7009969 -1.1876871 -390.48144 0 1081000 -390.48144 -390.48144 0.17960559 0.32419861 0.1001011 0.11451707 -390.48144 0 1081100 -390.48144 -390.48144 0.47624702 0.98359584 0.45311694 -0.0079717133 -390.48144 0 1081200 -390.48144 -390.48144 0.035772781 0.046438709 0.038319635 0.022559998 -390.48144 0 1081300 -390.48144 -390.48144 0.02976855 0.0081480361 0.019485332 0.061672282 -390.48144 0 1081400 -390.48144 -390.48144 0.0071393537 0.0075129432 0.018991691 -0.005086573 -390.48144 0 1081500 -390.48144 -390.48144 5.3067736e-05 0.0010276561 -0.00090647877 3.80259e-05 -390.48144 0 1081579 -390.48144 -390.48144 -1.033233e-06 4.1496234e-06 1.0477158e-06 -8.2970383e-06 -390.48144 0 Loop time of 0.910729 on 1 procs for 790 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481063417 -390.481438094 -390.481438094 Force two-norm initial, final = 0.341194 2.73336e-08 Force max component initial, final = 0.268761 9.86693e-09 Final line search alpha, max atom move = 1 9.86693e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8107 | 0.8107 | 0.8107 | 0.0 | 89.02 Neigh | 0.017984 | 0.017984 | 0.017984 | 0.0 | 1.97 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 2.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.06021 | | | 6.61 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 40 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 : 1081579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081579 -390.48177 -390.48177 -7.6882267 69.173469 -43.114566 -49.123583 -390.48177 0 1081600 -390.48186 -390.48186 -0.48735342 -15.243566 -6.3969751 20.17848 -390.48186 0 1081700 -390.48187 -390.48187 -0.27707156 -0.19883974 -0.4118754 -0.22049956 -390.48187 0 1081800 -390.48187 -390.48187 -0.24332708 -0.37955831 -0.016104375 -0.33431854 -390.48187 0 1081900 -390.48187 -390.48187 -0.13442719 -0.065126242 -0.27446218 -0.063693149 -390.48187 0 1081930 -390.48187 -390.48187 -0.077920762 -0.086644511 -0.066563066 -0.080554708 -390.48187 0 Loop time of 0.496704 on 1 procs for 351 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481771337 -390.481870603 -390.481870603 Force two-norm initial, final = 0.116731 0.000216987 Force max component initial, final = 0.082272 0.000103039 Final line search alpha, max atom move = 1 0.000103039 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43746 | 0.43746 | 0.43746 | 0.0 | 88.07 Neigh | 0.011208 | 0.011208 | 0.011208 | 0.0 | 2.26 Comm | 0.0092626 | 0.0092626 | 0.0092626 | 0.0 | 1.86 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.07 Other | | 0.03833 | | | 7.72 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1081930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081930 -390.49495 -390.49495 -148.48472 -87.585418 -71.143976 -286.72477 -390.49495 0 1082000 -390.49653 -390.49653 -18.325147 -9.9859968 -17.448698 -27.540746 -390.49653 0 1082100 -390.4966 -390.4966 0.51269692 0.43645077 1.2020579 -0.10041793 -390.4966 0 1082200 -390.4966 -390.4966 0.82990563 -0.20156125 0.3486854 2.3425928 -390.4966 0 1082300 -390.4966 -390.4966 0.10946396 -0.13710185 0.39105997 0.074433751 -390.4966 0 1082400 -390.4966 -390.4966 0.032261975 0.024220252 0.040620883 0.031944789 -390.4966 0 1082500 -390.4966 -390.4966 0.0029640828 0.0031444594 0.0020804895 0.0036672996 -390.4966 0 1082600 -390.4966 -390.4966 0.00041665613 -5.8896258e-05 0.00091346325 0.00039540141 -390.4966 0 1082700 -390.4966 -390.4966 2.5537272e-07 6.9002132e-07 -2.8150549e-07 3.5760233e-07 -390.4966 0 1082800 -390.4966 -390.4966 -2.1961777e-08 -2.8148674e-08 -1.7419522e-08 -2.0317134e-08 -390.4966 0 1082853 -390.4966 -390.4966 3.9744723e-11 -1.0561044e-09 1.4097785e-09 -2.3443988e-10 -390.4966 0 Loop time of 1.14469 on 1 procs for 923 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494946423 -390.496598325 -390.496598325 Force two-norm initial, final = 0.380925 2.86901e-12 Force max component initial, final = 0.341004 1.67589e-12 Final line search alpha, max atom move = 1 1.67589e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0088 | 1.0088 | 1.0088 | 0.0 | 88.13 Neigh | 0.025937 | 0.025937 | 0.025937 | 0.0 | 2.27 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 2.18 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.09 Other | | 0.08384 | | | 7.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1082853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082853 -390.51952 -390.51952 -128.85586 -45.768989 -82.040249 -258.75835 -390.51952 0 1082900 -390.52052 -390.52052 24.14783 55.913817 13.882726 2.6469471 -390.52052 0 1083000 -390.52059 -390.52059 -1.4935864 3.9991695 -3.0959889 -5.3839397 -390.52059 0 1083100 -390.52059 -390.52059 -0.16992136 -0.34535668 -0.17889339 0.014486001 -390.52059 0 1083200 -390.52059 -390.52059 0.0063915713 -9.9139487e-06 0.0092214766 0.0099631512 -390.52059 0 1083300 -390.52059 -390.52059 0.0012030107 -0.0060187147 -0.0023966781 0.012024425 -390.52059 0 1083400 -390.52059 -390.52059 0.00085707435 0.0018156593 -0.0014758487 0.0022314125 -390.52059 0 1083500 -390.52059 -390.52059 0.00034713547 0.00017364574 0.00037556294 0.00049219773 -390.52059 0 1083600 -390.52059 -390.52059 -2.0965976e-06 -1.852709e-05 1.9056023e-05 -6.8187255e-06 -390.52059 0 1083700 -390.52059 -390.52059 1.0195596e-07 9.4544954e-08 1.3250408e-07 7.8818834e-08 -390.52059 0 1083764 -390.52059 -390.52059 1.0683605e-09 1.1246419e-09 8.8866138e-10 1.1917782e-09 -390.52059 0 Loop time of 0.935543 on 1 procs for 911 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519522435 -390.520593052 -390.520593052 Force two-norm initial, final = 0.338977 3.11805e-12 Force max component initial, final = 0.307647 1.41704e-12 Final line search alpha, max atom move = 1 1.41704e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81687 | 0.81687 | 0.81687 | 0.0 | 87.31 Neigh | 0.026943 | 0.026943 | 0.026943 | 0.0 | 2.88 Comm | 0.022926 | 0.022926 | 0.022926 | 0.0 | 2.45 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.10 Other | | 0.06766 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 1083764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083764 -390.54164 -390.54164 -69.35831 14.317278 -77.323683 -145.06852 -390.54164 0 1083800 -390.5419 -390.5419 -1.2574635 5.9158062 -10.318058 0.62986103 -390.5419 0 1083900 -390.54193 -390.54193 0.88015596 1.1186377 0.06683175 1.4549984 -390.54193 0 1084000 -390.54193 -390.54193 0.087720441 0.04909332 0.16494199 0.049126013 -390.54193 0 1084100 -390.54193 -390.54193 0.10145687 0.083556747 0.22298159 -0.0021677286 -390.54193 0 1084200 -390.54193 -390.54193 0.013588269 0.015489812 0.020638469 0.0046365261 -390.54193 0 1084300 -390.54193 -390.54193 0.0070932543 0.0083495039 0.010819318 0.0021109413 -390.54193 0 1084400 -390.54193 -390.54193 0.0018227324 0.001870218 0.0014909231 0.0021070561 -390.54193 0 1084500 -390.54193 -390.54193 -0.0026481591 -0.0027338853 -0.002887629 -0.0023229628 -390.54193 0 1084600 -390.54193 -390.54193 -8.9031961e-08 2.98447e-08 2.2933409e-07 -5.2627467e-07 -390.54193 0 1084700 -390.54193 -390.54193 -3.2269663e-08 7.8028323e-07 3.7769601e-08 -9.1486182e-07 -390.54193 0 1084800 -390.54193 -390.54193 -3.1892715e-08 -4.0398156e-08 -1.510843e-08 -4.017156e-08 -390.54193 0 1084900 -390.54193 -390.54193 -7.150261e-10 -1.6624281e-09 -3.490269e-09 3.0076188e-09 -390.54193 0 1084912 -390.54193 -390.54193 2.0388054e-09 1.1213556e-09 -4.6231913e-13 4.9955228e-09 -390.54193 0 Loop time of 1.68773 on 1 procs for 1148 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541640874 -390.541930285 -390.541930285 Force two-norm initial, final = 0.201627 6.31905e-12 Force max component initial, final = 0.172436 5.93821e-12 Final line search alpha, max atom move = 1 5.93821e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4741 | 1.4741 | 1.4741 | 0.0 | 87.34 Neigh | 0.0064526 | 0.0064526 | 0.0064526 | 0.0 | 0.38 Comm | 0.028083 | 0.028083 | 0.028083 | 0.0 | 1.66 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.07 Other | | 0.1776 | | | 10.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1084912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084912 -390.55208 -390.55208 -27.082302 39.612729 -66.783339 -54.076297 -390.55208 0 1085000 -390.55212 -390.55212 -0.62586528 0.07381487 -1.3198447 -0.63156599 -390.55212 0 1085100 -390.55212 -390.55212 -0.028732499 -0.0101995 -0.019395879 -0.056602119 -390.55212 0 1085200 -390.55212 -390.55212 -0.10094174 -0.2201095 -0.057909555 -0.024806148 -390.55212 0 1085300 -390.55212 -390.55212 -0.047482404 0.0011959178 -0.051565821 -0.092077309 -390.55212 0 1085400 -390.55212 -390.55212 -9.4473164e-07 -2.9839382e-05 -0.00018478337 0.00021178856 -390.55212 0 1085500 -390.55212 -390.55212 -4.3470436e-07 -3.7508461e-07 -4.640801e-08 -8.8262046e-07 -390.55212 0 1085600 -390.55212 -390.55212 -7.3472328e-08 -2.522915e-08 -1.2595061e-07 -6.9237226e-08 -390.55212 0 1085700 -390.55212 -390.55212 -1.7523936e-08 -3.4722666e-08 1.6835084e-08 -3.4684226e-08 -390.55212 0 1085726 -390.55212 -390.55212 2.3469671e-11 -1.1072245e-09 -7.1775378e-10 1.8953872e-09 -390.55212 0 Loop time of 0.888003 on 1 procs for 814 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552082021 -390.552124167 -390.552124167 Force two-norm initial, final = 0.113699 3.64818e-12 Force max component initial, final = 0.0793731 2.25273e-12 Final line search alpha, max atom move = 1 2.25273e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76796 | 0.76796 | 0.76796 | 0.0 | 86.48 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 1.92 Comm | 0.020506 | 0.020506 | 0.020506 | 0.0 | 2.31 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.10 Other | | 0.08145 | | | 9.17 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1085726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085726 -390.54613 -390.54613 15.981841 66.361936 -49.882235 31.46582 -390.54613 0 1085800 -390.54615 -390.54615 0.55221979 0.35581345 0.38755061 0.91329531 -390.54615 0 1085900 -390.54615 -390.54615 0.24067771 0.19817939 0.10441584 0.4194379 -390.54615 0 1086000 -390.54615 -390.54615 0.18518378 0.32810531 0.11540287 0.11204317 -390.54615 0 1086100 -390.54615 -390.54615 -0.10922345 -0.097058307 0.088780467 -0.31939251 -390.54615 0 1086200 -390.54615 -390.54615 0.0089238768 0.013162919 -0.051997693 0.065606404 -390.54615 0 1086300 -390.54615 -390.54615 -0.0040533861 -0.006678516 -0.020881883 0.015400241 -390.54615 0 1086400 -390.54615 -390.54615 -0.00019026229 -0.0034222071 0.0023980638 0.0004533565 -390.54615 0 1086500 -390.54615 -390.54615 -1.0657568e-05 -1.563803e-05 -8.907253e-06 -7.4274222e-06 -390.54615 0 1086503 -390.54615 -390.54615 -4.5757908e-06 -9.7588141e-06 -4.0671299e-05 3.6702741e-05 -390.54615 0 Loop time of 0.859135 on 1 procs for 777 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546126627 -390.546145379 -390.546145379 Force two-norm initial, final = 0.105969 1.06051e-07 Force max component initial, final = 0.0788687 4.83421e-08 Final line search alpha, max atom move = 1 4.83421e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 87.41 Neigh | 0.0024891 | 0.0024891 | 0.0024891 | 0.0 | 0.29 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 2.38 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.08413 | | | 9.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1086503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086503 -390.52042 -390.52042 73.637088 97.140843 -28.065903 151.83632 -390.52042 0 1086600 -390.52074 -390.52074 -0.35396034 -0.5015925 0.096654129 -0.65694264 -390.52074 0 1086700 -390.52074 -390.52074 0.5020171 0.9852099 -0.064056822 0.58489821 -390.52074 0 1086800 -390.52074 -390.52074 0.02060056 -0.20942415 0.32780344 -0.056577611 -390.52074 0 1086900 -390.52074 -390.52074 0.23414355 0.23534648 0.060886193 0.40619797 -390.52074 0 1087000 -390.52074 -390.52074 -0.0033949085 0.0014864944 -0.0015501331 -0.010121087 -390.52074 0 1087100 -390.52074 -390.52074 -0.0080798473 -0.0087435756 -0.0063873389 -0.0091086273 -390.52074 0 1087200 -390.52074 -390.52074 0.00039201237 0.00036663032 0.00062751908 0.00018188772 -390.52074 0 1087300 -390.52074 -390.52074 -1.2232421e-05 -1.2920122e-05 -1.2167653e-05 -1.1609489e-05 -390.52074 0 1087385 -390.52074 -390.52074 1.6028163e-10 2.7099174e-08 -6.7252899e-09 -1.989304e-08 -390.52074 0 Loop time of 1.21461 on 1 procs for 882 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520424917 -390.52074185 -390.52074185 Force two-norm initial, final = 0.222311 4.61077e-11 Force max component initial, final = 0.180457 3.22093e-11 Final line search alpha, max atom move = 1 3.22093e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0648 | 1.0648 | 1.0648 | 0.0 | 87.66 Neigh | 0.0089209 | 0.0089209 | 0.0089209 | 0.0 | 0.73 Comm | 0.041081 | 0.041081 | 0.041081 | 0.0 | 3.38 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.09 Other | | 0.09858 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1087385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087385 -390.47252 -390.47252 155.45192 130.50979 3.9820996 331.86386 -390.47252 0 1087400 -390.47382 -390.47382 -187.18217 -269.06622 -206.82775 -85.65255 -390.47382 0 1087500 -390.47419 -390.47419 -1.7379298 -2.328625 -0.99931189 -1.8858524 -390.47419 0 1087600 -390.47419 -390.47419 0.68611298 0.50162429 -0.22784646 1.7845611 -390.47419 0 1087700 -390.47419 -390.47419 -0.28814653 -0.24373541 -0.24285521 -0.37784896 -390.47419 0 1087800 -390.47419 -390.47419 -0.030362508 0.0047714372 -0.085647694 -0.010211268 -390.47419 0 1087900 -390.47419 -390.47419 0.0068767675 0.025509035 -0.017262929 0.012384197 -390.47419 0 1088000 -390.47419 -390.47419 -0.0042213953 -0.0078444136 0.014840532 -0.019660304 -390.47419 0 1088100 -390.47419 -390.47419 0.0014365975 0.0015960916 0.0018528605 0.00086084048 -390.47419 0 1088200 -390.47419 -390.47419 -1.952295e-05 1.2041695e-05 -2.8559287e-05 -4.2051257e-05 -390.47419 0 1088300 -390.47419 -390.47419 2.0841049e-06 9.5691749e-06 1.3075772e-05 -1.6392632e-05 -390.47419 0 1088400 -390.47419 -390.47419 1.4090136e-06 1.3565695e-06 1.9387289e-06 9.3174233e-07 -390.47419 0 1088500 -390.47419 -390.47419 9.8134629e-09 4.5455433e-09 -3.3551845e-08 5.844669e-08 -390.47419 0 1088600 -390.47419 -390.47419 -1.9702473e-09 -1.8580547e-08 1.3657865e-08 -9.8805992e-10 -390.47419 0 1088672 -390.47419 -390.47419 3.0366737e-10 2.9699102e-10 4.1599709e-10 1.9801401e-10 -390.47419 0 Loop time of 2.11462 on 1 procs for 1287 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472520169 -390.474192215 -390.474192215 Force two-norm initial, final = 0.438443 8.51879e-13 Force max component initial, final = 0.394466 4.94653e-13 Final line search alpha, max atom move = 1 4.94653e-13 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8221 | 1.8221 | 1.8221 | 0.0 | 86.17 Neigh | 0.037731 | 0.037731 | 0.037731 | 0.0 | 1.78 Comm | 0.068413 | 0.068413 | 0.068413 | 0.0 | 3.24 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.07 Other | | 0.1846 | | | 8.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 52 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 : 1088672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088672 -390.40866 -390.40866 228.33495 104.94938 45.80715 534.24832 -390.40866 0 1088700 -390.41329 -390.41329 20.186342 26.920066 10.938247 22.700713 -390.41329 0 1088800 -390.41411 -390.41411 -12.471106 -9.991977 -15.004886 -12.416457 -390.41411 0 1088900 -390.41417 -390.41417 -1.8223815 -4.0533982 -0.78650076 -0.62724564 -390.41417 0 1089000 -390.41417 -390.41417 0.080813089 0.14869649 0.025246938 0.068495842 -390.41417 0 1089100 -390.41417 -390.41417 0.0082765471 0.015505 0.015477571 -0.0061529291 -390.41417 0 1089200 -390.41417 -390.41417 -0.00024924498 0.0016929857 -0.00092795106 -0.0015127696 -390.41417 0 1089298 -390.41417 -390.41417 -6.0057579e-05 -6.1617782e-05 -5.8183369e-05 -6.0371587e-05 -390.41417 0 Loop time of 0.663588 on 1 procs for 626 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.408658679 -390.414172999 -390.414172999 Force two-norm initial, final = 0.67599 1.43172e-07 Force max component initial, final = 0.635208 7.33177e-08 Final line search alpha, max atom move = 1 7.33177e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5574 | 0.5574 | 0.5574 | 0.0 | 84.00 Neigh | 0.041288 | 0.041288 | 0.041288 | 0.0 | 6.22 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.61 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.0468 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 104 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 : 1089298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089298 -390.35077 -390.35077 328.89846 121.94902 120.02744 744.71892 -390.35077 0 1089300 -390.35122 -390.35122 -36.827224 11.811834 23.426152 -145.71966 -390.35122 0 1089400 -390.36863 -390.36863 -14.431349 -7.6464038 -10.421639 -25.226005 -390.36863 0 1089500 -390.36905 -390.36905 -5.0732164 -6.1796643 -8.0201885 -1.0197965 -390.36905 0 1089600 -390.36906 -390.36906 0.14397354 -0.15918116 0.43170585 0.15939593 -390.36906 0 1089700 -390.36906 -390.36906 0.087726028 0.11164976 0.068894302 0.082634021 -390.36906 0 1089800 -390.36906 -390.36906 0.20774312 0.36263324 0.18118593 0.079410173 -390.36906 0 1089900 -390.36906 -390.36906 0.055241044 0.025958438 0.068391452 0.071373242 -390.36906 0 1090000 -390.36906 -390.36906 0.034041829 0.032918871 0.032365632 0.036840983 -390.36906 0 1090100 -390.36906 -390.36906 0.053229886 0.091442621 0.059097939 0.0091490985 -390.36906 0 1090200 -390.36906 -390.36906 0.009570884 0.022840763 0.0094996299 -0.0036277412 -390.36906 0 1090300 -390.36906 -390.36906 0.0024183438 0.0043149999 -0.00025438251 0.003194414 -390.36906 0 1090400 -390.36906 -390.36906 -1.5407022e-05 0.00059886153 -0.0003613338 -0.0002837488 -390.36906 0 1090500 -390.36906 -390.36906 2.1964706e-07 -1.3996597e-05 -2.8663676e-05 4.3319214e-05 -390.36906 0 1090574 -390.36906 -390.36906 -1.579737e-07 -4.115411e-06 1.3173015e-06 2.3241884e-06 -390.36906 0 Loop time of 1.35271 on 1 procs for 1276 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350770228 -390.369058795 -390.369058795 Force two-norm initial, final = 0.948041 5.89219e-09 Force max component initial, final = 0.885976 4.90493e-09 Final line search alpha, max atom move = 1 4.90493e-09 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1203 | 1.1203 | 1.1203 | 0.0 | 82.82 Neigh | 0.054911 | 0.054911 | 0.054911 | 0.0 | 4.06 Comm | 0.049196 | 0.049196 | 0.049196 | 0.0 | 3.64 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.09 Other | | 0.1268 | | | 9.38 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090574 -390.34117 -390.34117 186.51933 51.805023 96.101067 411.6519 -390.34117 0 1090600 -390.34505 -390.34505 -27.665766 -47.482968 -19.104474 -16.409856 -390.34505 0 1090700 -390.34554 -390.34554 -2.4159552 -0.99990145 3.0264615 -9.2744256 -390.34554 0 1090800 -390.34555 -390.34555 0.22208785 -0.26878891 0.9616096 -0.026557128 -390.34555 0 1090900 -390.34555 -390.34555 -0.20122486 -0.20293114 -0.39645756 -0.0042858671 -390.34555 0 1091000 -390.34555 -390.34555 0.069008481 0.13170114 -0.0096932134 0.085017517 -390.34555 0 1091100 -390.34555 -390.34555 0.064820065 0.025906662 0.098014626 0.070538908 -390.34555 0 1091200 -390.34555 -390.34555 0.12180017 0.18463659 0.051422185 0.12934174 -390.34555 0 1091300 -390.34555 -390.34555 0.24659702 0.036993915 0.34695581 0.35584132 -390.34555 0 1091400 -390.34555 -390.34555 0.034035581 0.016096624 0.053049598 0.032960521 -390.34555 0 1091500 -390.34555 -390.34555 0.0087515889 -0.0026540623 0.020931031 0.0079777978 -390.34555 0 1091600 -390.34555 -390.34555 0.0042329647 0.0067440546 0.003248598 0.0027062415 -390.34555 0 1091700 -390.34555 -390.34555 0.0011851962 0.0006067936 -0.0037892985 0.0067380936 -390.34555 0 1091800 -390.34555 -390.34555 2.9472148e-05 -9.8078104e-05 0.00021811991 -3.1625368e-05 -390.34555 0 1091900 -390.34555 -390.34555 3.6528677e-07 5.3625723e-07 -2.3701052e-08 5.8330414e-07 -390.34555 0 1092000 -390.34555 -390.34555 3.7918124e-07 4.5516103e-07 3.3957824e-07 3.4280445e-07 -390.34555 0 1092089 -390.34555 -390.34555 2.390545e-08 2.6558395e-08 2.9707375e-08 1.5450582e-08 -390.34555 0 Loop time of 1.54684 on 1 procs for 1515 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.341170328 -390.345549919 -390.345549919 Force two-norm initial, final = 0.537579 5.17179e-11 Force max component initial, final = 0.490464 3.54087e-11 Final line search alpha, max atom move = 1 3.54087e-11 Iterations, force evaluations = 1515 3029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 84.86 Neigh | 0.04115 | 0.04115 | 0.04115 | 0.0 | 2.66 Comm | 0.050823 | 0.050823 | 0.050823 | 0.0 | 3.29 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.02 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.10 Other | | 0.1403 | | | 9.07 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092089 -390.31673 -390.31673 -19.312301 -141.69823 17.668078 66.093253 -390.31673 0 1092100 -390.31723 -390.31723 -8.114673 -19.958135 46.992874 -51.378758 -390.31723 0 1092200 -390.3173 -390.3173 -0.59784649 -0.47838135 -0.62392487 -0.69123326 -390.3173 0 1092300 -390.3173 -390.3173 -0.12467964 -0.0071816783 -0.12122603 -0.2456312 -390.3173 0 1092400 -390.3173 -390.3173 -0.0961508 0.035150291 0.012248195 -0.33585089 -390.3173 0 1092500 -390.3173 -390.3173 -0.025525466 -0.049670393 0.0039830707 -0.030889075 -390.3173 0 1092600 -390.3173 -390.3173 -0.0040162093 0.00070192742 -0.0083561635 -0.0043943918 -390.3173 0 1092700 -390.3173 -390.3173 -0.0043058443 0.00097568207 -0.0084547494 -0.0054384654 -390.3173 0 1092800 -390.3173 -390.3173 -1.4937638e-05 -0.00021633324 0.00025712524 -8.5604913e-05 -390.3173 0 1092801 -390.3173 -390.3173 0.00051490564 0.0022814511 -0.0017061589 0.00096942468 -390.3173 0 Loop time of 0.81167 on 1 procs for 712 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.316729718 -390.317297785 -390.317297785 Force two-norm initial, final = 0.20451 3.77432e-06 Force max component initial, final = 0.168903 2.72003e-06 Final line search alpha, max atom move = 1 2.72003e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71397 | 0.71397 | 0.71397 | 0.0 | 87.96 Neigh | 0.0076909 | 0.0076909 | 0.0076909 | 0.0 | 0.95 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.18 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.07138 | | | 8.79 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1092801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092801 -390.27912 -390.27912 -37.623397 -155.48929 -0.8241693 43.443271 -390.27912 0 1092900 -390.27965 -390.27965 2.3921833 4.5989716 3.2498904 -0.67231216 -390.27965 0 1093000 -390.27965 -390.27965 -0.11582607 -0.28296059 -0.027897351 -0.036620266 -390.27965 0 1093100 -390.27965 -390.27965 -0.053078846 0.048493692 0.02047181 -0.22820204 -390.27965 0 1093200 -390.27965 -390.27965 3.1778397e-05 -0.010869872 -0.050606513 0.061571721 -390.27965 0 1093300 -390.27965 -390.27965 -0.022941843 -0.027938573 -0.0096745466 -0.03121241 -390.27965 0 1093400 -390.27965 -390.27965 0.00030033243 0.00030721922 -0.00043214871 0.0010259268 -390.27965 0 1093500 -390.27965 -390.27965 -0.00035633873 -0.00036067196 -0.00043929594 -0.00026904831 -390.27965 0 1093600 -390.27965 -390.27965 -4.8445395e-06 -4.3734472e-06 -5.4212299e-06 -4.7389414e-06 -390.27965 0 1093700 -390.27965 -390.27965 -2.9572366e-10 6.1958368e-11 -6.6325332e-09 5.6834038e-09 -390.27965 0 1093800 -390.27965 -390.27965 1.2317445e-08 4.2988017e-09 6.188278e-09 2.6465255e-08 -390.27965 0 1093824 -390.27965 -390.27965 3.3820493e-09 3.2873154e-09 3.083874e-09 3.7749587e-09 -390.27965 0 Loop time of 0.937081 on 1 procs for 1023 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.279117234 -390.2796459 -390.2796459 Force two-norm initial, final = 0.209266 7.97268e-12 Force max component initial, final = 0.185345 4.49936e-12 Final line search alpha, max atom move = 1 4.49936e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82636 | 0.82636 | 0.82636 | 0.0 | 88.18 Neigh | 0.0063343 | 0.0063343 | 0.0063343 | 0.0 | 0.68 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.62 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.11 Other | | 0.07856 | | | 8.38 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1093824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093824 -390.23194 -390.23194 56.788261 -18.229357 7.5744822 181.01966 -390.23194 0 1093900 -390.23327 -390.23327 -1.1340404 -1.380798 4.9948293 -7.0161524 -390.23327 0 1094000 -390.23328 -390.23328 0.23832465 0.098172651 0.20786503 0.40893626 -390.23328 0 1094100 -390.23328 -390.23328 0.36631978 0.6359629 0.18590369 0.27709276 -390.23328 0 1094200 -390.23328 -390.23328 0.014911675 0.008333473 -0.00086075572 0.037262308 -390.23328 0 1094300 -390.23328 -390.23328 0.0020848491 0.0058737591 -0.0033383992 0.0037191874 -390.23328 0 1094400 -390.23328 -390.23328 0.00019451933 0.00026172625 0.0001489397 0.00017289202 -390.23328 0 1094500 -390.23328 -390.23328 0.00023689282 0.00017170173 0.00031754496 0.00022143178 -390.23328 0 1094600 -390.23328 -390.23328 1.7349657e-09 -1.4125188e-07 3.2786549e-07 -1.814087e-07 -390.23328 0 1094678 -390.23328 -390.23328 2.4914538e-09 2.9016574e-08 -1.9227644e-09 -1.9619448e-08 -390.23328 0 Loop time of 1.26956 on 1 procs for 854 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.231941222 -390.233281738 -390.233281738 Force two-norm initial, final = 0.249892 4.23122e-11 Force max component initial, final = 0.215775 3.45948e-11 Final line search alpha, max atom move = 1 3.45948e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 88.18 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 0.96 Comm | 0.033454 | 0.033454 | 0.033454 | 0.0 | 2.64 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.1035 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1094678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094678 -390.23442 -390.23442 -16.991874 1.2430317 -11.092259 -41.126393 -390.23442 0 1094700 -390.23443 -390.23443 1.2451663 -6.3635319 0.10347802 9.9955528 -390.23443 0 1094800 -390.23444 -390.23444 0.10738751 0.36975529 0.34147015 -0.3890629 -390.23444 0 1094900 -390.23444 -390.23444 0.10375212 0.1516104 -0.025883614 0.18552958 -390.23444 0 1095000 -390.23444 -390.23444 -0.00052086566 -0.001120047 -0.00051694608 7.4396104e-05 -390.23444 0 1095100 -390.23444 -390.23444 -2.7129708e-05 -7.0430933e-05 2.8799391e-05 -3.9757582e-05 -390.23444 0 1095200 -390.23444 -390.23444 4.0164781e-08 2.0503981e-07 -2.4080467e-08 -6.0465005e-08 -390.23444 0 1095300 -390.23444 -390.23444 -4.0777621e-09 1.6303531e-08 -2.682243e-08 -1.7143874e-09 -390.23444 0 1095381 -390.23444 -390.23444 2.17478e-09 8.3991917e-09 -1.2920862e-09 -5.8276544e-10 -390.23444 0 Loop time of 0.750007 on 1 procs for 703 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.234421295 -390.23443719 -390.23443719 Force two-norm initial, final = 0.0517569 1.04605e-11 Force max component initial, final = 0.0490289 1.00126e-11 Final line search alpha, max atom move = 1 1.00126e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65281 | 0.65281 | 0.65281 | 0.0 | 87.04 Neigh | 0.0039437 | 0.0039437 | 0.0039437 | 0.0 | 0.53 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 2.43 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.07407 | | | 9.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1095381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095381 -390.18127 -390.18127 161.27662 97.187703 33.086304 353.55585 -390.18127 0 1095400 -390.18399 -390.18399 -0.8222977 7.5750416 -9.6378798 -0.40405494 -390.18399 0 1095500 -390.18422 -390.18422 -7.8184193 -5.6020396 -11.70986 -6.1433587 -390.18422 0 1095600 -390.18423 -390.18423 -0.61810309 0.028476907 -1.6261748 -0.2566114 -390.18423 0 1095700 -390.18423 -390.18423 0.0041449171 -0.083184024 0.01055676 0.085062016 -390.18423 0 1095800 -390.18423 -390.18423 0.00081790246 0.00015109196 -0.0001142219 0.0024168373 -390.18423 0 1095900 -390.18423 -390.18423 -0.0019789127 -0.0017126276 -0.0019077595 -0.0023163509 -390.18423 0 1095993 -390.18423 -390.18423 3.3341349e-05 3.5443551e-05 2.1608186e-05 4.2972309e-05 -390.18423 0 Loop time of 0.971006 on 1 procs for 612 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.181269036 -390.184227413 -390.184227413 Force two-norm initial, final = 0.470652 7.98272e-08 Force max component initial, final = 0.42148 5.12311e-08 Final line search alpha, max atom move = 1 5.12311e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82303 | 0.82303 | 0.82303 | 0.0 | 84.76 Neigh | 0.043678 | 0.043678 | 0.043678 | 0.0 | 4.50 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 2.88 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.06 Other | | 0.07565 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1095993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095993 -390.13058 -390.13058 251.4327 176.49757 62.564375 515.23614 -390.13058 0 1096000 -390.13415 -390.13415 -40.635688 -30.993044 -39.64873 -51.26529 -390.13415 0 1096100 -390.13581 -390.13581 -3.6684019 0.72706375 -8.7091408 -3.0231285 -390.13581 0 1096200 -390.13587 -390.13587 -0.11317225 0.3656629 -0.53655501 -0.16862463 -390.13587 0 1096300 -390.13587 -390.13587 -0.4371756 -0.23747834 -0.081913024 -0.99213544 -390.13587 0 1096400 -390.13587 -390.13587 -0.034773542 -0.027340768 -0.054131812 -0.022848045 -390.13587 0 1096500 -390.13587 -390.13587 -0.0059326511 -0.0069988703 -0.015296801 0.0044977181 -390.13587 0 1096600 -390.13587 -390.13587 -0.0020534857 0.0013585874 -0.00071438083 -0.0068046636 -390.13587 0 1096700 -390.13587 -390.13587 1.8416117e-05 -3.4737021e-05 -1.3682544e-05 0.00010366791 -390.13587 0 1096800 -390.13587 -390.13587 -2.8870254e-08 3.5446572e-06 -4.6612871e-06 1.0300191e-06 -390.13587 0 1096900 -390.13587 -390.13587 -8.2366632e-09 -5.2524592e-09 -6.5146794e-09 -1.2942851e-08 -390.13587 0 1096990 -390.13587 -390.13587 1.2619494e-09 -5.2316124e-10 7.8193064e-10 3.5270787e-09 -390.13587 0 Loop time of 1.39713 on 1 procs for 997 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.13057501 -390.135867302 -390.135867302 Force two-norm initial, final = 0.685551 4.7205e-12 Force max component initial, final = 0.614413 4.20651e-12 Final line search alpha, max atom move = 1 4.20651e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 85.64 Neigh | 0.045126 | 0.045126 | 0.045126 | 0.0 | 3.23 Comm | 0.045854 | 0.045854 | 0.045854 | 0.0 | 3.28 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.08 Other | | 0.1083 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096990 -390.09081 -390.09081 317.73009 237.75473 80.314578 635.12097 -390.09081 0 1097000 -390.09671 -390.09671 -162.34352 -218.32817 -159.20412 -109.49828 -390.09671 0 1097100 -390.09847 -390.09847 -5.1686253 2.6994412 -11.379604 -6.8257132 -390.09847 0 1097200 -390.09854 -390.09854 1.444609 5.3254417 -3.8720358 2.880421 -390.09854 0 1097300 -390.09854 -390.09854 -0.34560691 0.20817562 -0.37584129 -0.86915507 -390.09854 0 1097400 -390.09854 -390.09854 -0.1331702 0.65927611 0.11114294 -1.1699296 -390.09854 0 1097500 -390.09854 -390.09854 -0.092686623 -0.041987274 -0.077938187 -0.15813441 -390.09854 0 1097600 -390.09854 -390.09854 -0.038949772 -0.081261801 -0.0073435199 -0.028243994 -390.09854 0 1097700 -390.09854 -390.09854 0.21728875 0.24451498 0.20761426 0.19973701 -390.09854 0 1097800 -390.09854 -390.09854 0.0011185444 0.006173523 0.0061152054 -0.0089330952 -390.09854 0 1097900 -390.09854 -390.09854 -0.00018530443 4.459934e-05 -1.6391454e-05 -0.00058412117 -390.09854 0 1098000 -390.09854 -390.09854 -1.7990878e-05 -2.3406777e-05 -1.6324836e-05 -1.4241022e-05 -390.09854 0 1098100 -390.09854 -390.09854 -1.7019267e-07 6.7473044e-07 -1.0884569e-06 -9.6851526e-08 -390.09854 0 1098200 -390.09854 -390.09854 -8.2291877e-09 1.7250844e-08 -6.9224551e-09 -3.5015952e-08 -390.09854 0 1098241 -390.09854 -390.09854 -3.8826253e-09 -3.1508326e-09 -2.6435555e-09 -5.853488e-09 -390.09854 0 Loop time of 1.74665 on 1 procs for 1251 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.090808896 -390.098541596 -390.098541596 Force two-norm initial, final = 0.844337 9.11e-12 Force max component initial, final = 0.757767 6.98499e-12 Final line search alpha, max atom move = 1 6.98499e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 79.24 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 8.03 Comm | 0.068129 | 0.068129 | 0.068129 | 0.0 | 3.90 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.09 Other | | 0.1524 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098241 -390.07075 -390.07075 337.939 275.27521 72.578562 665.96323 -390.07075 0 1098300 -390.07853 -390.07853 1.0481297 -33.994658 42.151581 -5.0125344 -390.07853 0 1098400 -390.07893 -390.07893 -0.37021692 2.4441538 -1.5605559 -1.9942486 -390.07893 0 1098500 -390.07894 -390.07894 -2.1628992 -4.3304358 -2.4429599 0.28469803 -390.07894 0 1098600 -390.07894 -390.07894 -0.081352973 -0.20893133 0.033491277 -0.068618865 -390.07894 0 1098700 -390.07894 -390.07894 0.25400801 0.41105912 -0.11075126 0.46171618 -390.07894 0 1098800 -390.07895 -390.07895 0.31656038 0.3402937 0.15685196 0.45253547 -390.07895 0 1098900 -390.07895 -390.07895 0.086232518 0.095211776 0.059317685 0.10416809 -390.07895 0 1099000 -390.07895 -390.07895 -0.20731631 -0.041280703 -0.15612489 -0.42454334 -390.07895 0 1099100 -390.07895 -390.07895 -0.024758146 -0.036088323 -0.030773184 -0.0074129318 -390.07895 0 1099200 -390.07895 -390.07895 -0.062820667 -0.031663412 -0.050002276 -0.10679631 -390.07895 0 1099300 -390.07895 -390.07895 -0.0036001364 -0.0063215855 -0.00061120292 -0.0038676207 -390.07895 0 1099357 -390.07895 -390.07895 0.0007841649 -0.0061508176 0.0040980752 0.0044052371 -390.07895 0 Loop time of 1.56326 on 1 procs for 1116 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.070748833 -390.078945204 -390.078945204 Force two-norm initial, final = 0.888893 1.06196e-05 Force max component initial, final = 0.795155 7.34858e-06 Final line search alpha, max atom move = 1 7.34858e-06 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 83.09 Neigh | 0.12304 | 0.12304 | 0.12304 | 0.0 | 7.87 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 2.07 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.08 Other | | 0.1074 | | | 6.87 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: 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 = 98 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 : 1099357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099357 -390.06918 -390.06918 268.02053 237.92153 35.239122 530.90095 -390.06918 0 1099400 -390.07374 -390.07374 -91.859464 -161.47019 -49.255452 -64.852754 -390.07374 0 1099500 -390.07408 -390.07408 -1.4982044 0.71766546 2.0139329 -7.2262115 -390.07408 0 1099600 -390.07408 -390.07408 1.1429143 0.90256907 1.2478038 1.2783699 -390.07408 0 1099700 -390.07408 -390.07408 -0.19633792 -0.35738849 -0.37451716 0.1428919 -390.07408 0 1099800 -390.07408 -390.07408 0.010788446 -0.049557009 -0.030168788 0.11209113 -390.07408 0 1099900 -390.07408 -390.07408 -0.0023288651 -0.0025753307 -0.0013022656 -0.0031089991 -390.07408 0 1100000 -390.07408 -390.07408 1.0886078e-05 6.8277619e-06 5.0075821e-06 2.0822889e-05 -390.07408 0 1100100 -390.07408 -390.07408 -1.4003045e-08 -2.9574865e-08 -1.2322207e-08 -1.1206089e-10 -390.07408 0 1100167 -390.07408 -390.07408 2.6637961e-09 2.4486025e-09 3.1209881e-09 2.4217978e-09 -390.07408 0 Loop time of 0.963929 on 1 procs for 810 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069178078 -390.074082382 -390.074082382 Force two-norm initial, final = 0.713923 6.55064e-12 Force max component initial, final = 0.634418 3.73225e-12 Final line search alpha, max atom move = 1 3.73225e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79356 | 0.79356 | 0.79356 | 0.0 | 82.33 Neigh | 0.041046 | 0.041046 | 0.041046 | 0.0 | 4.26 Comm | 0.040049 | 0.040049 | 0.040049 | 0.0 | 4.15 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.09 Other | | 0.08823 | | | 9.15 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: 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 = 94 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 : 1100167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100167 -390.07357 -390.07357 160.51641 157.89629 -7.475609 331.12854 -390.07357 0 1100200 -390.07524 -390.07524 1.5766053 4.9893842 7.2706061 -7.5301745 -390.07524 0 1100300 -390.0754 -390.0754 -1.2528405 -0.61961866 -0.78872176 -2.3501811 -390.0754 0 1100400 -390.0754 -390.0754 -1.2139282 -0.73170747 -0.33895982 -2.5711173 -390.0754 0 1100500 -390.0754 -390.0754 -0.24278906 0.227423 -0.25937734 -0.69641286 -390.0754 0 1100600 -390.0754 -390.0754 0.017518922 0.017770735 0.011125253 0.023660779 -390.0754 0 1100700 -390.0754 -390.0754 0.00012952679 -8.7145399e-05 0.00056191393 -8.6188154e-05 -390.0754 0 1100800 -390.0754 -390.0754 0.00018366053 0.00021946403 0.00023205025 9.9467293e-05 -390.0754 0 1100900 -390.0754 -390.0754 4.8407904e-07 -3.7504426e-06 -2.0794295e-06 7.2821092e-06 -390.0754 0 1101000 -390.0754 -390.0754 -7.1523729e-09 -7.1268777e-09 -6.933493e-09 -7.3967479e-09 -390.0754 0 1101084 -390.0754 -390.0754 -1.9563846e-09 -1.7501342e-09 -3.4799122e-09 -6.3910725e-10 -390.0754 0 Loop time of 1.06982 on 1 procs for 917 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073572907 -390.075402269 -390.075402269 Force two-norm initial, final = 0.449497 5.25273e-12 Force max component initial, final = 0.395938 4.16295e-12 Final line search alpha, max atom move = 1 4.16295e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93189 | 0.93189 | 0.93189 | 0.0 | 87.11 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.47 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 2.38 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.09 Other | | 0.08485 | | | 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 = 60 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 : 1101084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101084 -390.07683 -390.07683 69.962508 91.942429 -36.267498 154.21259 -390.07683 0 1101100 -390.07713 -390.07713 -62.415746 -58.339775 -49.766894 -79.14057 -390.07713 0 1101200 -390.07722 -390.07722 -0.079707938 -0.21955309 0.29719939 -0.31677012 -390.07722 0 1101300 -390.07722 -390.07722 -0.14868302 0.06620696 -0.29466198 -0.21759403 -390.07722 0 1101400 -390.07722 -390.07722 -0.14301386 -0.32916196 -0.10327536 0.0033957326 -390.07722 0 1101500 -390.07722 -390.07722 0.039519806 0.03710365 0.042058327 0.039397443 -390.07722 0 1101600 -390.07722 -390.07722 -0.014752975 -0.011170189 -0.026469052 -0.006619685 -390.07722 0 1101700 -390.07722 -390.07722 -0.0043996034 -0.0057957406 -0.0069765794 -0.00042649032 -390.07722 0 1101800 -390.07722 -390.07722 2.5217254e-05 -0.00073288164 0.00068670191 0.00012183149 -390.07722 0 1101900 -390.07722 -390.07722 -5.9850714e-07 -3.2777211e-07 -7.6734479e-07 -7.0040451e-07 -390.07722 0 1102000 -390.07722 -390.07722 -4.982447e-10 4.4076193e-10 -2.7929867e-08 2.5994371e-08 -390.07722 0 1102100 -390.07722 -390.07722 4.4047329e-09 3.0055438e-09 3.4907048e-09 6.71795e-09 -390.07722 0 1102129 -390.07722 -390.07722 2.7223544e-10 -7.0718085e-10 7.9462931e-10 7.2925785e-10 -390.07722 0 Loop time of 1.22983 on 1 procs for 1045 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076832948 -390.077219008 -390.077219008 Force two-norm initial, final = 0.223657 2.06283e-12 Force max component initial, final = 0.18446 9.50727e-13 Final line search alpha, max atom move = 1 9.50727e-13 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 84.85 Neigh | 0.019298 | 0.019298 | 0.019298 | 0.0 | 1.57 Comm | 0.027376 | 0.027376 | 0.027376 | 0.0 | 2.23 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.09 Other | | 0.1383 | | | 11.25 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 = 44 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 : 1102129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102129 -390.07718 -390.07718 -0.15242562 50.344808 -50.205811 -0.59627313 -390.07718 0 1102200 -390.07718 -390.07718 -0.0007239376 7.7621209e-05 -0.0027647001 0.0005152661 -390.07718 0 1102300 -390.07718 -390.07718 0.00018256976 0.00021892022 0.0012105366 -0.00088174749 -390.07718 0 1102400 -390.07718 -390.07718 -3.155478e-07 -5.2034727e-07 -3.8046475e-07 -4.5831373e-08 -390.07718 0 1102500 -390.07718 -390.07718 -6.0967856e-09 -1.2061218e-08 -1.8052136e-08 1.1822997e-08 -390.07718 0 1102600 -390.07718 -390.07718 4.1436797e-09 8.5669264e-09 -4.2134243e-09 8.0775371e-09 -390.07718 0 1102622 -390.07718 -390.07718 2.9047424e-09 3.3946649e-09 1.1476222e-09 4.1719402e-09 -390.07718 0 Loop time of 0.514629 on 1 procs for 493 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077177878 -390.077182716 -390.077182716 Force two-norm initial, final = 0.0850655 7.88228e-12 Force max component initial, final = 0.0602285 4.99098e-12 Final line search alpha, max atom move = 1 4.99098e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45195 | 0.45195 | 0.45195 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 2.79 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.11 Other | | 0.04769 | | | 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: 15586 ave 15586 max 15586 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 : 1102622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102622 -390.07488 -390.07488 -71.377207 3.7484768 -63.156141 -154.72396 -390.07488 0 1102700 -390.07528 -390.07528 -2.0202834 2.9737546 -3.1549424 -5.8796625 -390.07528 0 1102800 -390.07529 -390.07529 0.83994692 -0.77406065 3.054807 0.23909438 -390.07529 0 1102900 -390.07529 -390.07529 -0.11778396 -0.3104273 -0.057751706 0.014827136 -390.07529 0 1103000 -390.07529 -390.07529 -0.0047624985 -0.0038805277 0.0092160817 -0.019623049 -390.07529 0 1103100 -390.07529 -390.07529 0.018389163 -0.00012249957 0.014500208 0.040789781 -390.07529 0 1103200 -390.07529 -390.07529 -0.00060991407 -0.00059563045 -0.00068541976 -0.00054869199 -390.07529 0 1103300 -390.07529 -390.07529 9.5164018e-06 2.8968455e-05 -4.6821897e-05 4.6402647e-05 -390.07529 0 1103400 -390.07529 -390.07529 1.7261015e-08 4.4330248e-08 -1.5345414e-08 2.2798211e-08 -390.07529 0 1103500 -390.07529 -390.07529 -4.2822329e-09 -5.2620758e-09 -3.1246451e-09 -4.4599778e-09 -390.07529 0 1103517 -390.07529 -390.07529 -1.6157813e-09 -3.3196826e-09 -2.5702909e-09 1.0426297e-09 -390.07529 0 Loop time of 1.12073 on 1 procs for 895 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074884776 -390.075291707 -390.075291707 Force two-norm initial, final = 0.204958 6.56767e-12 Force max component initial, final = 0.185099 3.97055e-12 Final line search alpha, max atom move = 1 3.97055e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93568 | 0.93568 | 0.93568 | 0.0 | 83.49 Neigh | 0.02129 | 0.02129 | 0.02129 | 0.0 | 1.90 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 2.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.09 Other | | 0.1367 | | | 12.20 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: 15586 ave 15586 max 15586 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 = 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 : 1103517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103517 -390.07221 -390.07221 -162.79442 -72.878795 -87.728889 -327.77556 -390.07221 0 1103600 -390.07406 -390.07406 5.1288101 2.4357113 1.5708943 11.379825 -390.07406 0 1103700 -390.07411 -390.07411 -0.45078193 5.3831201 -0.91423735 -5.8212286 -390.07411 0 1103800 -390.07412 -390.07412 -0.84678513 -2.4312448 -1.0564644 0.94735383 -390.07412 0 1103900 -390.07412 -390.07412 0.12019243 -0.015805536 0.44062155 -0.06423872 -390.07412 0 1104000 -390.07412 -390.07412 -2.1434247e-05 0.019158373 0.01355307 -0.032775746 -390.07412 0 1104100 -390.07412 -390.07412 6.1966718e-06 6.5747385e-06 -3.4534012e-06 1.5468678e-05 -390.07412 0 1104200 -390.07412 -390.07412 2.6511007e-06 2.6891343e-06 1.9340053e-07 5.0707671e-06 -390.07412 0 1104300 -390.07412 -390.07412 4.2390129e-09 6.5484677e-09 4.6092805e-09 1.5592905e-09 -390.07412 0 1104363 -390.07412 -390.07412 -3.021435e-09 -3.193036e-09 -2.4236321e-09 -3.4476367e-09 -390.07412 0 Loop time of 0.999277 on 1 procs for 846 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072209597 -390.074117149 -390.074117149 Force two-norm initial, final = 0.425326 8.07993e-12 Force max component initial, final = 0.392061 4.12367e-12 Final line search alpha, max atom move = 1 4.12367e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82982 | 0.82982 | 0.82982 | 0.0 | 83.04 Neigh | 0.046835 | 0.046835 | 0.046835 | 0.0 | 4.69 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 2.62 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.09 Other | | 0.0953 | | | 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: 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 = 98 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 : 1104363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104363 -390.0751 -390.0751 -270.08204 -163.74762 -123.1952 -523.30329 -390.0751 0 1104400 -390.07958 -390.07958 -49.1329 -58.120907 -61.312158 -27.965633 -390.07958 0 1104500 -390.08021 -390.08021 0.35229144 2.2255792 -0.1467954 -1.0219095 -390.08021 0 1104600 -390.08025 -390.08025 1.6297897 0.11874085 2.6520486 2.1185797 -390.08025 0 1104700 -390.08025 -390.08025 0.12981953 0.025568134 0.19443561 0.16945484 -390.08025 0 1104800 -390.08025 -390.08025 -0.12860503 -0.15143737 -0.11181199 -0.12256572 -390.08025 0 1104900 -390.08025 -390.08025 -0.0023479209 -0.002402272 0.0013976069 -0.0060390976 -390.08025 0 1105000 -390.08025 -390.08025 -0.0013954984 -0.0010097268 -0.0010572385 -0.00211953 -390.08025 0 1105100 -390.08025 -390.08025 -6.8897341e-06 2.5896375e-06 -1.6544884e-05 -6.7139562e-06 -390.08025 0 1105200 -390.08025 -390.08025 7.3180432e-09 3.852375e-08 -1.2205053e-08 -4.364567e-09 -390.08025 0 1105300 -390.08025 -390.08025 1.0769279e-09 5.6360773e-09 1.0551637e-09 -3.4604574e-09 -390.08025 0 1105400 -390.08025 -390.08025 5.1860374e-10 3.4893307e-09 1.306354e-09 -3.2398735e-09 -390.08025 0 1105412 -390.08025 -390.08025 3.3999563e-09 3.6291979e-09 4.3170096e-09 2.2536612e-09 -390.08025 0 Loop time of 1.23346 on 1 procs for 1049 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075100442 -390.080252941 -390.080252941 Force two-norm initial, final = 0.687373 7.56716e-12 Force max component initial, final = 0.625697 5.15826e-12 Final line search alpha, max atom move = 1 5.15826e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 85.14 Neigh | 0.047507 | 0.047507 | 0.047507 | 0.0 | 3.85 Comm | 0.031297 | 0.031297 | 0.031297 | 0.0 | 2.54 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.09 Other | | 0.1031 | | | 8.36 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 106 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 : 1105412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105412 -390.09455 -390.09455 -374.19932 -241.52497 -160.83712 -720.23586 -390.09455 0 1105500 -390.10387 -390.10387 -1.8015679 -4.2205623 -7.8480086 6.6638672 -390.10387 0 1105600 -390.10402 -390.10402 3.0404902 7.7276549 2.9420976 -1.5482819 -390.10402 0 1105700 -390.10403 -390.10403 -0.84837706 -1.2293788 0.38586367 -1.7016161 -390.10403 0 1105800 -390.10403 -390.10403 0.24266909 0.19186218 0.36340721 0.17273789 -390.10403 0 1105900 -390.10403 -390.10403 0.074291961 0.041348168 0.13742813 0.044099579 -390.10403 0 1106000 -390.10403 -390.10403 -0.00013435708 0.00013578356 -0.00050330462 -3.5550189e-05 -390.10403 0 1106076 -390.10403 -390.10403 0.001079506 0.00062703447 0.0020103376 0.00060114581 -390.10403 0 Loop time of 0.839784 on 1 procs for 664 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.094550978 -390.104032407 -390.104032407 Force two-norm initial, final = 0.948349 2.61917e-06 Force max component initial, final = 0.860576 2.39987e-06 Final line search alpha, max atom move = 1 2.39987e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67187 | 0.67187 | 0.67187 | 0.0 | 80.01 Neigh | 0.070924 | 0.070924 | 0.070924 | 0.0 | 8.45 Comm | 0.035905 | 0.035905 | 0.035905 | 0.0 | 4.28 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.08 Other | | 0.0603 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106076 -390.14067 -390.14067 -419.91912 -269.55989 -170.64452 -819.55296 -390.14067 0 1106100 -390.1495 -390.1495 19.274867 6.741659 48.875334 2.2076075 -390.1495 0 1106200 -390.15097 -390.15097 4.0531791 4.4682007 3.3857156 4.305621 -390.15097 0 1106300 -390.15099 -390.15099 -0.1249025 0.17679174 -0.49986361 -0.051635616 -390.15099 0 1106400 -390.15099 -390.15099 0.086141905 0.30474666 0.22342188 -0.26974283 -390.15099 0 1106500 -390.15099 -390.15099 0.11453873 0.19031532 0.14603316 0.0072676938 -390.15099 0 1106588 -390.15099 -390.15099 0.013221521 0.014008031 0.012731663 0.012924869 -390.15099 0 Loop time of 0.631971 on 1 procs for 512 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.140667925 -390.15098748 -390.15098748 Force two-norm initial, final = 1.07424 2.92532e-05 Force max component initial, final = 0.978332 1.67094e-05 Final line search alpha, max atom move = 1 1.67094e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51399 | 0.51399 | 0.51399 | 0.0 | 81.33 Neigh | 0.046758 | 0.046758 | 0.046758 | 0.0 | 7.40 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 2.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05632 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 72 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 : 1106588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106588 -390.20741 -390.20741 -375.72625 -235.08319 -133.89961 -758.19596 -390.20741 0 1106600 -390.21342 -390.21342 26.522386 74.87697 -140.6328 145.32299 -390.21342 0 1106700 -390.21474 -390.21474 -48.995729 -44.373083 -45.154808 -57.459296 -390.21474 0 1106800 -390.21476 -390.21476 -0.20886995 1.8364085 -0.82831251 -1.6347059 -390.21476 0 1106900 -390.21477 -390.21477 0.51061339 0.87089112 -0.14511243 0.80606147 -390.21477 0 1107000 -390.21477 -390.21477 -0.08179952 -0.32518712 -0.056545313 0.13633387 -390.21477 0 1107100 -390.21477 -390.21477 -0.046361932 -0.052283089 -0.04377816 -0.043024547 -390.21477 0 1107200 -390.21477 -390.21477 -0.0012983431 -0.0011428215 -0.0014650934 -0.0012871143 -390.21477 0 1107300 -390.21477 -390.21477 -0.0088568599 -0.0056746427 -0.0071670136 -0.013728923 -390.21477 0 1107400 -390.21477 -390.21477 1.9843675e-06 -2.131822e-05 2.0035349e-05 7.2359733e-06 -390.21477 0 1107500 -390.21477 -390.21477 4.1146671e-06 3.724145e-06 4.2584168e-06 4.3614395e-06 -390.21477 0 1107600 -390.21477 -390.21477 -1.0006495e-07 -9.7069939e-08 -6.2227414e-08 -1.4089749e-07 -390.21477 0 1107693 -390.21477 -390.21477 -4.8712203e-09 -4.5173827e-09 -1.3197795e-08 3.1015164e-09 -390.21477 0 Loop time of 1.42309 on 1 procs for 1105 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.207413763 -390.214765661 -390.214765661 Force two-norm initial, final = 0.985334 1.72888e-11 Force max component initial, final = 0.904295 1.5731e-11 Final line search alpha, max atom move = 1 1.5731e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 84.72 Neigh | 0.035739 | 0.035739 | 0.035739 | 0.0 | 2.51 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 2.08 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.016867 | 0.016867 | 0.016867 | 0.0 | 1.19 Other | | 0.1351 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 84 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 : 1107693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107693 -390.28004 -390.28004 -285.2257 -164.13025 -78.960501 -612.58634 -390.28004 0 1107700 -390.28302 -390.28302 -42.967283 -35.80698 -61.092336 -32.002533 -390.28302 0 1107800 -390.28436 -390.28436 27.796801 36.362692 35.541295 11.486414 -390.28436 0 1107900 -390.28437 -390.28437 1.5737214 -0.21717172 3.3135281 1.6248079 -390.28437 0 1108000 -390.28437 -390.28437 1.0184403 0.0088787392 2.6629784 0.38346385 -390.28437 0 1108100 -390.28437 -390.28437 0.0071982037 0.2201145 0.036159907 -0.2346798 -390.28437 0 1108200 -390.28437 -390.28437 0.36398548 0.54440033 0.40782433 0.13973179 -390.28437 0 1108300 -390.28437 -390.28437 -0.1204746 -0.054177082 0.044785085 -0.35203181 -390.28437 0 1108390 -390.28437 -390.28437 0.057396774 0.018488524 0.055164597 0.0985372 -390.28437 0 Loop time of 0.840671 on 1 procs for 697 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28003816 -390.284374764 -390.284374764 Force two-norm initial, final = 0.784613 0.000137097 Force max component initial, final = 0.730168 0.00011745 Final line search alpha, max atom move = 1 0.00011745 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69972 | 0.69972 | 0.69972 | 0.0 | 83.23 Neigh | 0.064907 | 0.064907 | 0.064907 | 0.0 | 7.72 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 2.30 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.09 Other | | 0.05583 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 82 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 : 1108390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108390 -390.34852 -390.34852 -182.85496 -61.113151 -33.124143 -454.32757 -390.34852 0 1108400 -390.35052 -390.35052 -5.947124 4.1195015 -142.34024 120.37936 -390.35052 0 1108500 -390.35089 -390.35089 -2.8505832 -3.7998091 0.18253897 -4.9344795 -390.35089 0 1108600 -390.3509 -390.3509 1.5242965 4.2627045 -2.1522037 2.4623887 -390.3509 0 1108700 -390.3509 -390.3509 0.77142099 1.0434183 0.065912174 1.2049324 -390.3509 0 1108800 -390.3509 -390.3509 0.32857858 0.21527625 0.35551185 0.41494762 -390.3509 0 1108900 -390.3509 -390.3509 0.047508127 0.038269525 0.064489465 0.03976539 -390.3509 0 1109000 -390.3509 -390.3509 0.0034326979 0.00056196164 0.006087891 0.003648241 -390.3509 0 1109100 -390.3509 -390.3509 0.068126007 0.0036641402 0.15644552 0.044268366 -390.3509 0 1109200 -390.3509 -390.3509 0.00015836152 -0.0011736522 0.0012789761 0.00036976058 -390.3509 0 1109300 -390.3509 -390.3509 0.00011995759 3.8438144e-05 0.0003161022 5.3324368e-06 -390.3509 0 1109400 -390.3509 -390.3509 0.00023690953 -0.0001937377 0.00057684489 0.00032762139 -390.3509 0 1109500 -390.3509 -390.3509 4.1225784e-07 4.9947045e-07 7.6095502e-07 -2.3651936e-08 -390.3509 0 1109600 -390.3509 -390.3509 1.9545944e-07 2.5379817e-07 -1.3016343e-08 3.4559649e-07 -390.3509 0 1109700 -390.3509 -390.3509 2.405612e-09 3.8352819e-09 5.8108123e-09 -2.4292583e-09 -390.3509 0 1109744 -390.3509 -390.3509 5.0035826e-09 4.2105066e-09 4.2364171e-09 6.5638241e-09 -390.3509 0 Loop time of 1.45634 on 1 procs for 1354 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34852141 -390.350899818 -390.350899818 Force two-norm initial, final = 0.566695 1.25321e-11 Force max component initial, final = 0.541312 7.82114e-12 Final line search alpha, max atom move = 1 7.82114e-12 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 85.68 Neigh | 0.037121 | 0.037121 | 0.037121 | 0.0 | 2.55 Comm | 0.06141 | 0.06141 | 0.06141 | 0.0 | 4.22 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.09 Other | | 0.1084 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 79 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 : 1109744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109744 -390.40766 -390.40766 -100.0922 60.18992 -16.245483 -344.22104 -390.40766 0 1109800 -390.40914 -390.40914 -0.53338501 7.1915439 -5.4302297 -3.3614692 -390.40914 0 1109900 -390.4092 -390.4092 -0.012346889 1.7297921 0.16629343 -1.9331262 -390.4092 0 1110000 -390.4092 -390.4092 -0.061956868 -0.5058951 0.3703109 -0.050286412 -390.4092 0 1110100 -390.4092 -390.4092 -0.20540315 -0.24246037 -0.15909154 -0.21465753 -390.4092 0 1110200 -390.4092 -390.4092 -0.053153036 -0.24745602 0.040539643 0.047457268 -390.4092 0 1110300 -390.4092 -390.4092 -0.0055795594 -0.0079701295 0.0029494696 -0.011718018 -390.4092 0 1110400 -390.4092 -390.4092 -0.00072705726 -0.00085607368 -0.00038169822 -0.00094339988 -390.4092 0 1110445 -390.4092 -390.4092 0.00024535417 0.00033597767 0.00011040848 0.00028967637 -390.4092 0 Loop time of 0.848201 on 1 procs for 701 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407656796 -390.409196405 -390.409196405 Force two-norm initial, final = 0.432359 5.55194e-07 Force max component initial, final = 0.410025 4.00086e-07 Final line search alpha, max atom move = 1 4.00086e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7294 | 0.7294 | 0.7294 | 0.0 | 85.99 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 3.09 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 2.68 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.06902 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 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 : 1110445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110445 -390.45818 -390.45818 -139.13774 28.098426 -43.491781 -402.01985 -390.45818 0 1110500 -390.46084 -390.46084 -4.1728372 -11.556989 -2.1790301 1.2175071 -390.46084 0 1110600 -390.46094 -390.46094 -1.1925705 -2.0907761 -0.28589224 -1.2010432 -390.46094 0 1110700 -390.46094 -390.46094 0.33427642 0.51091654 0.45218619 0.039726541 -390.46094 0 1110800 -390.46094 -390.46094 0.0023323719 0.00053959159 0.044963371 -0.038505847 -390.46094 0 1110900 -390.46094 -390.46094 -0.011216385 -0.046275709 0.0084411364 0.0041854188 -390.46094 0 1111000 -390.46094 -390.46094 -0.019411175 -0.046396818 0.03009241 -0.041929119 -390.46094 0 1111100 -390.46094 -390.46094 -0.089795575 -0.071074376 -0.11900431 -0.079308041 -390.46094 0 1111200 -390.46094 -390.46094 -0.003289003 -0.0029211385 -0.003041131 -0.0039047395 -390.46094 0 1111300 -390.46094 -390.46094 6.3669093e-05 -0.0026002004 0.0025498078 0.00024139991 -390.46094 0 1111400 -390.46094 -390.46094 6.1921972e-07 -2.902968e-05 -9.687529e-06 4.0574868e-05 -390.46094 0 1111500 -390.46094 -390.46094 2.870237e-08 7.9157563e-07 -7.4189163e-07 3.6423113e-08 -390.46094 0 1111600 -390.46094 -390.46094 -6.6453428e-09 -4.6065177e-08 2.5032912e-08 1.0962371e-09 -390.46094 0 1111607 -390.46094 -390.46094 8.7864912e-09 1.1847245e-08 8.9931228e-09 5.5191062e-09 -390.46094 0 Loop time of 1.24454 on 1 procs for 1162 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458176862 -390.460938672 -390.460938672 Force two-norm initial, final = 0.502047 2.09825e-11 Force max component initial, final = 0.478805 1.41042e-11 Final line search alpha, max atom move = 1 1.41042e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 85.88 Neigh | 0.040775 | 0.040775 | 0.040775 | 0.0 | 3.28 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 2.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.10 Other | | 0.1046 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 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 : 1111607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111607 -390.51073 -390.51073 -288.84205 -118.10326 -114.37537 -634.04753 -390.51073 0 1111700 -390.51984 -390.51984 2.3501721 1.9397209 0.75439684 4.3563984 -390.51984 0 1111800 -390.52003 -390.52003 -0.21391779 -2.1526751 0.16885886 1.3420629 -390.52003 0 1111900 -390.52003 -390.52003 0.6855746 0.72370471 0.59321207 0.73980702 -390.52003 0 1112000 -390.52003 -390.52003 0.14226611 -0.072231518 0.27205933 0.22697052 -390.52003 0 1112100 -390.52003 -390.52003 0.033923807 0.10870978 0.061135531 -0.068073886 -390.52003 0 1112200 -390.52003 -390.52003 -0.023602786 -0.059747475 -0.04836493 0.037304047 -390.52003 0 1112300 -390.52003 -390.52003 -0.017314206 -0.030869023 -0.02989298 0.0088193862 -390.52003 0 1112400 -390.52003 -390.52003 -0.0001764652 -0.001214764 8.5245223e-05 0.00060012322 -390.52003 0 1112500 -390.52003 -390.52003 -3.1135054e-06 -3.6493841e-06 -3.907243e-06 -1.7838891e-06 -390.52003 0 1112600 -390.52003 -390.52003 -7.5789029e-10 2.8978157e-11 -1.2495945e-09 -1.0530545e-09 -390.52003 0 1112700 -390.52003 -390.52003 -6.6463103e-10 2.2176495e-09 -9.82337e-10 -3.2292056e-09 -390.52003 0 1112800 -390.52003 -390.52003 6.2855352e-10 6.9238776e-10 5.2245282e-10 6.7081999e-10 -390.52003 0 1112813 -390.52003 -390.52003 9.1737744e-10 2.0405373e-09 9.8560361e-10 -2.7400855e-10 -390.52003 0 Loop time of 1.60354 on 1 procs for 1206 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510731905 -390.520031141 -390.520031141 Force two-norm initial, final = 0.809332 2.92036e-12 Force max component initial, final = 0.75494 2.42759e-12 Final line search alpha, max atom move = 1 2.42759e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 85.84 Neigh | 0.051814 | 0.051814 | 0.051814 | 0.0 | 3.23 Comm | 0.031981 | 0.031981 | 0.031981 | 0.0 | 1.99 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.08 Other | | 0.1418 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 79 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 : 1112813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112813 -390.58576 -390.58576 -370.83932 -176.13903 -158.11848 -778.26046 -390.58576 0 1112900 -390.59735 -390.59735 -47.184859 -83.141468 -33.388505 -25.024606 -390.59735 0 1113000 -390.5975 -390.5975 -1.3521866 -2.2802851 0.93699226 -2.7132669 -390.5975 0 1113100 -390.59751 -390.59751 -0.29830323 -0.33538702 -0.77631861 0.21679593 -390.59751 0 1113200 -390.59751 -390.59751 -0.19835007 0.16857903 0.012187359 -0.77581659 -390.59751 0 1113300 -390.59751 -390.59751 -0.010635462 -0.014137882 -0.0096595522 -0.0081089528 -390.59751 0 1113400 -390.59751 -390.59751 -0.0039185985 -0.0049492866 -0.00912607 0.0023195612 -390.59751 0 1113500 -390.59751 -390.59751 -0.0004549136 -0.0009163085 -0.00066465744 0.00021622515 -390.59751 0 1113600 -390.59751 -390.59751 -6.5678093e-09 -7.6447664e-07 -2.2450091e-07 9.6927412e-07 -390.59751 0 1113684 -390.59751 -390.59751 2.784727e-10 1.5836682e-09 -2.4043828e-09 1.6561326e-09 -390.59751 0 Loop time of 1.59881 on 1 procs for 871 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.585761573 -390.597508316 -390.597508316 Force two-norm initial, final = 1.00237 6.57755e-12 Force max component initial, final = 0.925982 2.8587e-12 Final line search alpha, max atom move = 1 2.8587e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 86.30 Neigh | 0.030515 | 0.030515 | 0.030515 | 0.0 | 1.91 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 1.48 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1636 | | | 10.23 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 68 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 : 1113684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113684 -390.66846 -390.66846 -282.87229 -146.71199 -98.706043 -603.19884 -390.66846 0 1113700 -390.67243 -390.67243 -90.334396 -127.29885 -185.52002 41.815681 -390.67243 0 1113800 -390.67334 -390.67334 -7.9829971 -9.8555142 5.6307851 -19.724262 -390.67334 0 1113900 -390.67335 -390.67335 -0.14923376 -0.12817218 -0.23097095 -0.08855815 -390.67335 0 1114000 -390.67335 -390.67335 -0.39641002 -0.32153942 -0.43378405 -0.43390659 -390.67335 0 1114100 -390.67335 -390.67335 0.01405198 0.016927742 0.010488911 0.014739288 -390.67335 0 1114200 -390.67335 -390.67335 0.0054357558 0.0096712433 0.0033078047 0.0033282194 -390.67335 0 1114300 -390.67335 -390.67335 0.001193179 0.0011409537 0.0011417459 0.0012968376 -390.67335 0 1114400 -390.67335 -390.67335 1.516093e-05 -0.00013212865 0.00010833216 6.9279278e-05 -390.67335 0 1114436 -390.67335 -390.67335 -1.9882304e-05 -2.0781773e-05 -1.642024e-05 -2.2444899e-05 -390.67335 0 Loop time of 0.887613 on 1 procs for 752 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.668464066 -390.673351944 -390.673351944 Force two-norm initial, final = 0.771363 4.31264e-08 Force max component initial, final = 0.717177 2.66917e-08 Final line search alpha, max atom move = 1 2.66917e-08 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70066 | 0.70066 | 0.70066 | 0.0 | 78.94 Neigh | 0.086797 | 0.086797 | 0.086797 | 0.0 | 9.78 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 3.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.09 Other | | 0.06579 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 154 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114436 -390.72735 -390.72735 -205.34475 -158.74887 -48.365773 -408.91962 -390.72735 0 1114500 -390.72903 -390.72903 -5.8695696 -6.7844395 3.102056 -13.926325 -390.72903 0 1114600 -390.72912 -390.72912 -2.3509345 1.0211957 -1.8378228 -6.2361766 -390.72912 0 1114700 -390.72913 -390.72913 0.42085372 0.65692273 0.38267719 0.22296124 -390.72913 0 1114800 -390.72913 -390.72913 -0.018651391 0.69338581 -0.32027017 -0.4290698 -390.72913 0 1114900 -390.72913 -390.72913 0.053957708 0.14284759 0.046940968 -0.027915435 -390.72913 0 1115000 -390.72913 -390.72913 0.00031071262 -0.00059022685 0.0015329129 -1.0548211e-05 -390.72913 0 1115009 -390.72913 -390.72913 -0.0024955446 0.006169434 -0.0065210548 -0.007135013 -390.72913 0 Loop time of 1.07062 on 1 procs for 573 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.727351165 -390.729128529 -390.729128529 Force two-norm initial, final = 0.537134 1.39136e-05 Force max component initial, final = 0.485993 8.48089e-06 Final line search alpha, max atom move = 1 8.48089e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80024 | 0.80024 | 0.80024 | 0.0 | 74.75 Neigh | 0.19669 | 0.19669 | 0.19669 | 0.0 | 18.37 Comm | 0.021764 | 0.021764 | 0.021764 | 0.0 | 2.03 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.0511 | | | 4.77 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 226 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115009 -390.75879 -390.75879 -126.37482 -139.85886 -7.224169 -232.04142 -390.75879 0 1115100 -390.75925 -390.75925 -11.031786 -9.1348604 -12.315715 -11.644782 -390.75925 0 1115200 -390.75925 -390.75925 0.25727526 -0.042042481 0.35222753 0.46164071 -390.75925 0 1115300 -390.75925 -390.75925 0.81821843 0.82321729 1.6303419 0.0010961328 -390.75925 0 1115400 -390.75925 -390.75925 0.08105589 0.050946554 0.063825397 0.12839572 -390.75925 0 1115500 -390.75925 -390.75925 -0.064460786 -0.10732451 -0.058690962 -0.027366881 -390.75925 0 1115600 -390.75925 -390.75925 0.00065780776 -0.0067839736 0.0020773733 0.0066800235 -390.75925 0 1115700 -390.75925 -390.75925 -0.00028955398 -0.0001698586 -0.00023778843 -0.00046101491 -390.75925 0 1115800 -390.75925 -390.75925 2.1878096e-06 2.1694803e-06 1.6040677e-06 2.7898806e-06 -390.75925 0 1115900 -390.75925 -390.75925 4.2975288e-08 3.4313299e-08 5.658116e-08 3.8031404e-08 -390.75925 0 1115948 -390.75925 -390.75925 1.8234652e-09 6.0115123e-10 1.6443736e-09 3.2248708e-09 -390.75925 0 Loop time of 1.42115 on 1 procs for 939 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.758791204 -390.759254651 -390.759254651 Force two-norm initial, final = 0.326596 4.75997e-12 Force max component initial, final = 0.275703 3.83187e-12 Final line search alpha, max atom move = 1 3.83187e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 85.18 Neigh | 0.029867 | 0.029867 | 0.029867 | 0.0 | 2.10 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 1.91 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.08 Other | | 0.1524 | | | 10.72 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 66 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 : 1115948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115948 -390.76522 -390.76522 -25.405125 -62.713529 32.877272 -46.379117 -390.76522 0 1116000 -390.76524 -390.76524 -2.4790132 -0.89323837 -2.9330182 -3.610783 -390.76524 0 1116100 -390.76524 -390.76524 0.67627529 0.5433062 0.58645941 0.89906027 -390.76524 0 1116200 -390.76524 -390.76524 -0.0065552666 0.017143209 0.0058529432 -0.042661952 -390.76524 0 1116300 -390.76524 -390.76524 -0.0018662077 0.0011725565 -0.01040959 0.0036384104 -390.76524 0 1116400 -390.76524 -390.76524 0.00017837703 9.5464638e-05 0.00066657771 -0.00022691125 -390.76524 0 1116500 -390.76524 -390.76524 1.3774961e-05 -3.128556e-06 5.0592842e-06 3.9394154e-05 -390.76524 0 1116600 -390.76524 -390.76524 7.028267e-08 7.7439227e-08 1.4643317e-08 1.1876547e-07 -390.76524 0 1116700 -390.76524 -390.76524 -2.2538126e-10 9.2960516e-10 -5.6375586e-09 4.0318096e-09 -390.76524 0 1116799 -390.76524 -390.76524 1.2567974e-09 6.4867651e-10 3.2688463e-09 -1.4713072e-10 -390.76524 0 Loop time of 1.60515 on 1 procs for 851 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.765221533 -390.76523987 -390.76523987 Force two-norm initial, final = 0.100886 4.10381e-12 Force max component initial, final = 0.0745018 3.88285e-12 Final line search alpha, max atom move = 1 3.88285e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.441 | 1.441 | 1.441 | 0.0 | 89.77 Neigh | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.25 Comm | 0.035839 | 0.035839 | 0.035839 | 0.0 | 2.23 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1232 | | | 7.67 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: 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 = 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 : 1116799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116799 -390.74933 -390.74933 69.851108 12.731561 71.792794 125.02897 -390.74933 0 1116800 -390.74934 -390.74934 -27.236095 -62.709503 -25.086426 6.0876456 -390.74934 0 1116900 -390.74945 -390.74945 1.1013157 1.803208 1.0297094 0.47102966 -390.74945 0 1117000 -390.74945 -390.74945 0.46688304 1.0433552 0.012319554 0.34497438 -390.74945 0 1117100 -390.74945 -390.74945 0.68271303 1.2462424 0.15750747 0.64438927 -390.74945 0 1117200 -390.74945 -390.74945 0.051981284 0.080076336 -0.010992068 0.086859585 -390.74945 0 1117290 -390.74945 -390.74945 0.016367727 0.0096875363 0.019899548 0.019516095 -390.74945 0 Loop time of 0.758267 on 1 procs for 491 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.749334735 -390.749452859 -390.749452859 Force two-norm initial, final = 0.173955 4.35773e-05 Force max component initial, final = 0.148526 2.36406e-05 Final line search alpha, max atom move = 1 2.36406e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64168 | 0.64168 | 0.64168 | 0.0 | 84.62 Neigh | 0.04547 | 0.04547 | 0.04547 | 0.0 | 6.00 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 1.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.05696 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1117290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117290 -390.71547 -390.71547 141.41449 52.477182 101.06299 270.70332 -390.71547 0 1117300 -390.7158 -390.7158 75.524662 103.24272 82.028796 41.302472 -390.7158 0 1117400 -390.71603 -390.71603 -0.84218388 -1.3546195 -0.010905604 -1.1610265 -390.71603 0 1117500 -390.71604 -390.71604 -0.15670903 -0.14525597 -0.1665744 -0.15829672 -390.71604 0 1117600 -390.71604 -390.71604 0.0088177438 0.1126151 0.0010725142 -0.087234383 -390.71604 0 1117700 -390.71604 -390.71604 -0.0001165926 -0.00036729595 0.0015554372 -0.001537919 -390.71604 0 1117800 -390.71604 -390.71604 9.56178e-06 1.0627979e-05 1.0308268e-05 7.749093e-06 -390.71604 0 1117900 -390.71604 -390.71604 6.9448165e-09 1.0524007e-08 9.2670268e-09 1.0434156e-09 -390.71604 0 1118000 -390.71604 -390.71604 1.0579373e-08 2.1082834e-08 2.7497128e-08 -1.6841844e-08 -390.71604 0 1118025 -390.71604 -390.71604 -2.1238067e-09 -2.0117993e-09 -3.8313272e-09 -5.2829348e-10 -390.71604 0 Loop time of 0.95271 on 1 procs for 735 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.715468217 -390.716040257 -390.716040257 Force two-norm initial, final = 0.35376 5.51288e-12 Force max component initial, final = 0.321605 4.55264e-12 Final line search alpha, max atom move = 1 4.55264e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81061 | 0.81061 | 0.81061 | 0.0 | 85.08 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 2.26 Comm | 0.046813 | 0.046813 | 0.046813 | 0.0 | 4.91 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.08 Other | | 0.07289 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 54 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 : 1118025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118025 -390.672 -390.672 187.15063 70.874385 102.43852 388.13898 -390.672 0 1118100 -390.67334 -390.67334 -0.28012921 -3.2661382 0.76055163 1.6651989 -390.67334 0 1118200 -390.67339 -390.67339 -1.9292232 -1.9900531 -2.2862719 -1.5113447 -390.67339 0 1118300 -390.67339 -390.67339 -0.48783741 -0.42657887 -0.64880699 -0.38812636 -390.67339 0 1118400 -390.67339 -390.67339 -0.34732804 -0.40241263 -0.32993025 -0.30964125 -390.67339 0 1118500 -390.67339 -390.67339 -0.059989357 -0.087301752 -0.030680819 -0.0619855 -390.67339 0 1118525 -390.67339 -390.67339 0.010127486 -0.0048699744 0.032049108 0.0032033247 -390.67339 0 Loop time of 0.969174 on 1 procs for 500 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6719961 -390.673387724 -390.673387724 Force two-norm initial, final = 0.493161 5.6634e-05 Force max component initial, final = 0.461206 3.80959e-05 Final line search alpha, max atom move = 1 3.80959e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83056 | 0.83056 | 0.83056 | 0.0 | 85.70 Neigh | 0.053798 | 0.053798 | 0.053798 | 0.0 | 5.55 Comm | 0.01491 | 0.01491 | 0.01491 | 0.0 | 1.54 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.06927 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 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 : 1118525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118525 -390.6315 -390.6315 211.47178 96.947669 87.202312 450.26535 -390.6315 0 1118600 -390.6336 -390.6336 -5.7166234 -13.98345 0.94063931 -4.1070599 -390.6336 0 1118700 -390.6337 -390.6337 -0.25026035 0.18249876 -0.72971796 -0.20356186 -390.6337 0 1118800 -390.6337 -390.6337 -0.65183719 -1.2206674 -0.14151348 -0.59333067 -390.6337 0 1118900 -390.6337 -390.6337 0.17867172 0.1977148 0.15988912 0.17841125 -390.6337 0 1119000 -390.6337 -390.6337 0.29657143 -0.12383296 0.33563312 0.67791412 -390.6337 0 1119100 -390.6337 -390.6337 0.034051895 0.0078140962 0.019623659 0.074717931 -390.6337 0 1119200 -390.6337 -390.6337 0.052460692 -0.03905289 0.10690923 0.089525738 -390.6337 0 1119300 -390.6337 -390.6337 -0.013190013 -0.011424339 -0.014837965 -0.013307735 -390.6337 0 1119400 -390.6337 -390.6337 2.1703301e-06 4.116363e-06 2.5296918e-06 -1.3506435e-07 -390.6337 0 Loop time of 1.32032 on 1 procs for 875 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.631495153 -390.633697624 -390.633697624 Force two-norm initial, final = 0.569509 1.40562e-08 Force max component initial, final = 0.535166 4.89387e-09 Final line search alpha, max atom move = 1 4.89387e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 85.82 Neigh | 0.075875 | 0.075875 | 0.075875 | 0.0 | 5.75 Comm | 0.037338 | 0.037338 | 0.037338 | 0.0 | 2.83 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.07 Other | | 0.07292 | | | 5.52 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 91 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 : 1119400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119400 -390.6022 -390.6022 107.94382 -12.245502 66.810191 269.26677 -390.6022 0 1119500 -390.60279 -390.60279 -0.11985779 -0.099933752 0.11973283 -0.37937243 -390.60279 0 1119600 -390.60279 -390.60279 -0.20798025 -0.16448595 0.058868503 -0.5183233 -390.60279 0 1119700 -390.60279 -390.60279 -0.1291905 -0.078103753 -0.059675561 -0.24979219 -390.60279 0 1119800 -390.60279 -390.60279 -0.034981946 0.12645871 -0.2385849 0.0071803531 -390.60279 0 1119900 -390.60279 -390.60279 -0.062233447 -0.024366045 -0.025993874 -0.13634042 -390.60279 0 1120000 -390.60279 -390.60279 -0.054706987 -0.044715543 -0.051787159 -0.06761826 -390.60279 0 1120100 -390.60279 -390.60279 -0.042783371 -0.034446612 -0.038942984 -0.054960518 -390.60279 0 1120200 -390.60279 -390.60279 0.0066830966 0.0140264 0.0040091513 0.0020137391 -390.60279 0 1120300 -390.60279 -390.60279 0.0084154096 0.0083209982 0.00921013 0.0077151006 -390.60279 0 1120400 -390.60279 -390.60279 -2.3278906e-05 -2.2874361e-05 -2.4332633e-05 -2.2629725e-05 -390.60279 0 1120500 -390.60279 -390.60279 -2.5283267e-07 1.2181234e-06 -6.6136326e-07 -1.3152582e-06 -390.60279 0 1120600 -390.60279 -390.60279 -1.9272758e-09 -1.5868663e-08 3.7583094e-09 6.3285263e-09 -390.60279 0 1120700 -390.60279 -390.60279 1.6330466e-09 8.9570094e-10 2.1516923e-09 1.8517464e-09 -390.60279 0 1120724 -390.60279 -390.60279 -1.891067e-09 -4.6236625e-10 -2.1427548e-09 -3.0680799e-09 -390.60279 0 Loop time of 2.19489 on 1 procs for 1324 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.602198929 -390.602791532 -390.602791532 Force two-norm initial, final = 0.335828 4.57021e-12 Force max component initial, final = 0.320142 3.64739e-12 Final line search alpha, max atom move = 1 3.64739e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9228 | 1.9228 | 1.9228 | 0.0 | 87.60 Neigh | 0.023022 | 0.023022 | 0.023022 | 0.0 | 1.05 Comm | 0.051532 | 0.051532 | 0.051532 | 0.0 | 2.35 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.07 Other | | 0.1958 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 54 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 : 1120724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120724 -390.57451 -390.57451 -58.844751 -215.20762 45.369259 -6.6958902 -390.57451 0 1120800 -390.57462 -390.57462 -0.02636018 -0.11959801 0.18671401 -0.14619654 -390.57462 0 1120900 -390.57462 -390.57462 0.028991195 -0.020534504 0.094087565 0.013420524 -390.57462 0 1121000 -390.57462 -390.57462 -0.0488823 -0.10096145 -0.13636041 0.090674961 -390.57462 0 1121100 -390.57462 -390.57462 -0.026335955 -0.067021548 -0.022848624 0.010862306 -390.57462 0 1121200 -390.57462 -390.57462 3.5308227e-05 0.00010516355 7.0104789e-05 -6.9343656e-05 -390.57462 0 1121300 -390.57462 -390.57462 8.8917602e-06 8.1040691e-06 9.0345593e-06 9.5366521e-06 -390.57462 0 1121400 -390.57462 -390.57462 1.8231657e-10 4.0909904e-09 2.2665262e-09 -5.8105669e-09 -390.57462 0 1121500 -390.57462 -390.57462 2.3543353e-11 1.0056531e-10 -4.3383288e-10 4.0389763e-10 -390.57462 0 1121576 -390.57462 -390.57462 -2.2336621e-09 -2.3547762e-09 -6.4365518e-11 -4.2818447e-09 -390.57462 0 Loop time of 0.890145 on 1 procs for 852 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574508261 -390.574616769 -390.574616769 Force two-norm initial, final = 0.263584 5.9811e-12 Force max component initial, final = 0.255907 5.09091e-12 Final line search alpha, max atom move = 1 5.09091e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78452 | 0.78452 | 0.78452 | 0.0 | 88.13 Neigh | 0.0042901 | 0.0042901 | 0.0042901 | 0.0 | 0.48 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 2.60 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.11 Other | | 0.07712 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1121576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121576 -390.54725 -390.54725 -91.020055 -236.78477 25.805293 -62.080687 -390.54725 0 1121600 -390.54744 -390.54744 0.34659454 -3.1815801 4.6093487 -0.38798497 -390.54744 0 1121700 -390.54745 -390.54745 -0.90556762 -0.31077681 -1.4537669 -0.95215912 -390.54745 0 1121800 -390.54745 -390.54745 -0.66525056 -1.5762392 -0.46039608 0.040883577 -390.54745 0 1121900 -390.54745 -390.54745 -0.34416424 -0.50541721 0.26333358 -0.7904091 -390.54745 0 1122000 -390.54745 -390.54745 0.14339147 0.2637799 0.1492489 0.017145607 -390.54745 0 1122100 -390.54745 -390.54745 0.0013422719 0.0013956527 0.0016549465 0.00097621643 -390.54745 0 1122200 -390.54745 -390.54745 -9.2498911e-08 3.6912653e-06 5.2411131e-07 -4.4928733e-06 -390.54745 0 1122300 -390.54745 -390.54745 -3.7690044e-09 -1.7418573e-08 -4.2892654e-09 1.0400825e-08 -390.54745 0 1122400 -390.54745 -390.54745 -9.9993295e-09 -9.7659255e-09 -1.7128237e-08 -3.1038259e-09 -390.54745 0 1122470 -390.54745 -390.54745 6.3993132e-09 4.4168376e-09 6.3508126e-09 8.4302894e-09 -390.54745 0 Loop time of 1.35142 on 1 procs for 894 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.54725324 -390.547447249 -390.547447249 Force two-norm initial, final = 0.296017 1.36389e-11 Force max component initial, final = 0.281543 1.00223e-11 Final line search alpha, max atom move = 1 1.00223e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 85.64 Neigh | 0.0092304 | 0.0092304 | 0.0092304 | 0.0 | 0.68 Comm | 0.07016 | 0.07016 | 0.07016 | 0.0 | 5.19 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1135 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1122470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122470 -390.52201 -390.52201 -34.622746 -123.07292 15.80164 3.4030405 -390.52201 0 1122500 -390.52204 -390.52204 0.087673913 0.059899793 0.18023927 0.022882673 -390.52204 0 1122600 -390.52204 -390.52204 -0.0010880091 -5.3542811e-05 0.002579662 -0.0057901465 -390.52204 0 1122700 -390.52204 -390.52204 -0.0085103792 -0.0025533057 -0.012420761 -0.010557071 -390.52204 0 1122800 -390.52204 -390.52204 -0.00040761206 -0.00052716479 -1.6662493e-05 -0.00067900889 -390.52204 0 1122900 -390.52204 -390.52204 -1.2359598e-08 -2.5071335e-07 1.6520382e-07 4.8430738e-08 -390.52204 0 1123000 -390.52204 -390.52204 -3.0851716e-08 -4.2509367e-08 -3.4088661e-09 -4.6636913e-08 -390.52204 0 1123100 -390.52204 -390.52204 -1.8858806e-08 -9.8846783e-09 -1.5789858e-08 -3.0901882e-08 -390.52204 0 1123111 -390.52204 -390.52204 -6.8065081e-09 -2.2223322e-09 -8.9375563e-09 -9.2596359e-09 -390.52204 0 Loop time of 0.896275 on 1 procs for 641 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522013463 -390.522042698 -390.522042698 Force two-norm initial, final = 0.148452 2.16873e-11 Force max component initial, final = 0.146319 1.10076e-11 Final line search alpha, max atom move = 1 1.10076e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75625 | 0.75625 | 0.75625 | 0.0 | 84.38 Neigh | 0.0043108 | 0.0043108 | 0.0043108 | 0.0 | 0.48 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 3.46 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.08 Other | | 0.1037 | | | 11.57 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1123111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123111 -390.49972 -390.49972 60.798507 53.951658 11.067871 117.37599 -390.49972 0 1123200 -390.49983 -390.49983 -2.0210142 -3.6030426 0.27715913 -2.7371591 -390.49983 0 1123300 -390.49983 -390.49983 -1.1376592 -1.4041911 0.12999302 -2.1387795 -390.49983 0 1123400 -390.49983 -390.49983 -1.3421058 -2.984541 -0.40515325 -0.63662315 -390.49983 0 1123500 -390.49983 -390.49983 0.14054299 0.82491187 -0.19444374 -0.20883916 -390.49983 0 1123600 -390.49983 -390.49983 -0.0014326686 -0.00098310899 -0.00094139775 -0.0023734991 -390.49983 0 1123700 -390.49983 -390.49983 -0.00057766206 -0.00062986814 -0.0005892637 -0.00051385433 -390.49983 0 1123800 -390.49983 -390.49983 -1.6618833e-05 -1.4569404e-05 -3.1851931e-05 -3.4351637e-06 -390.49983 0 1123900 -390.49983 -390.49983 1.4772202e-08 1.4961571e-08 1.7818842e-08 1.1536194e-08 -390.49983 0 1124000 -390.49983 -390.49983 5.8171069e-08 3.1367529e-08 5.8232847e-08 8.4912831e-08 -390.49983 0 1124037 -390.49983 -390.49983 4.2656536e-09 9.1646055e-09 -1.1128789e-09 4.7452341e-09 -390.49983 0 Loop time of 1.77634 on 1 procs for 926 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49972138 -390.499834222 -390.499834222 Force two-norm initial, final = 0.156712 1.57073e-11 Force max component initial, final = 0.13954 1.08955e-11 Final line search alpha, max atom move = 1 1.08955e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 84.12 Neigh | 0.03769 | 0.03769 | 0.03769 | 0.0 | 2.12 Comm | 0.056223 | 0.056223 | 0.056223 | 0.0 | 3.17 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0133 | 0.0133 | 0.0133 | 0.0 | 0.75 Other | | 0.1747 | | | 9.83 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1124037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124037 -390.48269 -390.48269 134.07525 199.89223 1.388708 200.9448 -390.48269 0 1124100 -390.48312 -390.48312 -4.9035689 -17.401643 6.6982091 -4.0072733 -390.48312 0 1124200 -390.48314 -390.48314 -0.33063917 0.28252201 -1.2848756 0.01043611 -390.48314 0 1124300 -390.48314 -390.48314 0.5722411 0.45380164 1.375867 -0.11294534 -390.48314 0 1124400 -390.48314 -390.48314 0.072157539 0.050909573 0.21219551 -0.046632461 -390.48314 0 1124500 -390.48314 -390.48314 0.0091380049 0.0058637883 0.034416966 -0.012866739 -390.48314 0 1124600 -390.48314 -390.48314 0.015898842 0.024369085 0.020760329 0.0025671119 -390.48314 0 1124700 -390.48314 -390.48314 0.0006746209 -0.00059214397 0.00035139752 0.0022646092 -390.48314 0 1124800 -390.48314 -390.48314 0.00021622413 0.00058199604 -0.00018731711 0.00025399346 -390.48314 0 1124900 -390.48314 -390.48314 4.842434e-08 3.0553708e-07 -5.1302585e-08 -1.0896147e-07 -390.48314 0 1125000 -390.48314 -390.48314 1.9423369e-09 3.6044472e-09 -1.2387652e-09 3.4613287e-09 -390.48314 0 1125037 -390.48314 -390.48314 -6.262493e-09 -1.3838291e-08 -3.4624905e-09 -1.4866978e-09 -390.48314 0 Loop time of 1.34493 on 1 procs for 1000 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482687077 -390.483136538 -390.483136538 Force two-norm initial, final = 0.341726 1.73881e-11 Force max component initial, final = 0.238909 1.64521e-11 Final line search alpha, max atom move = 1 1.64521e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 89.27 Neigh | 0.010764 | 0.010764 | 0.010764 | 0.0 | 0.80 Comm | 0.04049 | 0.04049 | 0.04049 | 0.0 | 3.01 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.08 Other | | 0.0918 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1125037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125037 -390.47369 -390.47369 125.63333 223.71594 -20.17414 173.35818 -390.47369 0 1125100 -390.47405 -390.47405 7.9568426 5.7252257 15.296889 2.8484126 -390.47405 0 1125200 -390.47406 -390.47406 0.016100507 0.18082221 0.17633484 -0.30885553 -390.47406 0 1125300 -390.47406 -390.47406 -0.28988968 -0.45682953 -0.061275645 -0.35156386 -390.47406 0 1125400 -390.47406 -390.47406 0.017523474 0.045353321 0.076389329 -0.069172227 -390.47406 0 1125500 -390.47406 -390.47406 0.0030464539 0.0076390924 -0.012502337 0.014002606 -390.47406 0 1125600 -390.47406 -390.47406 0.0013953022 -0.0062718082 -0.0016518367 0.012109551 -390.47406 0 1125700 -390.47406 -390.47406 0.001756221 0.001388882 0.0017087783 0.0021710028 -390.47406 0 1125800 -390.47406 -390.47406 2.2371668e-05 2.1744855e-05 1.9121578e-05 2.624857e-05 -390.47406 0 1125900 -390.47406 -390.47406 2.8438379e-09 3.7170763e-09 4.7057438e-09 1.0869363e-10 -390.47406 0 1126000 -390.47406 -390.47406 -3.4197521e-10 6.7941502e-10 -6.7830839e-10 -1.0270323e-09 -390.47406 0 1126035 -390.47406 -390.47406 -8.3888746e-10 -2.5396373e-09 7.1476834e-10 -6.9179337e-10 -390.47406 0 Loop time of 1.08863 on 1 procs for 998 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473692448 -390.474060551 -390.474060551 Force two-norm initial, final = 0.340393 3.70807e-12 Force max component initial, final = 0.266034 3.01981e-12 Final line search alpha, max atom move = 1 3.01981e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90863 | 0.90863 | 0.90863 | 0.0 | 83.47 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 2.29 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 2.72 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.11 Other | | 0.1241 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 48 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 : 1126035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126035 -390.47421 -390.47421 -7.5501186 69.273228 -46.723779 -45.199805 -390.47421 0 1126100 -390.4743 -390.4743 0.95613261 1.3512004 0.98375986 0.5334376 -390.4743 0 1126200 -390.4743 -390.4743 -0.18013749 0.097945796 -0.25454256 -0.3838157 -390.4743 0 1126300 -390.4743 -390.4743 -0.024621399 0.012476396 -0.096311099 0.0099705064 -390.4743 0 1126400 -390.4743 -390.4743 -0.0036280419 -0.0011849111 -0.0043750227 -0.0053241918 -390.4743 0 1126500 -390.4743 -390.4743 -9.6112905e-06 1.5591781e-05 -8.9187142e-05 4.476149e-05 -390.4743 0 1126600 -390.4743 -390.4743 -1.8121519e-06 -4.8479706e-06 3.1032141e-07 -8.988064e-07 -390.4743 0 1126700 -390.4743 -390.4743 1.0819765e-07 2.2580259e-07 2.4115017e-07 -1.4235982e-07 -390.4743 0 1126800 -390.4743 -390.4743 -1.7851553e-10 1.2031085e-10 -1.1811756e-09 5.253182e-10 -390.4743 0 1126866 -390.4743 -390.4743 -4.6627522e-10 -3.8993276e-10 -2.2431894e-09 1.2342965e-09 -390.4743 0 Loop time of 0.958972 on 1 procs for 831 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474206558 -390.474299822 -390.474299822 Force two-norm initial, final = 0.116394 3.17723e-12 Force max component initial, final = 0.0823936 2.66807e-12 Final line search alpha, max atom move = 1 2.66807e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83223 | 0.83223 | 0.83223 | 0.0 | 86.78 Neigh | 0.0044971 | 0.0044971 | 0.0044971 | 0.0 | 0.47 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.49 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.10 Other | | 0.09724 | | | 10.14 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: 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 = 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 : 1126866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126866 -390.48717 -390.48717 -141.92693 -82.714204 -60.178729 -282.88785 -390.48717 0 1126900 -390.48864 -390.48864 5.8130894 13.995965 -1.1573171 4.6006202 -390.48864 0 1127000 -390.48882 -390.48882 0.83177009 -0.082445668 2.2847638 0.29299213 -390.48882 0 1127100 -390.48882 -390.48882 1.0306881 0.24921787 0.50714265 2.3357038 -390.48882 0 1127200 -390.48882 -390.48882 0.62602824 1.3184252 -0.11342651 0.67308604 -390.48882 0 1127300 -390.48882 -390.48882 -0.042467774 -0.066551673 -0.055421053 -0.0054305952 -390.48882 0 1127400 -390.48882 -390.48882 0.0046950907 0.097521962 -0.00192473 -0.08151196 -390.48882 0 1127500 -390.48882 -390.48882 0.1179715 0.13313755 0.14995494 0.070821998 -390.48882 0 1127600 -390.48882 -390.48882 -0.031688106 -0.020360611 -0.020513689 -0.054190018 -390.48882 0 1127700 -390.48882 -390.48882 0.00031105182 -0.00029451227 0.0011770765 5.0591225e-05 -390.48882 0 1127800 -390.48882 -390.48882 0.00011055578 9.1193519e-05 0.00012075484 0.000119719 -390.48882 0 1127900 -390.48882 -390.48882 3.4437101e-07 4.5063845e-08 -4.1236609e-06 5.1117101e-06 -390.48882 0 1128000 -390.48882 -390.48882 1.3252327e-08 3.3031524e-08 3.0880504e-08 -2.4155046e-08 -390.48882 0 1128066 -390.48882 -390.48882 -2.6292424e-09 -1.4642447e-09 -4.2442596e-09 -2.1792228e-09 -390.48882 0 Loop time of 1.68217 on 1 procs for 1200 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487170794 -390.488822754 -390.488822754 Force two-norm initial, final = 0.372408 6.20644e-12 Force max component initial, final = 0.336454 5.04557e-12 Final line search alpha, max atom move = 1 5.04557e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 85.84 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 1.41 Comm | 0.058607 | 0.058607 | 0.058607 | 0.0 | 3.48 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.07 Other | | 0.1543 | | | 9.17 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1128066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128066 -390.51219 -390.51219 -126.74085 -46.021906 -70.74692 -263.45372 -390.51219 0 1128100 -390.5132 -390.5132 -29.272684 -59.934259 -16.812892 -11.0709 -390.5132 0 1128200 -390.51332 -390.51332 -1.1052314 -0.013900135 -0.15265298 -3.149141 -390.51332 0 1128300 -390.51332 -390.51332 -0.72101782 -1.4146519 -0.68548505 -0.062916509 -390.51332 0 1128400 -390.51332 -390.51332 -0.6127382 -0.16848028 -0.49888286 -1.1708515 -390.51332 0 1128500 -390.51332 -390.51332 -0.052533729 -0.078357416 -0.033995975 -0.045247797 -390.51332 0 1128600 -390.51332 -390.51332 -0.027867249 -0.075174876 0.015243807 -0.023670678 -390.51332 0 1128700 -390.51332 -390.51332 -0.0011369866 -0.0013718116 -0.00068128052 -0.0013578676 -390.51332 0 1128800 -390.51332 -390.51332 -7.4028679e-07 -9.7907016e-05 -6.5653117e-05 0.00016133927 -390.51332 0 1128900 -390.51332 -390.51332 -1.8146538e-07 2.133546e-07 -1.5966786e-07 -5.9808289e-07 -390.51332 0 1129000 -390.51332 -390.51332 6.9881122e-09 1.7391907e-08 2.7080094e-08 -2.3507664e-08 -390.51332 0 1129032 -390.51332 -390.51332 4.628972e-09 3.8505192e-09 3.7663455e-09 6.2700512e-09 -390.51332 0 Loop time of 1.2858 on 1 procs for 966 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512188698 -390.513318938 -390.513318938 Force two-norm initial, final = 0.341147 1.02875e-11 Force max component initial, final = 0.313242 7.45556e-12 Final line search alpha, max atom move = 1 7.45556e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 88.56 Neigh | 0.024386 | 0.024386 | 0.024386 | 0.0 | 1.90 Comm | 0.026691 | 0.026691 | 0.026691 | 0.0 | 2.08 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.08 Other | | 0.0948 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 1129032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129032 -390.53514 -390.53514 -75.327817 6.2776529 -75.050078 -157.21103 -390.53514 0 1129100 -390.53549 -390.53549 -3.1960943 0.082725782 -7.9446557 -1.7263529 -390.53549 0 1129200 -390.53549 -390.53549 0.31211924 0.78703381 0.45382715 -0.30450323 -390.53549 0 1129300 -390.53549 -390.53549 -0.40827997 -0.56618996 0.010961249 -0.66961119 -390.53549 0 1129400 -390.53549 -390.53549 0.0024415475 0.0026808467 0.0021545927 0.0024892029 -390.53549 0 1129500 -390.53549 -390.53549 0.00032235158 0.00024393051 0.00045092898 0.00027219525 -390.53549 0 1129600 -390.53549 -390.53549 1.2577109e-05 7.1895022e-06 1.1049631e-05 1.9492195e-05 -390.53549 0 1129700 -390.53549 -390.53549 1.3569768e-08 3.0697424e-08 -1.6320714e-08 2.6332594e-08 -390.53549 0 1129800 -390.53549 -390.53549 2.1884366e-09 -2.1509775e-11 3.7810309e-09 2.8057888e-09 -390.53549 0 1129835 -390.53549 -390.53549 -4.1702685e-10 -1.8385519e-09 9.0400091e-10 -3.1652956e-10 -390.53549 0 Loop time of 1.69646 on 1 procs for 803 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535144723 -390.535492421 -390.535492421 Force two-norm initial, final = 0.213511 4.87621e-12 Force max component initial, final = 0.186877 2.18505e-12 Final line search alpha, max atom move = 1 2.18505e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 84.35 Neigh | 0.014888 | 0.014888 | 0.014888 | 0.0 | 0.88 Comm | 0.075044 | 0.075044 | 0.075044 | 0.0 | 4.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.1745 | | | 10.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1129835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129835 -390.54635 -390.54635 -30.200255 36.773495 -65.788344 -61.585917 -390.54635 0 1129900 -390.5464 -390.5464 -0.019107854 -0.57189527 0.16816082 0.34641089 -390.5464 0 1130000 -390.5464 -390.5464 -0.036272818 0.0090988274 -0.055658126 -0.062259154 -390.5464 0 1130100 -390.5464 -390.5464 -0.11078247 -0.099874986 -0.017678539 -0.21479389 -390.5464 0 1130200 -390.5464 -390.5464 0.04750836 0.053893914 0.086324366 0.0023068 -390.5464 0 1130300 -390.5464 -390.5464 0.0026299919 0.0018928659 0.0016046716 0.004392438 -390.5464 0 1130400 -390.5464 -390.5464 0.0038926461 0.0048183453 0.0013422253 0.0055173678 -390.5464 0 1130500 -390.5464 -390.5464 0.0013139456 0.00041618979 0.0037947412 -0.00026909406 -390.5464 0 1130600 -390.5464 -390.5464 -6.8923869e-05 9.4762792e-05 -1.439216e-05 -0.00028714224 -390.5464 0 1130700 -390.5464 -390.5464 -6.03527e-07 -7.7768674e-06 -1.5162179e-05 2.1128466e-05 -390.5464 0 1130710 -390.5464 -390.5464 -3.3649493e-06 -2.8295961e-06 -3.2257977e-06 -4.039454e-06 -390.5464 0 Loop time of 1.19047 on 1 procs for 875 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546345231 -390.54640027 -390.54640027 Force two-norm initial, final = 0.11734 7.20133e-09 Force max component initial, final = 0.0781929 4.80118e-09 Final line search alpha, max atom move = 1 4.80118e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98982 | 0.98982 | 0.98982 | 0.0 | 83.14 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 1.94 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 1.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.08 Other | | 0.1533 | | | 12.88 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1130710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130710 -390.54116 -390.54116 13.61666 64.396706 -51.900398 28.353673 -390.54116 0 1130800 -390.54118 -390.54118 0.051393224 -0.063622655 -0.10914146 0.32694379 -390.54118 0 1130900 -390.54118 -390.54118 -0.047808408 -0.28721002 0.13945556 0.0043292334 -390.54118 0 1131000 -390.54118 -390.54118 -0.02061364 -0.083772368 0.11616716 -0.094235712 -390.54118 0 1131100 -390.54118 -390.54118 -0.001085168 0.0024249176 0.0041709924 -0.009851414 -390.54118 0 1131200 -390.54118 -390.54118 0.002563681 0.0039514003 0.0011585573 0.0025810852 -390.54118 0 1131252 -390.54118 -390.54118 0.0017715965 0.0020354367 0.0030682936 0.0002110591 -390.54118 0 Loop time of 0.591516 on 1 procs for 542 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541162034 -390.541178414 -390.541178414 Force two-norm initial, final = 0.104277 5.72713e-06 Force max component initial, final = 0.076535 3.64707e-06 Final line search alpha, max atom move = 1 3.64707e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51554 | 0.51554 | 0.51554 | 0.0 | 87.16 Neigh | 0.0022087 | 0.0022087 | 0.0022087 | 0.0 | 0.37 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 2.41 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.10 Other | | 0.0588 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1131252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131252 -390.51642 -390.51642 73.71142 97.068313 -29.661122 153.72707 -390.51642 0 1131300 -390.51672 -390.51672 19.442719 15.069083 29.110324 14.148752 -390.51672 0 1131400 -390.51675 -390.51675 0.43205434 0.39947122 0.41109551 0.48559628 -390.51675 0 1131500 -390.51675 -390.51675 0.47117901 0.81538499 0.2561687 0.34198334 -390.51675 0 1131600 -390.51675 -390.51675 0.073352666 0.020322166 0.14468663 0.055049203 -390.51675 0 1131700 -390.51675 -390.51675 0.01199037 -0.0062683193 0.011734666 0.030504763 -390.51675 0 1131800 -390.51675 -390.51675 0.085906525 0.080812213 0.10754695 0.06936041 -390.51675 0 1131900 -390.51675 -390.51675 0.034483103 0.043285655 0.020900084 0.03926357 -390.51675 0 1131952 -390.51675 -390.51675 0.0095052754 -0.00097325905 0.0074726123 0.022016473 -390.51675 0 Loop time of 0.799184 on 1 procs for 700 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516418613 -390.5167526 -390.5167526 Force two-norm initial, final = 0.224584 3.46392e-05 Force max component initial, final = 0.182708 2.61658e-05 Final line search alpha, max atom move = 1 2.61658e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68659 | 0.68659 | 0.68659 | 0.0 | 85.91 Neigh | 0.014257 | 0.014257 | 0.014257 | 0.0 | 1.78 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 2.53 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.0771 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1131952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131952 -390.47023 -390.47023 152.48302 121.8708 3.8825147 331.69576 -390.47023 0 1132000 -390.47181 -390.47181 -5.7380781 8.1940288 -19.306047 -6.1022166 -390.47181 0 1132100 -390.47195 -390.47195 -1.2650741 -0.66227398 -2.0453991 -1.0875491 -390.47195 0 1132200 -390.47195 -390.47195 -0.91371845 -0.9988993 -1.9311717 0.18891565 -390.47195 0 1132300 -390.47195 -390.47195 -0.10527575 0.022154425 0.01294834 -0.35093 -390.47195 0 1132400 -390.47195 -390.47195 0.0019019756 0.018836189 0.0013640521 -0.014494314 -390.47195 0 1132500 -390.47195 -390.47195 0.0045823683 0.0076801976 0.0076671196 -0.0016002124 -390.47195 0 1132600 -390.47195 -390.47195 0.00024167371 0.00023672042 0.00022660146 0.00026169925 -390.47195 0 1132656 -390.47195 -390.47195 1.2287836e-07 -3.2934043e-05 2.3430497e-05 9.8721808e-06 -390.47195 0 Loop time of 0.750961 on 1 procs for 704 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470229974 -390.471950714 -390.471950714 Force two-norm initial, final = 0.434846 4.9801e-08 Force max component initial, final = 0.394276 3.916e-08 Final line search alpha, max atom move = 1 3.916e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64904 | 0.64904 | 0.64904 | 0.0 | 86.43 Neigh | 0.023313 | 0.023313 | 0.023313 | 0.0 | 3.10 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.54 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.05863 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 1132656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132656 -390.40926 -390.40926 228.71113 105.4557 48.787223 531.89048 -390.40926 0 1132700 -390.41429 -390.41429 15.055844 48.914778 -9.0473413 5.300096 -390.41429 0 1132800 -390.41485 -390.41485 -0.42945739 -0.80528504 -0.27917253 -0.20391459 -390.41485 0 1132900 -390.41486 -390.41486 1.1816845 0.4279858 0.14986623 2.9672014 -390.41486 0 1133000 -390.41486 -390.41486 0.21445298 0.24008092 -0.081797462 0.48507549 -390.41486 0 1133100 -390.41486 -390.41486 0.027714451 0.12924993 -0.022944713 -0.023161863 -390.41486 0 1133200 -390.41486 -390.41486 0.035030226 0.028387554 0.047108326 0.029594799 -390.41486 0 1133300 -390.41486 -390.41486 0.0073072675 0.002091764 0.016087899 0.00374214 -390.41486 0 1133400 -390.41486 -390.41486 0.00034792505 0.00037948322 0.00032429043 0.00034000151 -390.41486 0 1133500 -390.41486 -390.41486 -5.3758939e-08 4.7836604e-08 -2.7855404e-07 6.9440615e-08 -390.41486 0 1133597 -390.41486 -390.41486 2.0560604e-09 5.3559736e-09 -1.1700804e-09 1.982288e-09 -390.41486 0 Loop time of 1.06772 on 1 procs for 941 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409255276 -390.414856046 -390.414856046 Force two-norm initial, final = 0.67375 7.82282e-12 Force max component initial, final = 0.632424 6.37326e-12 Final line search alpha, max atom move = 1 6.37326e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87169 | 0.87169 | 0.87169 | 0.0 | 81.64 Neigh | 0.057503 | 0.057503 | 0.057503 | 0.0 | 5.39 Comm | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.54 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.10 Other | | 0.1102 | | | 10.32 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 78 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 : 1133597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133597 -390.35491 -390.35491 317.75295 120.69499 115.25253 717.31133 -390.35491 0 1133600 -390.3555 -390.3555 372.65396 359.09554 342.73972 416.12662 -390.3555 0 1133700 -390.37006 -390.37006 5.5287655 -0.37617414 -26.026004 42.988475 -390.37006 0 1133800 -390.37028 -390.37028 8.7333382 -4.591578 19.255293 11.5363 -390.37028 0 1133900 -390.37031 -390.37031 -1.3388002 -1.8708198 -2.0442195 -0.10136116 -390.37031 0 1134000 -390.37032 -390.37032 -1.494154 -4.5469825 -1.1159017 1.1804221 -390.37032 0 1134100 -390.37032 -390.37032 -0.46967751 -0.42334712 -1.0102544 0.02456903 -390.37032 0 1134200 -390.37032 -390.37032 -0.15116928 -0.0306022 -0.14397472 -0.2789309 -390.37032 0 1134300 -390.37032 -390.37032 -0.054303402 0.14833783 -0.13634571 -0.17490233 -390.37032 0 1134400 -390.37032 -390.37032 -0.049779068 -0.020188153 -0.12760815 -0.0015409031 -390.37032 0 1134500 -390.37032 -390.37032 -0.038645128 0.019386145 -0.1178714 -0.017450134 -390.37032 0 1134600 -390.37032 -390.37032 -0.0073825949 -0.013107312 -0.0038144608 -0.0052260118 -390.37032 0 1134700 -390.37032 -390.37032 0.012400189 0.011669884 0.011564693 0.013965989 -390.37032 0 1134800 -390.37032 -390.37032 -0.00022357288 -0.00019873315 -0.00027557493 -0.00019641055 -390.37032 0 1134900 -390.37032 -390.37032 1.3939801e-05 1.3390653e-05 1.5218587e-05 1.3210162e-05 -390.37032 0 1135000 -390.37032 -390.37032 -9.131892e-08 -1.1330864e-07 -1.6370233e-07 3.054211e-09 -390.37032 0 1135100 -390.37032 -390.37032 -6.7216409e-09 -1.419717e-09 -4.5725966e-08 2.698076e-08 -390.37032 0 1135189 -390.37032 -390.37032 -4.0968284e-09 -3.715105e-09 -1.9739236e-09 -6.6014568e-09 -390.37032 0 Loop time of 1.94591 on 1 procs for 1592 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354905612 -390.370316252 -390.370316252 Force two-norm initial, final = 0.914022 1.27212e-11 Force max component initial, final = 0.853409 7.85265e-12 Final line search alpha, max atom move = 1 7.85265e-12 Iterations, force evaluations = 1592 3184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6194 | 1.6194 | 1.6194 | 0.0 | 83.22 Neigh | 0.063824 | 0.063824 | 0.063824 | 0.0 | 3.28 Comm | 0.074476 | 0.074476 | 0.074476 | 0.0 | 3.83 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.02 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.09 Other | | 0.1861 | | | 9.56 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 147 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135189 -390.33841 -390.33841 205.01918 56.05994 92.534748 466.46286 -390.33841 0 1135200 -390.34267 -390.34267 150.60779 248.3863 96.735853 106.70121 -390.34267 0 1135300 -390.3441 -390.3441 10.664288 -2.7192444 21.325292 13.386816 -390.3441 0 1135400 -390.34415 -390.34415 0.20104691 0.72387006 0.012300535 -0.13302987 -390.34415 0 1135500 -390.34415 -390.34415 -0.9364608 -1.3796587 -0.47585215 -0.95387155 -390.34415 0 1135600 -390.34415 -390.34415 0.2558055 -0.31857588 0.9261323 0.15986008 -390.34415 0 1135700 -390.34416 -390.34416 0.014713112 0.052872098 -0.0086008217 -0.00013193996 -390.34416 0 1135770 -390.34416 -390.34416 0.011939979 0.024096174 0.011382044 0.0003417174 -390.34416 0 Loop time of 0.594607 on 1 procs for 581 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 = -390.338410005 -390.344155025 -390.344155025 Force two-norm initial, final = 0.602459 3.18337e-05 Force max component initial, final = 0.555668 2.87238e-05 Final line search alpha, max atom move = 1 2.87238e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48941 | 0.48941 | 0.48941 | 0.0 | 82.31 Neigh | 0.036792 | 0.036792 | 0.036792 | 0.0 | 6.19 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 2.95 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.05013 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 84 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 : 1135770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135770 -390.3149 -390.3149 -1.1425013 -130.58885 19.954101 107.20724 -390.3149 0 1135800 -390.31565 -390.31565 -30.23671 -46.907118 -13.434788 -30.368224 -390.31565 0 1135900 -390.3157 -390.3157 -0.30986234 -6.3082606 2.7405982 2.6380755 -390.3157 0 1136000 -390.3157 -390.3157 0.20834384 0.16152328 0.34540556 0.11810268 -390.3157 0 1136100 -390.3157 -390.3157 0.12741662 0.12004215 0.12442879 0.13777893 -390.3157 0 1136200 -390.3157 -390.3157 0.00063714549 -0.030828607 0.014190943 0.0185491 -390.3157 0 1136300 -390.3157 -390.3157 -0.0073038529 -0.0041000839 -0.044774105 0.02696263 -390.3157 0 1136400 -390.3157 -390.3157 -0.035004054 -0.023178357 -0.018886472 -0.062947332 -390.3157 0 1136500 -390.3157 -390.3157 0.0053144918 0.0047402158 0.023874527 -0.012671268 -390.3157 0 1136600 -390.3157 -390.3157 -4.9611262e-05 2.4139246e-05 1.8629025e-06 -0.00017483593 -390.3157 0 1136700 -390.3157 -390.3157 -7.7621955e-07 8.0636948e-07 1.353014e-06 -4.4880421e-06 -390.3157 0 1136800 -390.3157 -390.3157 -6.753735e-08 -4.8757335e-08 -1.1342966e-07 -4.0425057e-08 -390.3157 0 1136900 -390.3157 -390.3157 8.5938931e-09 -1.5058395e-08 5.0172457e-09 3.5822829e-08 -390.3157 0 1136994 -390.3157 -390.3157 -4.3260403e-09 -3.2467866e-09 -5.9830745e-10 -9.133027e-09 -390.3157 0 Loop time of 1.4489 on 1 procs for 1224 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.314897946 -390.315699639 -390.315699639 Force two-norm initial, final = 0.223364 1.18299e-11 Force max component initial, final = 0.155647 1.08844e-11 Final line search alpha, max atom move = 1 1.08844e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2749 | 1.2749 | 1.2749 | 0.0 | 87.99 Neigh | 0.019597 | 0.019597 | 0.019597 | 0.0 | 1.35 Comm | 0.030986 | 0.030986 | 0.030986 | 0.0 | 2.14 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.09 Other | | 0.1219 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 1136994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136994 -390.27797 -390.27797 -27.051929 -144.95303 0.11071779 63.686529 -390.27797 0 1137000 -390.27851 -390.27851 -40.812255 -85.783693 10.065067 -46.718139 -390.27851 0 1137100 -390.27859 -390.27859 -1.7459792 0.47664959 -4.5221155 -1.1924717 -390.27859 0 1137200 -390.27859 -390.27859 -0.94916816 -1.5489919 -1.4844677 0.18595516 -390.27859 0 1137300 -390.27859 -390.27859 -0.33497373 -0.61043278 0.23851868 -0.63300708 -390.27859 0 1137400 -390.27859 -390.27859 0.028361695 0.053925429 0.096510999 -0.065351344 -390.27859 0 1137500 -390.27859 -390.27859 0.014238215 0.0030218931 -0.00030580181 0.039998554 -390.27859 0 1137600 -390.27859 -390.27859 0.0028889347 0.0032400853 0.0031902922 0.0022364267 -390.27859 0 1137700 -390.27859 -390.27859 0.00047790824 0.00059365875 0.00039111864 0.00044894733 -390.27859 0 1137800 -390.27859 -390.27859 5.0439744e-06 5.7265807e-06 3.4678519e-06 5.9374906e-06 -390.27859 0 1137900 -390.27859 -390.27859 -8.6526105e-09 -2.0482457e-08 -7.3725194e-10 -4.7381228e-09 -390.27859 0 1137901 -390.27859 -390.27859 -8.0049346e-10 1.3117944e-09 -1.8022777e-09 -1.9109971e-09 -390.27859 0 Loop time of 1.12551 on 1 procs for 907 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277970454 -390.27859087 -390.27859087 Force two-norm initial, final = 0.208167 6.28531e-12 Force max component initial, final = 0.172777 2.2776e-12 Final line search alpha, max atom move = 1 2.2776e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99725 | 0.99725 | 0.99725 | 0.0 | 88.60 Neigh | 0.0095575 | 0.0095575 | 0.0095575 | 0.0 | 0.85 Comm | 0.022358 | 0.022358 | 0.022358 | 0.0 | 1.99 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.08 Other | | 0.09516 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 22 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 : 1137901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137901 -390.2317 -390.2317 62.47286 -11.076587 8.2520973 190.24307 -390.2317 0 1138000 -390.2331 -390.2331 -3.0481129 -3.1364211 -2.2741282 -3.7337894 -390.2331 0 1138100 -390.2331 -390.2331 0.49477593 0.78197422 0.31721122 0.38514234 -390.2331 0 1138200 -390.2331 -390.2331 0.23489659 0.38750181 -0.060436973 0.37762494 -390.2331 0 1138300 -390.2331 -390.2331 -0.079994823 -0.14626433 -0.075782655 -0.017937486 -390.2331 0 1138400 -390.2331 -390.2331 -0.010862353 -0.03186847 -0.012613093 0.011894504 -390.2331 0 1138500 -390.2331 -390.2331 -8.660199e-05 -2.846069e-05 -0.00020414497 -2.7200306e-05 -390.2331 0 1138600 -390.2331 -390.2331 -5.65435e-06 2.8383563e-06 -6.1120302e-05 4.1318896e-05 -390.2331 0 1138700 -390.2331 -390.2331 3.6645897e-07 1.7167012e-07 5.1502264e-07 4.1268415e-07 -390.2331 0 1138755 -390.2331 -390.2331 -1.9134828e-08 1.0027437e-08 -5.2125031e-08 -1.5306891e-08 -390.2331 0 Loop time of 0.899316 on 1 procs for 854 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.23169682 -390.233100376 -390.233100376 Force two-norm initial, final = 0.259982 6.64617e-11 Force max component initial, final = 0.226762 6.21358e-11 Final line search alpha, max atom move = 1 6.21358e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73146 | 0.73146 | 0.73146 | 0.0 | 81.33 Neigh | 0.029207 | 0.029207 | 0.029207 | 0.0 | 3.25 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 4.05 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.18 Other | | 0.1005 | | | 11.18 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1138755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138755 -390.23563 -390.23563 -34.873164 2.1617863 -24.722003 -82.059274 -390.23563 0 1138800 -390.23569 -390.23569 4.1250761 2.8591983 2.9896128 6.5264172 -390.23569 0 1138900 -390.23569 -390.23569 1.4652004 2.2417221 -0.29753416 2.4514132 -390.23569 0 1139000 -390.2357 -390.2357 0.80625415 1.2376316 1.3103744 -0.1292435 -390.2357 0 1139100 -390.2357 -390.2357 0.43545211 0.12056738 0.79443414 0.3913548 -390.2357 0 1139200 -390.2357 -390.2357 0.092446232 0.013021806 0.22561268 0.038704207 -390.2357 0 1139300 -390.2357 -390.2357 0.015220156 0.096337163 -0.085214812 0.034538117 -390.2357 0 1139400 -390.2357 -390.2357 -0.011026455 -0.0074318547 -0.014672539 -0.01097497 -390.2357 0 1139500 -390.2357 -390.2357 1.440945e-05 -0.00022834531 -0.00022385725 0.0004954309 -390.2357 0 1139600 -390.2357 -390.2357 2.4593163e-07 -4.0827444e-07 8.3959435e-07 3.0647498e-07 -390.2357 0 1139700 -390.2357 -390.2357 1.4628196e-08 2.1855044e-08 2.6537151e-08 -4.5076078e-09 -390.2357 0 1139728 -390.2357 -390.2357 1.5329414e-09 -2.906048e-09 -1.804569e-10 7.6853291e-09 -390.2357 0 Loop time of 1.01766 on 1 procs for 973 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.235631921 -390.235696183 -390.235696183 Force two-norm initial, final = 0.104107 1.77802e-11 Force max component initial, final = 0.0978249 9.16197e-12 Final line search alpha, max atom move = 1 9.16197e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89577 | 0.89577 | 0.89577 | 0.0 | 88.02 Neigh | 0.0067644 | 0.0067644 | 0.0067644 | 0.0 | 0.66 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 2.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.10 Other | | 0.09034 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1139728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139728 -390.18438 -390.18438 160.94179 98.612283 32.795388 351.4177 -390.18438 0 1139800 -390.18723 -390.18723 -1.8309676 -1.7062663 -1.6930394 -2.0935972 -390.18723 0 1139900 -390.18727 -390.18727 0.029463791 -0.15537563 0.105507 0.13826 -390.18727 0 1140000 -390.18727 -390.18727 0.1270633 0.10545964 0.19374315 0.081987123 -390.18727 0 1140100 -390.18727 -390.18727 0.069405666 0.12172046 -0.082597628 0.16909417 -390.18727 0 1140200 -390.18727 -390.18727 0.022249658 -0.0051489075 0.045895142 0.026002741 -390.18727 0 1140300 -390.18727 -390.18727 -0.0053510163 -0.0028116247 -0.0042701037 -0.0089713204 -390.18727 0 1140326 -390.18727 -390.18727 -0.00054794537 -0.0010233039 -0.00059238055 -2.8151639e-05 -390.18727 0 Loop time of 0.631238 on 1 procs for 598 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.184381292 -390.187270043 -390.187270043 Force two-norm initial, final = 0.468128 2.05212e-06 Force max component initial, final = 0.41891 1.22022e-06 Final line search alpha, max atom move = 1 1.22022e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 78.09 Neigh | 0.060109 | 0.060109 | 0.060109 | 0.0 | 9.52 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.56 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.0613 | | | 9.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 61 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 : 1140326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140326 -390.13495 -390.13495 244.12854 170.53348 59.600225 502.2519 -390.13495 0 1140400 -390.13984 -390.13984 -4.6405354 -7.8823242 1.6812971 -7.720579 -390.13984 0 1140500 -390.13992 -390.13992 -2.1389181 -5.5385165 1.3176423 -2.1958803 -390.13992 0 1140600 -390.13992 -390.13992 -0.51975385 -1.6775361 1.234668 -1.1163934 -390.13992 0 1140700 -390.13992 -390.13992 0.075909361 0.07681987 0.061722342 0.089185872 -390.13992 0 1140800 -390.13992 -390.13992 0.00013577916 0.00050680179 7.9163347e-05 -0.00017862767 -390.13992 0 1140889 -390.13992 -390.13992 -4.5573392e-05 0.00022851376 -0.00047059066 0.00010535672 -390.13992 0 Loop time of 0.580627 on 1 procs for 563 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.134947869 -390.13992286 -390.13992286 Force two-norm initial, final = 0.667578 6.83224e-07 Force max component initial, final = 0.598897 5.61381e-07 Final line search alpha, max atom move = 1 5.61381e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48657 | 0.48657 | 0.48657 | 0.0 | 83.80 Neigh | 0.031966 | 0.031966 | 0.031966 | 0.0 | 5.51 Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 2.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.10 Other | | 0.04526 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1140889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140889 -390.09506 -390.09506 306.64778 227.2708 75.063061 617.60949 -390.09506 0 1140900 -390.10061 -390.10061 -25.748039 -63.941352 -38.954236 25.651472 -390.10061 0 1141000 -390.1022 -390.1022 0.79154015 1.3275797 -1.3862188 2.4332596 -390.1022 0 1141100 -390.10226 -390.10226 1.1684921 1.9776965 -0.33577522 1.863555 -390.10226 0 1141200 -390.10226 -390.10226 1.609581 0.09009104 3.078466 1.6601859 -390.10226 0 1141300 -390.10226 -390.10226 -0.5313393 -0.57382459 -0.87594678 -0.14424654 -390.10226 0 1141400 -390.10226 -390.10226 -0.19249313 -0.21450406 -0.061275763 -0.30169956 -390.10226 0 1141500 -390.10226 -390.10226 -0.11936805 -0.11408936 -0.067951088 -0.17606371 -390.10226 0 1141600 -390.10226 -390.10226 0.0052615557 0.02839744 0.00037202643 -0.0129848 -390.10226 0 1141700 -390.10226 -390.10226 0.00031958757 0.000762307 0.00056590069 -0.00036944497 -390.10226 0 1141800 -390.10226 -390.10226 0.00043595297 0.0003448899 0.00020163477 0.00076133424 -390.10226 0 1141900 -390.10226 -390.10226 9.4881244e-06 1.8526266e-05 -3.7059157e-05 4.6997265e-05 -390.10226 0 1142000 -390.10226 -390.10226 -2.0428798e-08 -3.4893376e-07 3.9586742e-07 -1.0822005e-07 -390.10226 0 1142077 -390.10226 -390.10226 1.0598765e-08 2.4609271e-08 -7.274964e-10 7.9145188e-09 -390.10226 0 Loop time of 1.75587 on 1 procs for 1188 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.095061406 -390.102259951 -390.102259951 Force two-norm initial, final = 0.819097 3.14141e-11 Force max component initial, final = 0.736819 2.93767e-11 Final line search alpha, max atom move = 1 2.93767e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 85.17 Neigh | 0.047895 | 0.047895 | 0.047895 | 0.0 | 2.73 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 2.57 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.07 Other | | 0.166 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142077 -390.07328 -390.07328 327.03059 263.85042 66.839884 650.40147 -390.07328 0 1142100 -390.07966 -390.07966 -6.6256594 -11.432307 -33.701719 25.257048 -390.07966 0 1142200 -390.081 -390.081 -10.789869 -20.811431 -1.6912026 -9.8669733 -390.081 0 1142300 -390.08104 -390.08104 -0.43672609 -0.67734964 -0.33136496 -0.30146366 -390.08104 0 1142400 -390.08104 -390.08104 1.0726776 0.43874022 1.1386372 1.6406555 -390.08104 0 1142500 -390.08104 -390.08104 -0.1423991 -0.16558925 -0.11872784 -0.14288022 -390.08104 0 1142600 -390.08104 -390.08104 -0.011722779 -0.042260102 0.013867019 -0.0067752524 -390.08104 0 1142700 -390.08104 -390.08104 -0.0022549538 -0.0036764871 0.00061403703 -0.0037024113 -390.08104 0 1142741 -390.08104 -390.08104 0.012204266 0.022323483 0.0096490812 0.004640235 -390.08104 0 Loop time of 0.782529 on 1 procs for 664 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073284895 -390.08104062 -390.08104062 Force two-norm initial, final = 0.865467 2.99627e-05 Force max component initial, final = 0.776489 2.66673e-05 Final line search alpha, max atom move = 1 2.66673e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62141 | 0.62141 | 0.62141 | 0.0 | 79.41 Neigh | 0.077962 | 0.077962 | 0.077962 | 0.0 | 9.96 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 4.01 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.09 Other | | 0.05097 | | | 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: 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 = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142741 -390.0695 -390.0695 265.66564 234.35598 31.809101 530.83182 -390.0695 0 1142800 -390.07425 -390.07425 -8.2840022 -12.639354 4.0354395 -16.248092 -390.07425 0 1142900 -390.07438 -390.07438 -2.9503938 0.69478033 -13.712644 4.1666826 -390.07438 0 1143000 -390.0744 -390.0744 0.45911891 0.14291986 0.080834641 1.1536022 -390.0744 0 1143100 -390.0744 -390.0744 -0.35937818 -0.98805041 0.056397633 -0.14648178 -390.0744 0 1143200 -390.0744 -390.0744 -0.51676643 -1.0216817 -0.55594699 0.027329439 -390.0744 0 1143300 -390.0744 -390.0744 0.059338068 0.064086719 0.058008689 0.055918794 -390.0744 0 1143400 -390.0744 -390.0744 -0.033933618 -0.043391957 -0.044995131 -0.013413765 -390.0744 0 1143500 -390.0744 -390.0744 -0.0001704447 7.4724091e-06 -0.00051204375 -6.7627682e-06 -390.0744 0 1143600 -390.0744 -390.0744 -0.00030493155 -0.00031629483 4.3709216e-05 -0.00064220903 -390.0744 0 1143648 -390.0744 -390.0744 -1.098098e-05 8.476178e-06 2.6132394e-05 -6.7551513e-05 -390.0744 0 Loop time of 1.43269 on 1 procs for 907 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069496512 -390.074397415 -390.074397415 Force two-norm initial, final = 0.711562 1.04099e-07 Force max component initial, final = 0.634249 8.07197e-08 Final line search alpha, max atom move = 1 8.07197e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 78.69 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 7.89 Comm | 0.056204 | 0.056204 | 0.056204 | 0.0 | 3.92 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.07 Other | | 0.1348 | | | 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143648 -390.0727 -390.0727 164.45648 163.13632 -7.1274546 337.36056 -390.0727 0 1143700 -390.07451 -390.07451 7.778254 3.2932554 9.1707378 10.870769 -390.07451 0 1143800 -390.0746 -390.0746 0.013587905 -0.74325444 0.42042314 0.36359501 -390.0746 0 1143900 -390.0746 -390.0746 -0.074332868 -0.067471716 -0.063952473 -0.091574416 -390.0746 0 1144000 -390.0746 -390.0746 -0.027583635 -0.19461609 0.0077885946 0.10407659 -390.0746 0 1144100 -390.0746 -390.0746 0.0018226949 -0.0084331907 0.016464497 -0.0025632212 -390.0746 0 1144200 -390.0746 -390.0746 0.0018033301 0.00039805679 0.0011689921 0.0038429413 -390.0746 0 1144300 -390.0746 -390.0746 0.00061868051 0.0004990583 0.00021298443 0.0011439988 -390.0746 0 1144400 -390.0746 -390.0746 2.1253874e-05 2.7609659e-05 2.8362908e-05 7.7890544e-06 -390.0746 0 1144500 -390.0746 -390.0746 -2.4460234e-08 -1.5651026e-07 -1.6410636e-08 9.9540189e-08 -390.0746 0 1144534 -390.0746 -390.0746 3.9452343e-10 1.0328192e-09 -7.4804611e-10 8.9879715e-10 -390.0746 0 Loop time of 1.27191 on 1 procs for 886 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072698035 -390.074596538 -390.074596538 Force two-norm initial, final = 0.458712 4.01168e-12 Force max component initial, final = 0.403337 1.23506e-12 Final line search alpha, max atom move = 1 1.23506e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 86.36 Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 2.98 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 2.31 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.10 Other | | 0.1047 | | | 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: 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 = 74 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 : 1144534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144534 -390.07549 -390.07549 76.397355 101.45283 -33.155006 160.89424 -390.07549 0 1144600 -390.07589 -390.07589 12.992569 19.321396 7.0615942 12.594717 -390.07589 0 1144700 -390.0759 -390.0759 -0.35449776 -0.77978019 0.039305147 -0.32301825 -390.0759 0 1144800 -390.0759 -390.0759 -0.42695775 -0.64995774 -0.21950402 -0.41141149 -390.0759 0 1144900 -390.0759 -390.0759 -0.14095525 -0.12705616 -0.15827027 -0.13753932 -390.0759 0 1145000 -390.0759 -390.0759 0.0018842571 -0.00082087034 -0.0012778715 0.0077515132 -390.0759 0 1145100 -390.0759 -390.0759 -0.00033922953 -0.00053460233 -0.00028957325 -0.00019351302 -390.0759 0 1145200 -390.0759 -390.0759 -8.3113768e-05 -7.6316131e-05 1.4666994e-06 -0.00017449187 -390.0759 0 1145300 -390.0759 -390.0759 1.018098e-07 9.9514175e-08 1.2094594e-07 8.4969279e-08 -390.0759 0 1145400 -390.0759 -390.0759 -5.6473286e-09 -5.6872697e-09 -7.2453111e-09 -4.009405e-09 -390.0759 0 1145407 -390.0759 -390.0759 1.4175387e-09 5.9945814e-09 1.9980761e-10 -1.941773e-09 -390.0759 0 Loop time of 1.34879 on 1 procs for 873 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075487137 -390.075901853 -390.075901853 Force two-norm initial, final = 0.235373 1.13047e-11 Force max component initial, final = 0.19243 7.16991e-12 Final line search alpha, max atom move = 1 7.16991e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 87.26 Neigh | 0.042368 | 0.042368 | 0.042368 | 0.0 | 3.14 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 2.00 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.08 Other | | 0.1012 | | | 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 = 40 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 : 1145407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145407 -390.07585 -390.07585 0.372357 49.375758 -48.971713 0.71302634 -390.07585 0 1145500 -390.07585 -390.07585 -0.10167736 -0.18731554 -0.0059645006 -0.11175203 -390.07585 0 1145600 -390.07585 -390.07585 -0.024434577 -0.032053555 -0.026469591 -0.014780584 -390.07585 0 1145700 -390.07585 -390.07585 -0.012451942 -0.019877804 -0.0072113227 -0.010266699 -390.07585 0 1145800 -390.07585 -390.07585 7.1320943e-05 -0.00074283832 0.00040604264 0.0005507585 -390.07585 0 1145900 -390.07585 -390.07585 1.1232236e-06 3.263894e-06 4.3855204e-06 -4.2797435e-06 -390.07585 0 1146000 -390.07585 -390.07585 2.0913084e-07 1.0892952e-06 4.6611176e-07 -9.2801447e-07 -390.07585 0 1146100 -390.07585 -390.07585 -1.4151624e-07 -8.754818e-08 -1.4244871e-07 -1.9455182e-07 -390.07585 0 1146200 -390.07585 -390.07585 -1.7542174e-09 -3.5267947e-09 1.999462e-09 -3.7353196e-09 -390.07585 0 1146257 -390.07585 -390.07585 1.3284281e-09 1.6687429e-10 2.1274406e-09 1.6909694e-09 -390.07585 0 Loop time of 1.14069 on 1 procs for 850 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07584531 -390.075850155 -390.075850155 Force two-norm initial, final = 0.0832097 3.45075e-12 Force max component initial, final = 0.0590633 2.54504e-12 Final line search alpha, max atom move = 1 2.54504e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97602 | 0.97602 | 0.97602 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041598 | 0.041598 | 0.041598 | 0.0 | 3.65 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.10 Other | | 0.1218 | | | 10.68 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 : 1146257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146257 -390.07402 -390.07402 -76.80402 -7.6713974 -63.874331 -158.86633 -390.07402 0 1146300 -390.07445 -390.07445 14.121137 2.8063662 24.202048 15.354996 -390.07445 0 1146400 -390.07448 -390.07448 0.13882666 -0.044661749 1.4146925 -0.95355073 -390.07448 0 1146500 -390.07448 -390.07448 -0.11494277 -0.35382473 0.90406439 -0.89506797 -390.07448 0 1146600 -390.07448 -390.07448 0.061177689 -0.42841249 0.09974539 0.51220017 -390.07448 0 1146700 -390.07448 -390.07448 -0.18368227 -0.31756726 -0.18265972 -0.05081984 -390.07448 0 1146800 -390.07448 -390.07448 -0.0022796115 -0.0021256963 -0.0018997504 -0.0028133879 -390.07448 0 1146900 -390.07448 -390.07448 0.00052335623 0.00070772243 0.00089899745 -3.6651177e-05 -390.07448 0 1146968 -390.07448 -390.07448 -1.8452547e-06 4.7529332e-06 -9.6615492e-06 -6.2714816e-07 -390.07448 0 Loop time of 1.05315 on 1 procs for 711 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074023941 -390.074476572 -390.074476572 Force two-norm initial, final = 0.210371 4.97728e-08 Force max component initial, final = 0.190036 1.31549e-08 Final line search alpha, max atom move = 1 1.31549e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92641 | 0.92641 | 0.92641 | 0.0 | 87.97 Neigh | 0.017203 | 0.017203 | 0.017203 | 0.0 | 1.63 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.13 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.09 Other | | 0.08604 | | | 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: 15586 ave 15586 max 15586 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 = 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 : 1146968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146968 -390.07256 -390.07256 -165.789 -79.475669 -85.670451 -332.22088 -390.07256 0 1147000 -390.0744 -390.0744 -67.247494 6.114842 -116.28769 -91.56963 -390.0744 0 1147100 -390.07459 -390.07459 1.8792275 1.3697388 1.3323443 2.9355994 -390.07459 0 1147200 -390.07459 -390.07459 -0.094062269 -0.015463077 -0.25697059 -0.0097531419 -390.07459 0 1147300 -390.07459 -390.07459 -0.055654921 -0.049933781 0.016861623 -0.1338926 -390.07459 0 1147400 -390.07459 -390.07459 -0.026905135 0.052930511 -0.017189088 -0.11645683 -390.07459 0 1147500 -390.07459 -390.07459 -0.011244 -0.014362958 -0.015424983 -0.00394406 -390.07459 0 1147584 -390.07459 -390.07459 -0.00028755892 -0.00016646525 -0.00019254021 -0.00050367131 -390.07459 0 Loop time of 0.978432 on 1 procs for 616 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072561443 -390.074591485 -390.074591485 Force two-norm initial, final = 0.431706 7.6946e-07 Force max component initial, final = 0.397332 6.02359e-07 Final line search alpha, max atom move = 1 6.02359e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82666 | 0.82666 | 0.82666 | 0.0 | 84.49 Neigh | 0.051855 | 0.051855 | 0.051855 | 0.0 | 5.30 Comm | 0.020456 | 0.020456 | 0.020456 | 0.0 | 2.09 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Other | | 0.07862 | | | 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1147584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147584 -390.07767 -390.07767 -270.16729 -165.94912 -118.67271 -525.88003 -390.07767 0 1147600 -390.08159 -390.08159 148.86569 -103.36648 238.23304 311.73052 -390.08159 0 1147700 -390.08294 -390.08294 -4.014425 6.2697603 -14.863073 -3.4499628 -390.08294 0 1147800 -390.08296 -390.08296 1.9160353 1.7877922 1.6670785 2.2932352 -390.08296 0 1147900 -390.08296 -390.08296 0.08832457 0.744366 -0.86188207 0.38248977 -390.08296 0 1148000 -390.08296 -390.08296 -0.93864687 -0.57033736 -1.7167506 -0.5288527 -390.08296 0 1148100 -390.08297 -390.08297 0.0071505653 -0.00013029122 0.024506006 -0.0029240195 -390.08297 0 1148200 -390.08297 -390.08297 0.00019198524 9.8224265e-05 0.00016485308 0.00031287836 -390.08297 0 1148300 -390.08297 -390.08297 2.0674343e-07 3.6459165e-06 -4.5317023e-06 1.506016e-06 -390.08297 0 1148400 -390.08297 -390.08297 3.3317228e-09 2.5070692e-08 2.1231336e-10 -1.5287837e-08 -390.08297 0 1148500 -390.08297 -390.08297 -2.194454e-10 1.0800724e-09 -2.0690456e-09 3.3063694e-10 -390.08297 0 1148527 -390.08297 -390.08297 -5.1900107e-10 -6.5276742e-10 1.3496059e-11 -9.1773186e-10 -390.08297 0 Loop time of 1.45928 on 1 procs for 943 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077671748 -390.082965107 -390.082965107 Force two-norm initial, final = 0.689993 1.93678e-12 Force max component initial, final = 0.628692 1.09705e-12 Final line search alpha, max atom move = 1 1.09705e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 83.19 Neigh | 0.046529 | 0.046529 | 0.046529 | 0.0 | 3.19 Comm | 0.032364 | 0.032364 | 0.032364 | 0.0 | 2.22 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.08 Other | | 0.1651 | | | 11.32 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148527 -390.09991 -390.09991 -364.22973 -235.8647 -151.39468 -705.4298 -390.09991 0 1148600 -390.10863 -390.10863 -4.7692544 -4.5010445 -13.74286 3.936141 -390.10863 0 1148700 -390.10895 -390.10895 0.21077333 -0.41233748 1.6103397 -0.56568227 -390.10895 0 1148800 -390.10895 -390.10895 -0.086631229 -0.47654298 -0.34344491 0.56009421 -390.10895 0 1148900 -390.10895 -390.10895 0.016616553 0.030581365 0.020078805 -0.00081051051 -390.10895 0 1149000 -390.10895 -390.10895 -0.0002671587 0.00010703861 0.00018312148 -0.0010916362 -390.10895 0 1149100 -390.10895 -390.10895 8.5651924e-06 0.00026836113 -0.00039491589 0.00015225034 -390.10895 0 1149200 -390.10895 -390.10895 -1.7624728e-07 1.466872e-07 9.5604614e-08 -7.7103365e-07 -390.10895 0 1149286 -390.10895 -390.10895 4.4177042e-08 6.0550411e-07 -6.9518182e-07 2.2220884e-07 -390.10895 0 Loop time of 1.06928 on 1 procs for 759 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.099910676 -390.108949701 -390.108949701 Force two-norm initial, final = 0.927469 1.18456e-09 Force max component initial, final = 0.842758 8.2979e-10 Final line search alpha, max atom move = 1 8.2979e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90902 | 0.90902 | 0.90902 | 0.0 | 85.01 Neigh | 0.045319 | 0.045319 | 0.045319 | 0.0 | 4.24 Comm | 0.038281 | 0.038281 | 0.038281 | 0.0 | 3.58 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.09 Other | | 0.07553 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149286 -390.14679 -390.14679 -400.06488 -256.7572 -158.35391 -785.08353 -390.14679 0 1149300 -390.15413 -390.15413 55.83144 46.52697 76.452042 44.515308 -390.15413 0 1149400 -390.15619 -390.15619 2.4408985 -3.5457135 -0.32000138 11.18841 -390.15619 0 1149500 -390.15623 -390.15623 -1.4949572 -5.9487858 -5.7477723 7.2116864 -390.15623 0 1149600 -390.15623 -390.15623 -0.7029092 0.10058303 -1.0029946 -1.2063161 -390.15623 0 1149700 -390.15623 -390.15623 -0.025712986 0.00068286931 -0.063927549 -0.013894278 -390.15623 0 1149800 -390.15623 -390.15623 0.00019739668 -0.0023436051 0.00049147545 0.0024443196 -390.15623 0 1149900 -390.15623 -390.15623 0.00053028481 0.00074806827 0.00018869032 0.00065409584 -390.15623 0 1150000 -390.15623 -390.15623 -1.766835e-05 -1.6275689e-05 -1.4643213e-05 -2.2086147e-05 -390.15623 0 1150100 -390.15623 -390.15623 -2.1272772e-08 -3.3404379e-10 5.3441596e-09 -6.8828432e-08 -390.15623 0 1150175 -390.15623 -390.15623 -2.2126178e-09 -1.6871194e-09 -2.0917445e-09 -2.8589896e-09 -390.15623 0 Loop time of 1.22209 on 1 procs for 889 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.146789465 -390.156229638 -390.156229638 Force two-norm initial, final = 1.02794 5.18387e-12 Force max component initial, final = 0.937077 3.412e-12 Final line search alpha, max atom move = 1 3.412e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9767 | 0.9767 | 0.9767 | 0.0 | 79.92 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 8.73 Comm | 0.040138 | 0.040138 | 0.040138 | 0.0 | 3.28 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.08 Other | | 0.09738 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150175 -390.21166 -390.21166 -359.37181 -224.51037 -126.28012 -727.32494 -390.21166 0 1150200 -390.21772 -390.21772 1.9022802 -7.628669 7.1468678 6.1886419 -390.21772 0 1150300 -390.21843 -390.21843 -18.587293 -7.5014283 -37.657935 -10.602514 -390.21843 0 1150400 -390.21844 -390.21844 3.7556269 1.5634051 5.8230723 3.8804032 -390.21844 0 1150500 -390.21844 -390.21844 -0.10048931 0.15753444 -0.16246061 -0.29654177 -390.21844 0 1150600 -390.21844 -390.21844 0.030410176 0.045916617 0.072862486 -0.027548574 -390.21844 0 1150700 -390.21844 -390.21844 0.079835796 0.022127365 0.066402716 0.15097731 -390.21844 0 1150800 -390.21844 -390.21844 0.018070011 0.024855712 -0.0027588762 0.032113198 -390.21844 0 1150900 -390.21844 -390.21844 0.019912202 0.015801126 0.023833121 0.020102358 -390.21844 0 1151000 -390.21844 -390.21844 -1.6891044e-05 9.0351e-05 -7.5707639e-05 -6.5316491e-05 -390.21844 0 1151100 -390.21844 -390.21844 1.7819131e-06 -6.3969999e-06 1.4175017e-05 -2.4322781e-06 -390.21844 0 1151200 -390.21844 -390.21844 1.2035064e-07 1.5652734e-07 1.1318696e-07 9.1337623e-08 -390.21844 0 1151300 -390.21844 -390.21844 -8.2038419e-09 -2.2417326e-08 5.6179405e-08 -5.8373605e-08 -390.21844 0 1151400 -390.21844 -390.21844 -3.3013878e-09 -2.4662386e-09 -8.6433111e-10 -6.5735936e-09 -390.21844 0 1151467 -390.21844 -390.21844 2.1170703e-09 -2.8488144e-09 2.9980571e-09 6.2019683e-09 -390.21844 0 Loop time of 1.8967 on 1 procs for 1292 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.211658393 -390.21844324 -390.21844324 Force two-norm initial, final = 0.944743 9.22851e-12 Force max component initial, final = 0.867418 7.39596e-12 Final line search alpha, max atom move = 1 7.39596e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6124 | 1.6124 | 1.6124 | 0.0 | 85.01 Neigh | 0.061798 | 0.061798 | 0.061798 | 0.0 | 3.26 Comm | 0.050416 | 0.050416 | 0.050416 | 0.0 | 2.66 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.07 Other | | 0.1704 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1151467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151467 -390.28141 -390.28141 -276.85373 -159.42004 -76.697921 -594.44324 -390.28141 0 1151500 -390.28535 -390.28535 -3.6947969 0.79964041 -13.966093 2.0820623 -390.28535 0 1151600 -390.28555 -390.28555 -3.356855 -3.2151809 -3.125984 -3.7294 -390.28555 0 1151700 -390.28555 -390.28555 -1.153812 -0.55090697 -2.463391 -0.44713797 -390.28555 0 1151800 -390.28555 -390.28555 -0.037942226 0.020951861 -0.094989685 -0.039788854 -390.28555 0 1151900 -390.28555 -390.28555 -0.4146324 -0.3199839 -0.46510893 -0.45880438 -390.28555 0 1152000 -390.28555 -390.28555 0.00048127588 0.00033567731 0.0038153336 -0.0027071833 -390.28555 0 1152061 -390.28555 -390.28555 0.0010154476 0.0040284822 -0.00061247124 -0.00036966812 -390.28555 0 Loop time of 0.627895 on 1 procs for 594 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281407993 -390.285554133 -390.285554133 Force two-norm initial, final = 0.761589 5.0532e-06 Force max component initial, final = 0.708514 4.79978e-06 Final line search alpha, max atom move = 1 4.79978e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51575 | 0.51575 | 0.51575 | 0.0 | 82.14 Neigh | 0.035662 | 0.035662 | 0.035662 | 0.0 | 5.68 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.57 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05966 | | | 9.50 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 83 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 : 1152061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152061 -390.3473 -390.3473 -186.16987 -64.187471 -35.992201 -458.32993 -390.3473 0 1152100 -390.34969 -390.34969 1.3539743 -20.765423 31.96975 -7.1424047 -390.34969 0 1152200 -390.34979 -390.34979 -1.9864013 -4.7081793 -2.9215509 1.6705262 -390.34979 0 1152300 -390.3498 -390.3498 -1.219684 -2.0276447 0.14642753 -1.7778349 -390.3498 0 1152400 -390.3498 -390.3498 -0.029137547 -0.0078657494 -0.039402964 -0.040143927 -390.3498 0 1152500 -390.3498 -390.3498 0.0001588224 0.0014898997 -0.00030770056 -0.00070573189 -390.3498 0 1152538 -390.3498 -390.3498 -0.00062088719 -0.0027011634 0.00037724638 0.00046125541 -390.3498 0 Loop time of 0.641287 on 1 procs for 477 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347300879 -390.349799497 -390.349799497 Force two-norm initial, final = 0.572383 3.30489e-06 Force max component initial, final = 0.546062 3.21727e-06 Final line search alpha, max atom move = 1 3.21727e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53579 | 0.53579 | 0.53579 | 0.0 | 83.55 Neigh | 0.041136 | 0.041136 | 0.041136 | 0.0 | 6.41 Comm | 0.013237 | 0.013237 | 0.013237 | 0.0 | 2.06 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.08 Other | | 0.05053 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 1152538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152538 -390.40532 -390.40532 -120.40059 45.782501 -23.815833 -383.16844 -390.40532 0 1152600 -390.40729 -390.40729 1.7354824 0.94065527 2.2837601 1.9820317 -390.40729 0 1152700 -390.40734 -390.40734 0.69958217 1.3092901 1.5059942 -0.7165378 -390.40734 0 1152800 -390.40734 -390.40734 -0.024975283 0.23411307 -0.087396669 -0.22164225 -390.40734 0 1152900 -390.40734 -390.40734 -0.0030731434 0.0064146472 -0.02247218 0.0068381028 -390.40734 0 1153000 -390.40734 -390.40734 1.1888617e-05 0.00012440455 -0.00016673221 7.7993509e-05 -390.40734 0 1153100 -390.40734 -390.40734 5.7540998e-05 2.2411694e-05 1.2784018e-05 0.00013742728 -390.40734 0 1153200 -390.40734 -390.40734 5.5288386e-09 1.5388866e-08 7.7757106e-10 4.2007875e-10 -390.40734 0 1153300 -390.40734 -390.40734 -7.9600674e-09 -1.0265497e-08 -1.1312076e-08 -2.3026296e-09 -390.40734 0 1153399 -390.40734 -390.40734 5.9470124e-09 9.3379642e-12 1.3811123e-08 4.0205761e-09 -390.40734 0 Loop time of 1.34461 on 1 procs for 861 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.405318996 -390.407341634 -390.407341634 Force two-norm initial, final = 0.478018 1.78238e-11 Force max component initial, final = 0.456396 1.64473e-11 Final line search alpha, max atom move = 1 1.64473e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 84.32 Neigh | 0.056798 | 0.056798 | 0.056798 | 0.0 | 4.22 Comm | 0.045557 | 0.045557 | 0.045557 | 0.0 | 3.39 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.07 Other | | 0.1073 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1153399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153399 -390.45813 -390.45813 -182.89933 -0.70278994 -55.777481 -492.21773 -390.45813 0 1153400 -390.45826 -390.45826 143.77492 232.8436 204.37928 -5.8981298 -390.45826 0 1153500 -390.46241 -390.46241 -9.0051911 4.9595055 -26.546233 -5.4288464 -390.46241 0 1153600 -390.46244 -390.46244 -3.2723292 -3.6020338 1.3624021 -7.5773558 -390.46244 0 1153700 -390.46244 -390.46244 0.65314468 0.4771158 0.55432048 0.92799777 -390.46244 0 1153800 -390.46244 -390.46244 -0.013739601 -0.040391985 -0.034841969 0.034015149 -390.46244 0 1153900 -390.46244 -390.46244 -0.0061180919 -0.0024965511 -0.010301009 -0.0055567158 -390.46244 0 1154000 -390.46244 -390.46244 -0.0076153369 0.048389869 0.015585819 -0.086821698 -390.46244 0 1154050 -390.46244 -390.46244 -0.0036444584 0.037136963 -0.038384416 -0.0096859226 -390.46244 0 Loop time of 0.9519 on 1 procs for 651 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458132087 -390.462440266 -390.462440266 Force two-norm initial, final = 0.613202 7.09202e-05 Force max component initial, final = 0.586175 4.56933e-05 Final line search alpha, max atom move = 1 4.56933e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82512 | 0.82512 | 0.82512 | 0.0 | 86.68 Neigh | 0.02971 | 0.02971 | 0.02971 | 0.0 | 3.12 Comm | 0.022995 | 0.022995 | 0.022995 | 0.0 | 2.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.07326 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 1154050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154050 -390.51761 -390.51761 -273.81439 -104.88576 -91.727618 -624.82981 -390.51761 0 1154100 -390.52498 -390.52498 1.6460111 -10.91653 11.068395 4.7861683 -390.52498 0 1154200 -390.52527 -390.52527 -2.2187933 -6.8305213 -1.1871613 1.3613026 -390.52527 0 1154300 -390.52527 -390.52527 2.5570428 3.9315846 1.8510708 1.8884731 -390.52527 0 1154400 -390.52527 -390.52527 0.46484107 1.1059745 -0.43339632 0.72194502 -390.52527 0 1154500 -390.52527 -390.52527 -0.062204657 -0.017773432 -0.22077956 0.051939025 -390.52527 0 1154600 -390.52527 -390.52527 0.12753544 0.044969634 0.073806212 0.26383047 -390.52527 0 1154700 -390.52527 -390.52527 -0.0088610353 0.015890922 -0.068104266 0.025630237 -390.52527 0 1154800 -390.52527 -390.52527 -0.11891251 -0.13695605 -0.12067248 -0.099109005 -390.52527 0 1154900 -390.52527 -390.52527 0.031124022 0.027450151 0.054699217 0.011222698 -390.52527 0 1155000 -390.52527 -390.52527 0.019024809 0.013618723 0.020432339 0.023023365 -390.52527 0 1155014 -390.52527 -390.52527 0.008049325 0.0045781792 0.0035920649 0.015977731 -390.52527 0 Loop time of 1.76142 on 1 procs for 964 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517605534 -390.525271656 -390.525271656 Force two-norm initial, final = 0.791042 2.15951e-05 Force max component initial, final = 0.743822 1.90231e-05 Final line search alpha, max atom move = 1 1.90231e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 85.29 Neigh | 0.076107 | 0.076107 | 0.076107 | 0.0 | 4.32 Comm | 0.050974 | 0.050974 | 0.050974 | 0.0 | 2.89 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.06 Other | | 0.1307 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 106 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 : 1155014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155014 -390.58932 -390.58932 -329.22507 -155.29749 -129.86315 -702.51457 -390.58932 0 1155100 -390.59827 -390.59827 -1.4123531 -3.8094888 2.9641692 -3.3917399 -390.59827 0 1155200 -390.5984 -390.5984 -0.94162891 0.43891935 -1.8174484 -1.4463577 -390.5984 0 1155300 -390.5984 -390.5984 -1.137913 -0.42685278 -2.3807146 -0.60617156 -390.5984 0 1155400 -390.59841 -390.59841 0.087488728 -0.022020469 0.064286791 0.22019986 -390.59841 0 1155500 -390.59841 -390.59841 -0.26296764 -0.05754428 -0.28947501 -0.44188361 -390.59841 0 1155600 -390.59841 -390.59841 -0.10649106 -0.17271213 -0.11500844 -0.031752616 -390.59841 0 1155700 -390.59841 -390.59841 -0.11440064 -0.21700871 -0.05543567 -0.070757538 -390.59841 0 1155800 -390.59841 -390.59841 0.14282518 0.1208706 0.20600489 0.10160006 -390.59841 0 1155900 -390.59841 -390.59841 0.025062859 0.035515583 0.019920469 0.019752525 -390.59841 0 1155961 -390.59841 -390.59841 -0.0086251508 -0.0078188059 -0.011619677 -0.0064369692 -390.59841 0 Loop time of 1.14523 on 1 procs for 947 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589324531 -390.598406085 -390.598406085 Force two-norm initial, final = 0.900902 1.83666e-05 Force max component initial, final = 0.835813 1.38157e-05 Final line search alpha, max atom move = 1 1.38157e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96161 | 0.96161 | 0.96161 | 0.0 | 83.97 Neigh | 0.051573 | 0.051573 | 0.051573 | 0.0 | 4.50 Comm | 0.037324 | 0.037324 | 0.037324 | 0.0 | 3.26 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.09 Other | | 0.09348 | | | 8.16 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 62 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 : 1155961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155961 -390.66379 -390.66379 -269.21876 -140.95568 -93.644552 -573.05606 -390.66379 0 1156000 -390.66803 -390.66803 19.276273 15.805979 22.102332 19.920508 -390.66803 0 1156100 -390.66835 -390.66835 -4.6682941 -2.958755 0.27761107 -11.323738 -390.66835 0 1156200 -390.66836 -390.66836 -1.3952041 -0.91222318 -1.9052775 -1.3681117 -390.66836 0 1156300 -390.66836 -390.66836 -0.24221651 -0.30194723 0.098394094 -0.5230964 -390.66836 0 1156400 -390.66836 -390.66836 -0.15357398 0.40074099 -0.44567495 -0.41578799 -390.66836 0 1156500 -390.66836 -390.66836 -0.025115077 -0.025181386 -0.0045255575 -0.045638286 -390.66836 0 1156600 -390.66836 -390.66836 -0.013014536 -0.013146728 -0.016242248 -0.0096546314 -390.66836 0 1156700 -390.66836 -390.66836 -0.0061501596 -0.005761049 -0.0072762758 -0.005413154 -390.66836 0 1156800 -390.66836 -390.66836 0.00055700972 0.00039289557 0.00061552474 0.00066260885 -390.66836 0 1156900 -390.66836 -390.66836 -5.6607553e-07 3.948346e-07 -3.9484968e-07 -1.6982115e-06 -390.66836 0 1157000 -390.66836 -390.66836 2.7153566e-08 -1.6523637e-07 8.8599636e-08 1.5809743e-07 -390.66836 0 1157100 -390.66836 -390.66836 -1.0747007e-09 -3.8210588e-09 -5.4399242e-10 1.1409492e-09 -390.66836 0 1157114 -390.66836 -390.66836 -4.5349445e-09 6.0965115e-09 -4.5621721e-09 -1.5139173e-08 -390.66836 0 Loop time of 1.56936 on 1 procs for 1153 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.663787649 -390.668356183 -390.668356183 Force two-norm initial, final = 0.733383 2.05366e-11 Force max component initial, final = 0.681367 1.80041e-11 Final line search alpha, max atom move = 1 1.80041e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 85.31 Neigh | 0.038658 | 0.038658 | 0.038658 | 0.0 | 2.46 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 2.19 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.09 Other | | 0.156 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 78 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 : 1157114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157114 -390.7179 -390.7179 -189.71255 -140.1309 -41.163965 -387.84279 -390.7179 0 1157200 -390.71952 -390.71952 13.286821 20.391593 1.0709324 18.397938 -390.71952 0 1157300 -390.71956 -390.71956 -0.74467926 -1.0259145 -0.81296948 -0.3951538 -390.71956 0 1157400 -390.71956 -390.71956 -0.61343642 -0.29064523 -0.38585168 -1.1638124 -390.71956 0 1157500 -390.71956 -390.71956 -0.31669505 -0.18061513 -0.47963421 -0.28983582 -390.71956 0 1157600 -390.71956 -390.71956 -0.013031547 -0.00049201673 -0.019133668 -0.019468957 -390.71956 0 1157700 -390.71956 -390.71956 -0.0021715871 -0.0026055867 -0.0018962045 -0.0020129701 -390.71956 0 1157800 -390.71956 -390.71956 -7.6799472e-05 -8.291249e-06 -0.00015683281 -6.5274358e-05 -390.71956 0 1157900 -390.71956 -390.71956 -2.3604754e-08 -4.699225e-07 -1.0314851e-06 1.4305934e-06 -390.71956 0 1158000 -390.71956 -390.71956 7.4151305e-10 6.1578495e-10 -1.0924187e-09 2.7011729e-09 -390.71956 0 1158051 -390.71956 -390.71956 2.2833338e-10 -1.7363116e-09 2.4586213e-11 2.3967255e-09 -390.71956 0 Loop time of 1.42811 on 1 procs for 937 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.717902605 -390.71956175 -390.71956175 Force two-norm initial, final = 0.504789 4.12058e-12 Force max component initial, final = 0.460963 2.84895e-12 Final line search alpha, max atom move = 1 2.84895e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2157 | 1.2157 | 1.2157 | 0.0 | 85.12 Neigh | 0.032897 | 0.032897 | 0.032897 | 0.0 | 2.30 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 1.86 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.07 Other | | 0.1517 | | | 10.62 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 1158051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158051 -390.74604 -390.74604 -112.59943 -128.01935 2.652619 -212.43157 -390.74604 0 1158100 -390.74641 -390.74641 -8.255759 -11.937831 -3.683619 -9.1458271 -390.74641 0 1158200 -390.74644 -390.74644 0.014121155 -0.11807267 0.029920762 0.13051537 -390.74644 0 1158300 -390.74644 -390.74644 -0.027008819 0.13418774 0.0047001528 -0.21991435 -390.74644 0 1158400 -390.74644 -390.74644 -0.081290235 -0.13178278 -0.13639009 0.024302168 -390.74644 0 1158500 -390.74644 -390.74644 -3.7608347e-05 0.00016612245 -0.00016460661 -0.00011434088 -390.74644 0 1158600 -390.74644 -390.74644 -4.2350558e-06 -1.5684785e-06 -7.8514099e-06 -3.2852789e-06 -390.74644 0 1158700 -390.74644 -390.74644 -3.8898211e-09 -3.1107524e-08 -1.437017e-09 2.0875077e-08 -390.74644 0 1158759 -390.74644 -390.74644 1.0546952e-09 6.9218557e-09 -4.2556176e-09 4.9784747e-10 -390.74644 0 Loop time of 1.15707 on 1 procs for 708 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.746042239 -390.746438878 -390.746438878 Force two-norm initial, final = 0.298946 1.27089e-11 Force max component initial, final = 0.252417 8.22416e-12 Final line search alpha, max atom move = 1 8.22416e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99815 | 0.99815 | 0.99815 | 0.0 | 86.27 Neigh | 0.031679 | 0.031679 | 0.031679 | 0.0 | 2.74 Comm | 0.052004 | 0.052004 | 0.052004 | 0.0 | 4.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.07428 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1158759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158759 -390.74974 -390.74974 -13.499197 -54.528222 41.78941 -27.758779 -390.74974 0 1158800 -390.74974 -390.74974 0.32623364 -0.54853966 0.84257926 0.68466132 -390.74974 0 1158900 -390.74975 -390.74975 0.17087468 0.18203558 0.1807505 0.14983795 -390.74975 0 1159000 -390.74975 -390.74975 0.0026316497 -0.0071457087 -0.015080375 0.030121033 -390.74975 0 1159100 -390.74975 -390.74975 0.00027190139 -0.00050488004 3.0090346e-06 0.0013175752 -390.74975 0 1159200 -390.74975 -390.74975 -5.5925657e-07 2.2260912e-05 -3.1971921e-05 8.0332385e-06 -390.74975 0 1159300 -390.74975 -390.74975 2.7619937e-09 7.5947182e-08 -1.5873995e-07 9.107875e-08 -390.74975 0 1159400 -390.74975 -390.74975 1.0397377e-09 3.2312677e-11 1.2331201e-09 1.8537804e-09 -390.74975 0 1159457 -390.74975 -390.74975 -4.5901148e-10 -6.9416148e-11 8.8421009e-10 -2.1918284e-09 -390.74975 0 Loop time of 0.833621 on 1 procs for 698 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.749736965 -390.749745107 -390.749745107 Force two-norm initial, final = 0.0880873 3.37146e-12 Force max component initial, final = 0.0647825 2.60404e-12 Final line search alpha, max atom move = 1 2.60404e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69503 | 0.69503 | 0.69503 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 3.95 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.013957 | 0.013957 | 0.013957 | 0.0 | 1.67 Other | | 0.09158 | | | 10.99 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159457 -390.73141 -390.73141 77.721565 16.804176 74.756282 141.60424 -390.73141 0 1159500 -390.73156 -390.73156 -9.4930842 7.0923073 -21.358397 -14.213163 -390.73156 0 1159600 -390.73158 -390.73158 -0.16749128 -0.18568475 -0.20290519 -0.1138839 -390.73158 0 1159700 -390.73158 -390.73158 0.0058864814 -0.023739028 0.050170117 -0.0087716449 -390.73158 0 1159800 -390.73158 -390.73158 -0.00016400642 -0.00055001409 -0.00023670046 0.00029469528 -390.73158 0 1159900 -390.73158 -390.73158 -1.755135e-06 -2.3308616e-06 4.6414541e-07 -3.3986888e-06 -390.73158 0 1159937 -390.73158 -390.73158 1.7645736e-06 1.7764695e-06 1.8408069e-06 1.6764442e-06 -390.73158 0 Loop time of 0.547002 on 1 procs for 480 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.731405284 -390.731579118 -390.731579118 Force two-norm initial, final = 0.194479 3.79997e-09 Force max component initial, final = 0.168231 2.18709e-09 Final line search alpha, max atom move = 1 2.18709e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45145 | 0.45145 | 0.45145 | 0.0 | 82.53 Neigh | 0.01635 | 0.01635 | 0.01635 | 0.0 | 2.99 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 2.58 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.10 Other | | 0.06444 | | | 11.78 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1159937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159937 -390.69555 -390.69555 141.07292 48.566717 92.383378 282.26866 -390.69555 0 1160000 -390.69622 -390.69622 -24.932785 -29.826814 -23.347803 -21.623737 -390.69622 0 1160100 -390.69623 -390.69623 -0.064618051 -0.11859742 -0.08182145 0.0065647211 -390.69623 0 1160200 -390.69623 -390.69623 -0.084489871 0.23827276 -0.26737139 -0.22437098 -390.69623 0 1160300 -390.69623 -390.69623 -0.010340459 -0.014938045 -0.0054574469 -0.010625885 -390.69623 0 1160400 -390.69623 -390.69623 -0.00070631153 -0.00073320579 -0.0007524277 -0.00063330111 -390.69623 0 1160500 -390.69623 -390.69623 8.4804445e-07 1.5933908e-05 -9.0624465e-06 -4.3273277e-06 -390.69623 0 1160600 -390.69623 -390.69623 1.1277272e-07 1.415835e-07 5.1477274e-08 1.4525739e-07 -390.69623 0 1160700 -390.69623 -390.69623 -1.510697e-08 -1.4561722e-08 -1.5512019e-08 -1.5247169e-08 -390.69623 0 1160753 -390.69623 -390.69623 1.4039856e-09 2.1072328e-09 2.6128482e-09 -5.0812432e-10 -390.69623 0 Loop time of 0.982532 on 1 procs for 816 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.695549093 -390.696231999 -390.696231999 Force two-norm initial, final = 0.363881 4.91175e-12 Force max component initial, final = 0.335377 3.10511e-12 Final line search alpha, max atom move = 1 3.10511e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84644 | 0.84644 | 0.84644 | 0.0 | 86.15 Neigh | 0.020409 | 0.020409 | 0.020409 | 0.0 | 2.08 Comm | 0.04271 | 0.04271 | 0.04271 | 0.0 | 4.35 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.09 Other | | 0.0719 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 48 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 : 1160753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160753 -390.65175 -390.65175 185.6125 69.543378 87.133626 400.16049 -390.65175 0 1160800 -390.6532 -390.6532 -3.1230219 -8.3982037 2.9512462 -3.9221081 -390.6532 0 1160900 -390.6533 -390.6533 -62.320302 -62.616716 -46.509926 -77.834264 -390.6533 0 1161000 -390.65333 -390.65333 0.44560053 0.2854595 0.53976834 0.51157375 -390.65333 0 1161100 -390.65333 -390.65333 0.28487812 0.52840258 0.077616705 0.24861506 -390.65333 0 1161200 -390.65333 -390.65333 0.2329299 0.40237376 0.1137749 0.18264104 -390.65333 0 1161300 -390.65333 -390.65333 0.005006424 0.010949336 0.0022836214 0.0017863144 -390.65333 0 1161400 -390.65333 -390.65333 0.0021292511 0.0013652124 0.0023788028 0.0026437381 -390.65333 0 1161500 -390.65333 -390.65333 -0.00031946844 -0.0021733286 0.00074465546 0.00047026786 -390.65333 0 1161600 -390.65333 -390.65333 -5.5982299e-07 -2.2259274e-06 6.6348681e-07 -1.1702836e-07 -390.65333 0 1161700 -390.65333 -390.65333 6.4157719e-09 6.0370342e-09 4.3882193e-09 8.8220622e-09 -390.65333 0 1161758 -390.65333 -390.65333 3.4763748e-09 5.8883309e-09 -2.8860126e-09 7.426806e-09 -390.65333 0 Loop time of 1.18967 on 1 procs for 1005 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65175396 -390.653326418 -390.653326418 Force two-norm initial, final = 0.503879 1.32202e-11 Force max component initial, final = 0.475534 8.82451e-12 Final line search alpha, max atom move = 1 8.82451e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 85.59 Neigh | 0.037495 | 0.037495 | 0.037495 | 0.0 | 3.15 Comm | 0.044773 | 0.044773 | 0.044773 | 0.0 | 3.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.09 Other | | 0.08784 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 1161758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161758 -390.61326 -390.61326 206.53217 96.88169 73.806656 448.90816 -390.61326 0 1161800 -390.61532 -390.61532 -3.5327404 -5.7406633 -3.7430805 -1.1144774 -390.61532 0 1161900 -390.61546 -390.61546 -5.5191435 0.2237162 -5.0759962 -11.705151 -390.61546 0 1162000 -390.61548 -390.61548 -0.29412973 -0.1602709 -0.15772276 -0.56439554 -390.61548 0 1162100 -390.61548 -390.61548 -0.76494169 -0.22795727 -0.76783702 -1.2990308 -390.61548 0 1162200 -390.61548 -390.61548 0.009533405 0.028278058 -0.019761515 0.020083673 -390.61548 0 1162300 -390.61548 -390.61548 0.010695689 0.0060503529 0.014858412 0.011178301 -390.61548 0 1162400 -390.61548 -390.61548 0.0004588812 0.0011552123 -0.0004023978 0.00062382905 -390.61548 0 1162500 -390.61548 -390.61548 9.0447547e-08 2.2830668e-07 2.7350518e-08 1.5685442e-08 -390.61548 0 1162600 -390.61548 -390.61548 1.4709383e-10 1.6003449e-09 1.4919344e-09 -2.6509978e-09 -390.61548 0 1162684 -390.61548 -390.61548 -7.2171897e-10 -4.8619866e-10 -2.81982e-10 -1.3969762e-09 -390.61548 0 Loop time of 1.06979 on 1 procs for 926 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.613255589 -390.615476297 -390.615476297 Force two-norm initial, final = 0.565965 3.51503e-12 Force max component initial, final = 0.533603 1.66033e-12 Final line search alpha, max atom move = 1 1.66033e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9218 | 0.9218 | 0.9218 | 0.0 | 86.17 Neigh | 0.038471 | 0.038471 | 0.038471 | 0.0 | 3.60 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 2.50 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.10 Other | | 0.08149 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 86 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 : 1162684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162684 -390.58577 -390.58577 88.765801 -32.366503 67.238877 231.42503 -390.58577 0 1162700 -390.58608 -390.58608 -65.203538 -80.508197 -47.76399 -67.338428 -390.58608 0 1162800 -390.58618 -390.58618 -0.31250606 -0.20549088 -0.33290431 -0.399123 -390.58618 0 1162900 -390.58618 -390.58618 -0.068668675 -0.065393762 -0.066969144 -0.073643119 -390.58618 0 1163000 -390.58618 -390.58618 -0.0024287531 -0.017396036 0.0084872167 0.0016225603 -390.58618 0 1163100 -390.58618 -390.58618 -0.00068289337 -0.00078528698 -0.00043406542 -0.00082932773 -390.58618 0 1163145 -390.58618 -390.58618 3.8170962e-06 -2.7728093e-05 7.0428156e-05 -3.1248774e-05 -390.58618 0 Loop time of 0.64048 on 1 procs for 461 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.585771962 -390.586181924 -390.586181924 Force two-norm initial, final = 0.293534 1.57937e-07 Force max component initial, final = 0.275173 8.37511e-08 Final line search alpha, max atom move = 1 8.37511e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52869 | 0.52869 | 0.52869 | 0.0 | 82.55 Neigh | 0.052251 | 0.052251 | 0.052251 | 0.0 | 8.16 Comm | 0.012207 | 0.012207 | 0.012207 | 0.0 | 1.91 Output | 0.011855 | 0.011855 | 0.011855 | 0.0 | 1.85 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.07 Other | | 0.03503 | | | 5.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 46 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 : 1163145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163145 -390.55855 -390.55855 -57.236887 -213.45168 55.385789 -13.644767 -390.55855 0 1163200 -390.55866 -390.55866 -0.89619016 -2.0645791 0.25232442 -0.87631577 -390.55866 0 1163300 -390.55866 -390.55866 -0.087940748 -0.18720041 -0.0034125199 -0.073209314 -390.55866 0 1163400 -390.55866 -390.55866 -0.019110239 -0.031489959 -0.0050246811 -0.020816076 -390.55866 0 1163422 -390.55866 -390.55866 -0.010113404 -0.012842058 -0.0058196043 -0.01167855 -390.55866 0 Loop time of 0.329977 on 1 procs for 277 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.558548095 -390.558662355 -390.558662355 Force two-norm initial, final = 0.26478 3.20515e-05 Force max component initial, final = 0.253832 1.52747e-05 Final line search alpha, max atom move = 1 1.52747e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29399 | 0.29399 | 0.29399 | 0.0 | 89.09 Neigh | 0.0057707 | 0.0057707 | 0.0057707 | 0.0 | 1.75 Comm | 0.0071893 | 0.0071893 | 0.0071893 | 0.0 | 2.18 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.09 Other | | 0.02268 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1163422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163422 -390.5316 -390.5316 -79.900854 -224.39738 38.27964 -53.584824 -390.5316 0 1163500 -390.53177 -390.53177 -0.52921033 -0.072584856 -0.66678079 -0.84826533 -390.53177 0 1163600 -390.53177 -390.53177 -0.099434347 -0.014382212 -0.12611997 -0.15780087 -390.53177 0 1163700 -390.53177 -390.53177 -0.011743369 0.0069805963 -0.022992738 -0.019217965 -390.53177 0 1163800 -390.53177 -390.53177 0.00012912178 -0.0034609976 -0.0010462464 0.0048946093 -390.53177 0 1163900 -390.53177 -390.53177 -6.5889562e-06 -2.9148025e-05 6.6254498e-05 -5.6873341e-05 -390.53177 0 1164000 -390.53177 -390.53177 -9.483955e-06 3.386279e-06 -8.4232773e-06 -2.3414867e-05 -390.53177 0 1164059 -390.53177 -390.53177 4.6243103e-07 1.2428523e-06 -1.0782e-06 1.2226408e-06 -390.53177 0 Loop time of 1.21032 on 1 procs for 637 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531603198 -390.531772334 -390.531772334 Force two-norm initial, final = 0.281139 2.46892e-09 Force max component initial, final = 0.266828 1.47814e-09 Final line search alpha, max atom move = 1 1.47814e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 89.07 Neigh | 0.0057929 | 0.0057929 | 0.0057929 | 0.0 | 0.48 Comm | 0.016284 | 0.016284 | 0.016284 | 0.0 | 1.35 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1094 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1164059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164059 -390.50659 -390.50659 -24.987895 -110.93752 21.677003 14.296829 -390.50659 0 1164100 -390.50662 -390.50662 0.047477812 0.12024106 -0.32613644 0.34832882 -390.50662 0 1164200 -390.50662 -390.50662 -0.021280119 -0.019907046 -0.16871069 0.12477738 -390.50662 0 1164300 -390.50662 -390.50662 -0.012422165 -0.025649372 -0.012210969 0.0005938482 -390.50662 0 1164400 -390.50662 -390.50662 -6.2186628e-05 -1.1859637e-05 -4.3033957e-05 -0.00013166629 -390.50662 0 1164500 -390.50662 -390.50662 -7.2532136e-08 1.6845419e-07 -2.4263971e-07 -1.4341088e-07 -390.50662 0 1164600 -390.50662 -390.50662 -1.4169947e-08 -1.2811396e-08 -1.1708695e-08 -1.7989751e-08 -390.50662 0 1164606 -390.50662 -390.50662 7.8177576e-09 5.8978951e-09 1.1764485e-08 5.7908922e-09 -390.50662 0 Loop time of 0.893912 on 1 procs for 547 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506594168 -390.506617466 -390.506617466 Force two-norm initial, final = 0.136164 1.90537e-11 Force max component initial, final = 0.131901 1.39861e-11 Final line search alpha, max atom move = 1 1.39861e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77129 | 0.77129 | 0.77129 | 0.0 | 86.28 Neigh | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.16 Comm | 0.029476 | 0.029476 | 0.029476 | 0.0 | 3.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.09103 | | | 10.18 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1164606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164606 -390.4847 -390.4847 63.691106 60.131416 6.3154717 124.62643 -390.4847 0 1164700 -390.48482 -390.48482 16.810976 13.894033 23.469974 13.068921 -390.48482 0 1164800 -390.48482 -390.48482 -0.2894427 -0.16749184 -0.44307249 -0.25776375 -390.48482 0 1164900 -390.48482 -390.48482 -0.10601622 -0.20519051 0.020201261 -0.1330594 -390.48482 0 1165000 -390.48482 -390.48482 -0.074285841 -0.016244093 0.0099895217 -0.21660295 -390.48482 0 1165100 -390.48482 -390.48482 -0.00057093075 0.016977104 -0.0075881001 -0.011101797 -390.48482 0 1165200 -390.48482 -390.48482 0.0011176241 -0.0062566542 0.00025216443 0.0093573621 -390.48482 0 1165300 -390.48482 -390.48482 -0.00032088637 0.0015796926 -0.0016392053 -0.00090314648 -390.48482 0 1165400 -390.48482 -390.48482 -7.329125e-07 -3.1137557e-06 -1.2033484e-06 2.1183666e-06 -390.48482 0 1165500 -390.48482 -390.48482 -3.0413119e-07 -3.4571988e-08 -5.81462e-07 -2.9635959e-07 -390.48482 0 1165526 -390.48482 -390.48482 2.4337497e-08 8.6668122e-07 -1.1051818e-07 -6.8315054e-07 -390.48482 0 Loop time of 1.12426 on 1 procs for 920 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484701864 -390.4848233 -390.4848233 Force two-norm initial, final = 0.167189 1.3214e-09 Force max component initial, final = 0.148171 1.03045e-09 Final line search alpha, max atom move = 1 1.03045e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96308 | 0.96308 | 0.96308 | 0.0 | 85.66 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 1.27 Comm | 0.023761 | 0.023761 | 0.023761 | 0.0 | 2.11 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.09 Other | | 0.122 | | | 10.85 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1165526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165526 -390.46812 -390.46812 131.38546 199.80368 -11.274526 205.62721 -390.46812 0 1165600 -390.46856 -390.46856 -0.40694677 -0.18613329 -0.41187895 -0.62282807 -390.46856 0 1165700 -390.46857 -390.46857 -1.5750352 -1.4870065 -2.2248352 -1.0132641 -390.46857 0 1165800 -390.46857 -390.46857 -0.43116259 -1.0598012 0.034342758 -0.26802929 -390.46857 0 1165900 -390.46857 -390.46857 0.20299921 0.21783602 0.19729187 0.19386974 -390.46857 0 1166000 -390.46857 -390.46857 0.0092377613 0.005912775 -0.026639992 0.048440501 -390.46857 0 1166095 -390.46857 -390.46857 -0.00035211942 -0.0013870667 0.00012416747 0.000206541 -390.46857 0 Loop time of 1.05462 on 1 procs for 569 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468123333 -390.468569643 -390.468569643 Force two-norm initial, final = 0.345667 1.77737e-06 Force max component initial, final = 0.244496 1.64918e-06 Final line search alpha, max atom move = 1 1.64918e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84018 | 0.84018 | 0.84018 | 0.0 | 79.67 Neigh | 0.059506 | 0.059506 | 0.059506 | 0.0 | 5.64 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 1.59 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.1374 | | | 13.03 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 44 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 : 1166095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166095 -390.45925 -390.45925 124.28458 222.92259 -30.762803 180.69395 -390.45925 0 1166100 -390.45937 -390.45937 88.496582 139.16787 -89.748725 216.0706 -390.45937 0 1166200 -390.45963 -390.45963 5.2659294 3.1930068 7.3929134 5.211868 -390.45963 0 1166300 -390.45963 -390.45963 -0.033595337 -0.11936833 0.014585353 0.0039969629 -390.45963 0 1166400 -390.45963 -390.45963 -0.072816723 -0.034594859 -0.063489382 -0.12036593 -390.45963 0 1166500 -390.45963 -390.45963 0.00098919861 0.000967616 0.0014423336 0.00055764619 -390.45963 0 1166560 -390.45963 -390.45963 1.3210832e-05 0.0001354302 -3.4197541e-05 -6.1600162e-05 -390.45963 0 Loop time of 0.975544 on 1 procs for 465 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459249375 -390.459630466 -390.459630466 Force two-norm initial, final = 0.346176 2.34807e-07 Force max component initial, final = 0.265112 1.61049e-07 Final line search alpha, max atom move = 1 1.61049e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81937 | 0.81937 | 0.81937 | 0.0 | 83.99 Neigh | 0.040899 | 0.040899 | 0.040899 | 0.0 | 4.19 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 1.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.05 Other | | 0.1002 | | | 10.28 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1166560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166560 -390.45931 -390.45931 5.0237326 80.90697 -42.686618 -23.149154 -390.45931 0 1166600 -390.45936 -390.45936 -2.4739367 -3.9466004 0.33185906 -3.8070688 -390.45936 0 1166700 -390.45936 -390.45936 0.21825893 -0.15363554 0.30202101 0.50639131 -390.45936 0 1166800 -390.45936 -390.45936 0.26668244 -0.010425995 0.46016056 0.35031276 -390.45936 0 1166900 -390.45936 -390.45936 -0.050498097 -0.20386745 -0.0083656527 0.060738812 -390.45936 0 1167000 -390.45936 -390.45936 -1.4352034e-05 0.0013830508 0.00085380064 -0.0022799075 -390.45936 0 1167100 -390.45936 -390.45936 6.724956e-06 2.270994e-05 -7.5917653e-05 7.338258e-05 -390.45936 0 1167200 -390.45936 -390.45936 -5.9107444e-09 -4.0855799e-08 6.7938752e-08 -4.4815187e-08 -390.45936 0 1167300 -390.45936 -390.45936 -1.0041864e-08 -1.3829946e-08 -5.966736e-09 -1.0328911e-08 -390.45936 0 1167400 -390.45936 -390.45936 4.2594395e-09 -7.6648718e-10 5.5145351e-09 8.0302706e-09 -390.45936 0 1167500 -390.45936 -390.45936 1.664432e-09 9.9927618e-10 8.9145303e-10 3.1025666e-09 -390.45936 0 1167520 -390.45936 -390.45936 1.8468356e-09 9.295598e-10 -5.942449e-11 4.6703715e-09 -390.45936 0 Loop time of 1.87982 on 1 procs for 960 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459305732 -390.459359986 -390.459359986 Force two-norm initial, final = 0.114374 5.81101e-12 Force max component initial, final = 0.0962382 5.55557e-12 Final line search alpha, max atom move = 1 5.55557e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.721 | 1.721 | 1.721 | 0.0 | 91.55 Neigh | 0.0068686 | 0.0068686 | 0.0068686 | 0.0 | 0.37 Comm | 0.02596 | 0.02596 | 0.02596 | 0.0 | 1.38 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.06 Other | | 0.1247 | | | 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: 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 = 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 : 1167520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167520 -390.47155 -390.47155 -131.56649 -77.415112 -44.03101 -273.25334 -390.47155 0 1167600 -390.47316 -390.47316 4.4729335 9.5953311 6.1999001 -2.3764307 -390.47316 0 1167700 -390.47319 -390.47319 -0.2961046 0.0072174039 -0.44043721 -0.45509399 -390.47319 0 1167800 -390.47319 -390.47319 -0.53189123 -0.89836202 -0.17524026 -0.52207142 -390.47319 0 1167900 -390.47319 -390.47319 -0.61830908 -0.49987299 -0.055618462 -1.2994358 -390.47319 0 1168000 -390.47319 -390.47319 0.013401958 0.01389375 0.02101213 0.005299994 -390.47319 0 1168100 -390.47319 -390.47319 0.022101398 0.052854406 0.020375181 -0.0069253949 -390.47319 0 1168200 -390.47319 -390.47319 0.00074943449 0.00048980742 4.9964136e-05 0.0017085319 -390.47319 0 1168300 -390.47319 -390.47319 -4.2822567e-07 6.8335348e-06 1.6885076e-06 -9.8067195e-06 -390.47319 0 1168400 -390.47319 -390.47319 1.1396969e-08 9.5380345e-09 1.91565e-08 5.4963722e-09 -390.47319 0 1168500 -390.47319 -390.47319 5.3222738e-09 -1.1361566e-08 1.6071756e-08 1.1256631e-08 -390.47319 0 1168520 -390.47319 -390.47319 3.5786739e-09 3.695563e-09 3.3585603e-09 3.6818983e-09 -390.47319 0 Loop time of 1.28045 on 1 procs for 1000 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471551753 -390.47319419 -390.47319419 Force two-norm initial, final = 0.356615 8.86657e-12 Force max component initial, final = 0.325028 4.39489e-12 Final line search alpha, max atom move = 1 4.39489e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 78.93 Neigh | 0.084768 | 0.084768 | 0.084768 | 0.0 | 6.62 Comm | 0.045738 | 0.045738 | 0.045738 | 0.0 | 3.57 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.08 Other | | 0.138 | | | 10.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 96 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 : 1168520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168520 -390.49705 -390.49705 -132.834 -57.184816 -61.40978 -279.9074 -390.49705 0 1168600 -390.49835 -390.49835 -0.3235458 -2.7217406 0.53796554 1.2131376 -390.49835 0 1168700 -390.49839 -390.49839 -0.31916585 -0.2918491 -0.34646657 -0.31918187 -390.49839 0 1168800 -390.49839 -390.49839 -0.2681847 -0.99672853 0.29368169 -0.10150726 -390.49839 0 1168900 -390.49839 -390.49839 -0.065498821 0.059044169 -0.20676256 -0.048778078 -390.49839 0 1169000 -390.49839 -390.49839 -0.073863885 -0.032337533 -0.19355223 0.0042981055 -390.49839 0 1169100 -390.49839 -390.49839 -0.21797159 -0.36456751 -0.081484223 -0.20786304 -390.49839 0 1169200 -390.49839 -390.49839 -0.0096566382 0.00057540991 -0.013057623 -0.016487702 -390.49839 0 1169300 -390.49839 -390.49839 -0.0010986933 -0.00096092355 -0.0010524 -0.0012827565 -390.49839 0 1169400 -390.49839 -390.49839 -3.7203873e-06 -3.5957598e-06 -4.5213549e-06 -3.0440473e-06 -390.49839 0 1169500 -390.49839 -390.49839 1.3685061e-08 5.4045687e-09 9.2072311e-09 2.6443382e-08 -390.49839 0 1169600 -390.49839 -390.49839 7.4873438e-10 1.6428392e-09 4.2685293e-10 1.7651102e-10 -390.49839 0 1169602 -390.49839 -390.49839 1.1682129e-10 3.1188885e-09 -4.8902383e-09 2.1218137e-09 -390.49839 0 Loop time of 1.61136 on 1 procs for 1082 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497045479 -390.498385825 -390.498385825 Force two-norm initial, final = 0.360928 7.43608e-12 Force max component initial, final = 0.33284 5.81297e-12 Final line search alpha, max atom move = 1 5.81297e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 84.16 Neigh | 0.035605 | 0.035605 | 0.035605 | 0.0 | 2.21 Comm | 0.090491 | 0.090491 | 0.090491 | 0.0 | 5.62 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.07 Other | | 0.1279 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1169602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169602 -390.52183 -390.52183 -86.49065 -6.7132573 -72.457659 -180.30103 -390.52183 0 1169700 -390.52231 -390.52231 5.063777 5.276233 4.9734645 4.9416333 -390.52231 0 1169800 -390.52231 -390.52231 0.13843078 0.090205575 0.053238437 0.27184831 -390.52231 0 1169900 -390.52231 -390.52231 0.15797248 0.27378191 0.26637785 -0.066242323 -390.52231 0 1170000 -390.52231 -390.52231 0.037108739 0.021912347 0.010227893 0.079185978 -390.52231 0 1170100 -390.52231 -390.52231 -0.031152741 -0.06476802 -0.0010639865 -0.027626216 -390.52231 0 1170200 -390.52231 -390.52231 -0.0046663827 -0.00094222046 -0.0090153429 -0.0040415848 -390.52231 0 1170300 -390.52231 -390.52231 -0.0096784953 -0.0097922271 -0.011140991 -0.0081022676 -390.52231 0 1170400 -390.52231 -390.52231 5.9201517e-05 -0.00032647278 0.00064353771 -0.00013946038 -390.52231 0 1170500 -390.52231 -390.52231 6.0064798e-07 3.752478e-05 7.8415092e-05 -0.00011413793 -390.52231 0 1170600 -390.52231 -390.52231 5.9794018e-07 2.7236927e-06 -3.2973709e-07 -6.001351e-07 -390.52231 0 1170650 -390.52231 -390.52231 1.7790761e-06 1.87137e-06 1.7136665e-06 1.7521916e-06 -390.52231 0 Loop time of 1.43044 on 1 procs for 1048 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521831654 -390.522309618 -390.522309618 Force two-norm initial, final = 0.238923 3.67097e-09 Force max component initial, final = 0.214343 2.22422e-09 Final line search alpha, max atom move = 1 2.22422e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 89.11 Neigh | 0.029317 | 0.029317 | 0.029317 | 0.0 | 2.05 Comm | 0.038507 | 0.038507 | 0.038507 | 0.0 | 2.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.08 Other | | 0.0867 | | | 6.06 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1170650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170650 -390.53508 -390.53508 -37.618243 29.65839 -64.127952 -78.385167 -390.53508 0 1170700 -390.53516 -390.53516 -3.7259358 -6.6156543 -0.90411916 -3.6580339 -390.53516 0 1170800 -390.53517 -390.53517 -0.13675861 0.04583665 -0.26823407 -0.1878784 -390.53517 0 1170900 -390.53517 -390.53517 -0.19754337 -0.47232821 -0.11047491 -0.0098269806 -390.53517 0 1171000 -390.53517 -390.53517 -0.11805091 -0.17654874 -0.060848759 -0.11675523 -390.53517 0 1171100 -390.53517 -390.53517 -0.00069104006 -0.0097291136 -0.0011401542 0.0087961476 -390.53517 0 1171200 -390.53517 -390.53517 0.0065521317 0.0081910659 0.014038748 -0.0025734189 -390.53517 0 1171300 -390.53517 -390.53517 0.0018085577 0.0020973903 0.00091421026 0.0024140725 -390.53517 0 1171400 -390.53517 -390.53517 5.4606266e-05 0.0004364311 -0.00074811356 0.00047550125 -390.53517 0 1171500 -390.53517 -390.53517 -1.1529115e-08 1.8954654e-07 6.3442653e-08 -2.8757654e-07 -390.53517 0 1171600 -390.53517 -390.53517 1.9928191e-07 3.7854906e-08 3.9159344e-07 1.6839738e-07 -390.53517 0 1171700 -390.53517 -390.53517 7.0614723e-09 7.1281212e-09 6.0041308e-09 8.0521648e-09 -390.53517 0 1171800 -390.53517 -390.53517 -7.4274428e-10 -1.2785403e-09 1.6280199e-09 -2.5777125e-09 -390.53517 0 1171841 -390.53517 -390.53517 -1.1623171e-09 -1.3090619e-09 -1.0951612e-09 -1.0827282e-09 -390.53517 0 Loop time of 1.4733 on 1 procs for 1191 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535075155 -390.535165736 -390.535165736 Force two-norm initial, final = 0.128088 2.73631e-12 Force max component initial, final = 0.0931709 1.55576e-12 Final line search alpha, max atom move = 1 1.55576e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 87.55 Neigh | 0.029528 | 0.029528 | 0.029528 | 0.0 | 2.00 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 2.14 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.38 Other | | 0.1017 | | | 6.91 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1171841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171841 -390.53209 -390.53209 9.4300367 60.407363 -52.889217 20.771964 -390.53209 0 1171900 -390.5321 -390.5321 0.69742189 0.040807979 1.1506766 0.90078108 -390.5321 0 1172000 -390.5321 -390.5321 0.26313509 0.2683412 0.56056761 -0.039503527 -390.5321 0 1172100 -390.5321 -390.5321 0.20833877 0.25023349 0.24984553 0.1249373 -390.5321 0 1172200 -390.5321 -390.5321 1.361998 1.5164787 1.4900144 1.0795008 -390.5321 0 1172300 -390.5321 -390.5321 -0.00099835053 -0.0019761905 -0.0048624719 0.0038436108 -390.5321 0 1172385 -390.5321 -390.5321 -0.00086810803 -0.00053402752 -0.00090152005 -0.0011687765 -390.5321 0 Loop time of 0.688054 on 1 procs for 544 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532087011 -390.532098235 -390.532098235 Force two-norm initial, final = 0.0987574 2.27431e-06 Force max component initial, final = 0.0717974 1.38914e-06 Final line search alpha, max atom move = 1 1.38914e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60858 | 0.60858 | 0.60858 | 0.0 | 88.45 Neigh | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.28 Comm | 0.02922 | 0.02922 | 0.02922 | 0.0 | 4.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.09 Other | | 0.04763 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1172385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172385 -390.51 -390.51 72.164821 95.006736 -31.218691 152.70642 -390.51 0 1172400 -390.51026 -390.51026 17.75603 -0.2203873 23.996391 29.492086 -390.51026 0 1172500 -390.51035 -390.51035 0.85710533 0.43266132 1.0354042 1.1032505 -390.51035 0 1172600 -390.51035 -390.51035 0.40008604 0.5642249 0.5173337 0.1186995 -390.51035 0 1172700 -390.51035 -390.51035 0.266499 -0.022602558 0.49040572 0.33169383 -390.51035 0 1172800 -390.51035 -390.51035 -0.091515844 -0.08546118 -0.092022836 -0.097063516 -390.51035 0 1172900 -390.51035 -390.51035 -0.00043964788 -0.00040607278 -0.00052929229 -0.00038357856 -390.51035 0 1173000 -390.51035 -390.51035 -1.7323596e-06 -1.5240485e-06 -1.8906367e-06 -1.7823936e-06 -390.51035 0 1173100 -390.51035 -390.51035 -9.6885588e-09 -1.4493229e-09 -8.4671981e-09 -1.9149155e-08 -390.51035 0 1173200 -390.51035 -390.51035 6.6091305e-10 3.2460726e-09 4.7522839e-09 -6.0156173e-09 -390.51035 0 1173251 -390.51035 -390.51035 4.2045943e-10 -1.0417571e-09 3.0043395e-10 2.0027015e-09 -390.51035 0 Loop time of 0.921714 on 1 procs for 866 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510002347 -390.510348331 -390.510348331 Force two-norm initial, final = 0.222685 5.33171e-12 Force max component initial, final = 0.181503 2.38024e-12 Final line search alpha, max atom move = 1 2.38024e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79038 | 0.79038 | 0.79038 | 0.0 | 85.75 Neigh | 0.024997 | 0.024997 | 0.024997 | 0.0 | 2.71 Comm | 0.025326 | 0.025326 | 0.025326 | 0.0 | 2.75 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.03 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.07979 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1173251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173251 -390.46791 -390.46791 145.57767 107.52153 4.031331 325.18014 -390.46791 0 1173300 -390.46956 -390.46956 16.821812 -8.2648732 40.93975 17.79056 -390.46956 0 1173400 -390.46965 -390.46965 -0.33871168 3.407924 -3.484336 -0.93972309 -390.46965 0 1173500 -390.46965 -390.46965 -0.13797735 -0.74182783 0.28698871 0.040907063 -390.46965 0 1173600 -390.46965 -390.46965 -0.012454358 -0.062656508 -0.25628699 0.28158043 -390.46965 0 1173700 -390.46965 -390.46965 0.073687237 0.089708799 0.094170186 0.037182727 -390.46965 0 1173800 -390.46965 -390.46965 -0.0025593127 -0.0025693951 0.0014010704 -0.0065096134 -390.46965 0 1173900 -390.46965 -390.46965 5.8996568e-06 -8.5415407e-05 -5.1868679e-07 0.00010363306 -390.46965 0 1174000 -390.46965 -390.46965 -1.815692e-05 -1.9194513e-05 -1.8832069e-05 -1.6444177e-05 -390.46965 0 1174097 -390.46965 -390.46965 1.5202229e-08 1.507715e-08 1.6994584e-08 1.3534952e-08 -390.46965 0 Loop time of 1.15458 on 1 procs for 846 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467908685 -390.469653345 -390.469653345 Force two-norm initial, final = 0.422026 3.6711e-11 Force max component initial, final = 0.38655 2.02092e-11 Final line search alpha, max atom move = 1 2.02092e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 86.86 Neigh | 0.037671 | 0.037671 | 0.037671 | 0.0 | 3.26 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.14 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.09 Other | | 0.08811 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 48 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 : 1174097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174097 -390.41282 -390.41282 224.4247 105.55722 51.59877 516.11812 -390.41282 0 1174100 -390.41312 -390.41312 257.96714 243.525 235.51398 294.86243 -390.41312 0 1174200 -390.41792 -390.41792 5.5002592 -2.0171457 14.604304 3.913619 -390.41792 0 1174300 -390.41822 -390.41822 3.5494164 4.3975123 3.2331712 3.0175656 -390.41822 0 1174400 -390.41823 -390.41823 0.021896902 0.01641232 0.021330425 0.027947961 -390.41823 0 1174500 -390.41823 -390.41823 -0.017443653 -0.0069953652 -0.020577831 -0.024757763 -390.41823 0 1174600 -390.41823 -390.41823 -0.0033943096 -0.0050531479 0.0013248244 -0.0064546054 -390.41823 0 1174601 -390.41823 -390.41823 0.011431603 0.019115623 -0.0011036835 0.016282869 -390.41823 0 Loop time of 0.761211 on 1 procs for 504 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412818686 -390.418228302 -390.418228302 Force two-norm initial, final = 0.655335 3.4267e-05 Force max component initial, final = 0.613705 2.27473e-05 Final line search alpha, max atom move = 1 2.27473e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60603 | 0.60603 | 0.60603 | 0.0 | 79.61 Neigh | 0.055032 | 0.055032 | 0.055032 | 0.0 | 7.23 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 4.53 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.09 Other | | 0.0649 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 113 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 : 1174601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174601 -390.36373 -390.36373 285.77658 111.93199 96.967998 648.42975 -390.36373 0 1174700 -390.37419 -390.37419 -8.589177 -1.4212854 -18.486486 -5.85976 -390.37419 0 1174800 -390.37439 -390.37439 0.44115016 2.9232375 -1.6224843 0.022697286 -390.37439 0 1174900 -390.3744 -390.3744 -0.53663905 -0.5054657 -0.7677838 -0.33666767 -390.3744 0 1175000 -390.3744 -390.3744 -0.10858174 0.053410681 -0.0061916303 -0.37296427 -390.3744 0 1175038 -390.3744 -390.3744 -0.010149663 -0.02812805 -0.010192867 0.0078719271 -390.3744 0 Loop time of 0.550732 on 1 procs for 437 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363726796 -390.374398935 -390.374398935 Force two-norm initial, final = 0.826204 4.51842e-05 Force max component initial, final = 0.771497 3.35048e-05 Final line search alpha, max atom move = 1 3.35048e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42617 | 0.42617 | 0.42617 | 0.0 | 77.38 Neigh | 0.064801 | 0.064801 | 0.064801 | 0.0 | 11.77 Comm | 0.017065 | 0.017065 | 0.017065 | 0.0 | 3.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.09 Other | | 0.04211 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175038 -390.33659 -390.33659 202.72603 48.383858 70.036249 489.75798 -390.33659 0 1175100 -390.3427 -390.3427 21.495284 9.5445441 46.210705 8.7306035 -390.3427 0 1175200 -390.3431 -390.3431 0.37867179 1.0713129 0.019550586 0.045151867 -390.3431 0 1175300 -390.3431 -390.3431 -1.6101855 -2.5485169 -1.6428657 -0.63917407 -390.3431 0 1175400 -390.3431 -390.3431 0.072487324 -0.0028592808 0.23261643 -0.012295173 -390.3431 0 1175500 -390.3431 -390.3431 0.061166603 0.078539678 -0.023733707 0.12869384 -390.3431 0 1175600 -390.3431 -390.3431 0.058671305 0.13510682 0.047768764 -0.0068616709 -390.3431 0 1175700 -390.3431 -390.3431 0.025035149 0.048169198 0.0096371054 0.017299142 -390.3431 0 1175800 -390.3431 -390.3431 0.0075938459 0.0057611718 0.010391412 0.0066289538 -390.3431 0 1175900 -390.3431 -390.3431 0.0020009876 0.0027709982 0.0020593163 0.0011726484 -390.3431 0 1176000 -390.3431 -390.3431 3.9884694e-05 3.4250643e-05 -0.00028233855 0.00036774199 -390.3431 0 1176024 -390.3431 -390.3431 0.00019596652 0.00010662364 0.00029190301 0.00018937291 -390.3431 0 Loop time of 1.43238 on 1 procs for 986 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336591165 -390.343104517 -390.343104517 Force two-norm initial, final = 0.62457 4.41597e-07 Force max component initial, final = 0.583254 3.47825e-07 Final line search alpha, max atom move = 1 3.47825e-07 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 82.35 Neigh | 0.05965 | 0.05965 | 0.05965 | 0.0 | 4.16 Comm | 0.048191 | 0.048191 | 0.048191 | 0.0 | 3.36 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.09 Other | | 0.1435 | | | 10.02 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 87 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 : 1176024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176024 -390.31233 -390.31233 47.400307 -98.975922 28.411589 212.76525 -390.31233 0 1176100 -390.31395 -390.31395 -1.1676702 -6.7214302 8.8573782 -5.6389586 -390.31395 0 1176200 -390.31398 -390.31398 0.95863033 1.8870485 0.75583429 0.23300824 -390.31398 0 1176300 -390.31398 -390.31398 0.62240418 -0.55604938 1.3614225 1.0618394 -390.31398 0 1176400 -390.31398 -390.31398 0.68592427 1.3652434 -0.43855495 1.1310844 -390.31398 0 1176500 -390.31398 -390.31398 0.016445414 0.15756214 -0.12274558 0.014519678 -390.31398 0 1176600 -390.31398 -390.31398 -0.0017710366 -0.021569351 0.0063703973 0.0098858442 -390.31398 0 1176700 -390.31398 -390.31398 0.0028630895 0.0032188139 0.0074681545 -0.0020976998 -390.31398 0 1176791 -390.31398 -390.31398 0.0032958291 0.0036106474 0.0029713814 0.0033054586 -390.31398 0 Loop time of 1.11852 on 1 procs for 767 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.312331761 -390.313981169 -390.313981169 Force two-norm initial, final = 0.308277 7.95991e-06 Force max component initial, final = 0.253539 4.30411e-06 Final line search alpha, max atom move = 1 4.30411e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92147 | 0.92147 | 0.92147 | 0.0 | 82.38 Neigh | 0.062006 | 0.062006 | 0.062006 | 0.0 | 5.54 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 2.23 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.08 Other | | 0.109 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 76 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 : 1176791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176791 -390.27721 -390.27721 -5.2273117 -125.30887 3.2965875 106.33034 -390.27721 0 1176800 -390.27797 -390.27797 -14.937623 20.146362 -80.541017 15.581785 -390.27797 0 1176900 -390.27806 -390.27806 3.9734633 5.9894027 6.9539344 -1.0229473 -390.27806 0 1177000 -390.27806 -390.27806 1.1556366 2.9855 1.106369 -0.62495913 -390.27806 0 1177100 -390.27806 -390.27806 1.1533833 1.4066989 2.6694161 -0.61596503 -390.27806 0 1177200 -390.27806 -390.27806 -0.059449918 -0.01176301 -0.11220692 -0.054379823 -390.27806 0 1177300 -390.27806 -390.27806 -0.027037806 -0.026088134 -0.038603153 -0.016422131 -390.27806 0 1177400 -390.27806 -390.27806 -0.034472048 -0.075236448 -0.027095685 -0.0010840126 -390.27806 0 1177500 -390.27806 -390.27806 -0.00031415813 -0.00016829871 -0.00049099604 -0.00028317963 -390.27806 0 1177600 -390.27806 -390.27806 -1.8831766e-06 5.6826619e-07 -3.2777425e-05 2.6559629e-05 -390.27806 0 1177700 -390.27806 -390.27806 -1.1431333e-07 -9.2281533e-08 -1.2472779e-07 -1.2593066e-07 -390.27806 0 1177800 -390.27806 -390.27806 -2.5450517e-09 -1.8948327e-09 -2.9636375e-09 -2.7766851e-09 -390.27806 0 1177859 -390.27806 -390.27806 -6.0535052e-10 -8.9659629e-10 3.0450846e-10 -1.2239637e-09 -390.27806 0 Loop time of 1.98076 on 1 procs for 1068 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277213951 -390.278062176 -390.278062176 Force two-norm initial, final = 0.219871 2.13455e-12 Force max component initial, final = 0.149346 1.45862e-12 Final line search alpha, max atom move = 1 1.45862e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7541 | 1.7541 | 1.7541 | 0.0 | 88.56 Neigh | 0.04093 | 0.04093 | 0.04093 | 0.0 | 2.07 Comm | 0.032493 | 0.032493 | 0.032493 | 0.0 | 1.64 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.07 Other | | 0.1517 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 1177859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177859 -390.23291 -390.23291 71.753676 -0.2642549 9.8880011 205.63728 -390.23291 0 1177900 -390.23438 -390.23438 2.9537247 0.8144552 6.6399985 1.4067203 -390.23438 0 1178000 -390.23442 -390.23442 0.65179156 1.3610988 0.85896252 -0.26468666 -390.23442 0 1178100 -390.23442 -390.23442 -0.15453247 -0.0071825775 0.43111191 -0.88752674 -390.23442 0 1178200 -390.23442 -390.23442 -0.026661105 -0.0071722414 -0.15175089 0.078939811 -390.23442 0 1178300 -390.23442 -390.23442 0.032962644 0.039614934 -0.0079732758 0.067246274 -390.23442 0 1178400 -390.23442 -390.23442 0.032665995 0.019729474 0.031521961 0.04674655 -390.23442 0 1178500 -390.23442 -390.23442 0.014881712 0.014049898 0.0088201917 0.021775045 -390.23442 0 1178600 -390.23442 -390.23442 0.010086219 0.019503502 0.021087756 -0.010332601 -390.23442 0 1178700 -390.23442 -390.23442 -0.00058056531 -0.00049223164 -0.00032412865 -0.00092533565 -390.23442 0 1178800 -390.23442 -390.23442 -1.5529404e-07 2.6352656e-07 -9.3830285e-07 2.0889417e-07 -390.23442 0 1178900 -390.23442 -390.23442 8.6730841e-08 7.2442393e-08 9.9541243e-08 8.8208887e-08 -390.23442 0 1178934 -390.23442 -390.23442 -2.4318951e-08 3.859898e-08 -1.1736013e-08 -9.981982e-08 -390.23442 0 Loop time of 1.15459 on 1 procs for 1075 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.232906629 -390.234416967 -390.234416967 Force two-norm initial, final = 0.277598 1.33523e-10 Force max component initial, final = 0.245095 1.18972e-10 Final line search alpha, max atom move = 1 1.18972e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95882 | 0.95882 | 0.95882 | 0.0 | 83.04 Neigh | 0.054489 | 0.054489 | 0.054489 | 0.0 | 4.72 Comm | 0.05838 | 0.05838 | 0.05838 | 0.0 | 5.06 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.10 Other | | 0.08157 | | | 7.06 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 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 : 1178934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178934 -390.23878 -390.23878 -55.157273 2.3781973 -44.560917 -123.2891 -390.23878 0 1179000 -390.23893 -390.23893 0.1286038 0.24242438 0.34256491 -0.19917789 -390.23893 0 1179100 -390.23893 -390.23893 -0.0093469579 -0.58994209 0.2443899 0.31751131 -390.23893 0 1179200 -390.23893 -390.23893 0.06342896 0.00095477603 0.091287532 0.098044571 -390.23893 0 1179300 -390.23893 -390.23893 0.02919213 0.013943237 0.018775491 0.054857661 -390.23893 0 1179400 -390.23893 -390.23893 -0.018464401 0.048302798 -0.053777554 -0.049918447 -390.23893 0 1179500 -390.23893 -390.23893 0.00069046821 -0.0029772885 0.01007039 -0.0050216973 -390.23893 0 1179600 -390.23893 -390.23893 0.00042869862 0.0008618375 0.00030845526 0.00011580309 -390.23893 0 1179700 -390.23893 -390.23893 -2.6076148e-05 -2.6442628e-05 -2.4942784e-05 -2.6843033e-05 -390.23893 0 1179800 -390.23893 -390.23893 1.3144908e-09 -1.9794793e-09 2.4721273e-09 3.4508244e-09 -390.23893 0 1179900 -390.23893 -390.23893 9.8457776e-09 1.2493921e-08 9.991917e-09 7.0514942e-09 -390.23893 0 1179905 -390.23893 -390.23893 -7.288636e-09 -4.1426912e-09 -6.977925e-09 -1.0745292e-08 -390.23893 0 Loop time of 0.953522 on 1 procs for 971 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.238780672 -390.238928961 -390.238928961 Force two-norm initial, final = 0.15916 1.72385e-11 Force max component initial, final = 0.146968 1.28092e-11 Final line search alpha, max atom move = 1 1.28092e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8472 | 0.8472 | 0.8472 | 0.0 | 88.85 Neigh | 0.0096087 | 0.0096087 | 0.0096087 | 0.0 | 1.01 Comm | 0.023234 | 0.023234 | 0.023234 | 0.0 | 2.44 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.10 Other | | 0.07231 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1179905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179905 -390.19028 -390.19028 160.75041 99.792844 33.823573 348.63482 -390.19028 0 1180000 -390.19304 -390.19304 -3.6412535 -13.071801 2.0195518 0.12848831 -390.19304 0 1180100 -390.19307 -390.19307 -0.8610669 -1.1091287 -0.66793452 -0.8061375 -390.19307 0 1180200 -390.19307 -390.19307 0.19791707 0.26018105 0.0776531 0.25591705 -390.19307 0 1180300 -390.19307 -390.19307 0.012606025 0.0098117949 0.0061224413 0.021883839 -390.19307 0 1180400 -390.19307 -390.19307 0.00094520685 -0.0031159533 -0.0018768069 0.0078283808 -390.19307 0 1180500 -390.19307 -390.19307 -9.0705404e-05 -0.00013433456 -0.00015242505 1.4643397e-05 -390.19307 0 1180600 -390.19307 -390.19307 -1.0321215e-05 -8.1704793e-06 -8.3193567e-06 -1.4473809e-05 -390.19307 0 1180627 -390.19307 -390.19307 1.3291678e-05 3.2211869e-06 2.3800253e-05 1.2853596e-05 -390.19307 0 Loop time of 0.650626 on 1 procs for 722 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 = -390.190278181 -390.19306646 -390.19306646 Force two-norm initial, final = 0.464787 3.6013e-08 Force max component initial, final = 0.415557 2.83755e-08 Final line search alpha, max atom move = 1 2.83755e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55242 | 0.55242 | 0.55242 | 0.0 | 84.91 Neigh | 0.023608 | 0.023608 | 0.023608 | 0.0 | 3.63 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 2.89 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.11 Other | | 0.05496 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 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 : 1180627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180627 -390.14262 -390.14262 233.51356 160.85217 56.803592 482.88492 -390.14262 0 1180700 -390.14701 -390.14701 -9.5389314 10.872633 -2.6291578 -36.860269 -390.14701 0 1180800 -390.14714 -390.14714 -0.0041471296 -0.15580572 0.34921556 -0.20585122 -390.14714 0 1180900 -390.14714 -390.14714 0.13653705 0.16605849 -0.56142223 0.80497489 -390.14714 0 1181000 -390.14714 -390.14714 0.31107097 0.5429786 -0.19696485 0.58719914 -390.14714 0 1181100 -390.14714 -390.14714 0.030831763 -0.035629738 0.11075134 0.017373687 -390.14714 0 1181200 -390.14714 -390.14714 0.0056066188 0.006871134 0.0085256888 0.0014230337 -390.14714 0 1181300 -390.14714 -390.14714 0.0052957783 0.015953209 -0.0069156123 0.0068497385 -390.14714 0 1181400 -390.14714 -390.14714 -0.00010051451 0.001308262 0.0004342425 -0.002044048 -390.14714 0 1181500 -390.14714 -390.14714 3.8391012e-07 -3.8815073e-07 1.9052259e-06 -3.6534484e-07 -390.14714 0 1181600 -390.14714 -390.14714 3.8331695e-08 6.9472489e-08 6.9224807e-08 -2.3702211e-08 -390.14714 0 1181644 -390.14714 -390.14714 -6.7383972e-11 -1.5667451e-09 -2.411987e-09 3.7765802e-09 -390.14714 0 Loop time of 1.36662 on 1 procs for 1017 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.142622883 -390.147140898 -390.147140898 Force two-norm initial, final = 0.64079 6.31345e-12 Force max component initial, final = 0.575751 4.50336e-12 Final line search alpha, max atom move = 1 4.50336e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 80.50 Neigh | 0.029994 | 0.029994 | 0.029994 | 0.0 | 2.19 Comm | 0.057319 | 0.057319 | 0.057319 | 0.0 | 4.19 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.08 Other | | 0.1779 | | | 13.02 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 76 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 : 1181644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181644 -390.10248 -390.10248 290.44999 210.6757 69.274795 591.39949 -390.10248 0 1181700 -390.10848 -390.10848 30.91468 72.084957 42.544641 -21.885559 -390.10848 0 1181800 -390.1089 -390.1089 0.045695526 -0.03935211 0.56525727 -0.38881859 -390.1089 0 1181900 -390.10891 -390.10891 -0.74078644 -1.394112 -1.3871456 0.55889829 -390.10891 0 1182000 -390.10891 -390.10891 -0.025268548 -0.2637451 0.18272458 0.0052148743 -390.10891 0 1182100 -390.10891 -390.10891 0.013491886 0.0071004789 0.01116203 0.02221315 -390.10891 0 1182200 -390.10891 -390.10891 -0.00021702554 0.00081300068 -0.00054553308 -0.00091854421 -390.10891 0 1182300 -390.10891 -390.10891 3.1380524e-07 -1.9765465e-06 2.9936748e-07 2.6185947e-06 -390.10891 0 1182400 -390.10891 -390.10891 6.0409947e-07 4.2323307e-07 7.2198415e-07 6.6708118e-07 -390.10891 0 1182500 -390.10891 -390.10891 -2.7523681e-09 -9.533588e-09 -2.6281561e-09 3.9046397e-09 -390.10891 0 1182534 -390.10891 -390.10891 2.2122711e-09 1.3002453e-09 6.8375835e-10 4.6528096e-09 -390.10891 0 Loop time of 0.995649 on 1 procs for 890 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.102477196 -390.108906877 -390.108906877 Force two-norm initial, final = 0.7814 5.88791e-12 Force max component initial, final = 0.705464 5.55098e-12 Final line search alpha, max atom move = 1 5.55098e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87089 | 0.87089 | 0.87089 | 0.0 | 87.47 Neigh | 0.030023 | 0.030023 | 0.030023 | 0.0 | 3.02 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 2.36 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.09 Other | | 0.07011 | | | 7.04 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 72 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 : 1182534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182534 -390.07809 -390.07809 311.0459 245.59562 60.439672 627.10241 -390.07809 0 1182600 -390.08496 -390.08496 45.335036 81.914966 73.412569 -19.322428 -390.08496 0 1182700 -390.08518 -390.08518 -0.6719028 -0.9545303 0.2155838 -1.2767619 -390.08518 0 1182800 -390.08518 -390.08518 -0.72666239 -1.1986086 -0.39359924 -0.58777937 -390.08518 0 1182900 -390.08518 -390.08518 3.1199706 1.7167036 2.5094509 5.1337571 -390.08518 0 1183000 -390.08518 -390.08518 0.035978644 0.01479265 -0.047099062 0.14024234 -390.08518 0 1183100 -390.08518 -390.08518 0.014005535 0.28934521 -0.30157496 0.054246355 -390.08518 0 1183200 -390.08518 -390.08518 -0.00046180269 -0.0015814168 0.00029032914 -9.4320348e-05 -390.08518 0 1183300 -390.08518 -390.08518 0.0014948663 0.0022653605 0.00083318439 0.0013860539 -390.08518 0 1183400 -390.08518 -390.08518 -3.2139165e-07 -3.6086404e-07 6.5124294e-07 -1.2545539e-06 -390.08518 0 1183415 -390.08518 -390.08518 3.6195232e-08 6.8243536e-07 -4.0718993e-07 -1.6665973e-07 -390.08518 0 Loop time of 1.35382 on 1 procs for 881 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.078093663 -390.08518097 -390.08518097 Force two-norm initial, final = 0.83032 9.83247e-10 Force max component initial, final = 0.748541 8.15061e-10 Final line search alpha, max atom move = 1 8.15061e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 82.85 Neigh | 0.074483 | 0.074483 | 0.074483 | 0.0 | 5.50 Comm | 0.026043 | 0.026043 | 0.026043 | 0.0 | 1.92 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.07 Other | | 0.1304 | | | 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: 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 = 80 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 : 1183415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183415 -390.07084 -390.07084 262.63128 229.23362 28.765298 529.89492 -390.07084 0 1183500 -390.07568 -390.07568 -8.3532921 -10.672513 -9.1246195 -5.2627435 -390.07568 0 1183600 -390.07571 -390.07571 -2.8773458 -3.3271359 -1.7533332 -3.5515684 -390.07571 0 1183700 -390.07571 -390.07571 -1.8555891 -2.2724 -1.9169337 -1.3774336 -390.07571 0 1183800 -390.07571 -390.07571 -0.68023638 -0.69535607 -0.85284886 -0.49250421 -390.07571 0 1183900 -390.07571 -390.07571 0.013704273 0.042823403 0.013661283 -0.015371868 -390.07571 0 1184000 -390.07571 -390.07571 0.0013845269 0.010907793 0.0063761491 -0.013130362 -390.07571 0 1184100 -390.07571 -390.07571 0.00040162239 0.00024552849 0.00034737944 0.00061195923 -390.07571 0 1184200 -390.07571 -390.07571 -1.2461868e-06 -1.3196407e-06 -1.2375813e-06 -1.1813384e-06 -390.07571 0 1184300 -390.07571 -390.07571 7.4924254e-10 2.7161639e-09 1.2322244e-10 -5.9165871e-10 -390.07571 0 1184353 -390.07571 -390.07571 -3.475894e-10 -1.832063e-09 -3.6094695e-11 8.253895e-10 -390.07571 0 Loop time of 1.02515 on 1 procs for 938 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.070840391 -390.075709718 -390.075709718 Force two-norm initial, final = 0.7075 2.98543e-12 Force max component initial, final = 0.63299 2.18944e-12 Final line search alpha, max atom move = 1 2.18944e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 86.03 Neigh | 0.02808 | 0.02808 | 0.02808 | 0.0 | 2.74 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 2.68 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.10 Other | | 0.08645 | | | 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: 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 = 65 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 : 1184353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184353 -390.07204 -390.07204 172.09439 172.81477 -5.3094303 348.77783 -390.07204 0 1184400 -390.07395 -390.07395 8.1720409 8.3224341 4.9421589 11.25153 -390.07395 0 1184500 -390.07407 -390.07407 -0.74659376 -4.4130949 0.67613072 1.4971829 -390.07407 0 1184600 -390.07407 -390.07407 0.17901159 0.46065823 -0.038784109 0.11516065 -390.07407 0 1184700 -390.07407 -390.07407 0.088321716 0.23904055 0.057880318 -0.03195572 -390.07407 0 1184800 -390.07407 -390.07407 -0.1217613 -0.32774269 0.10706094 -0.14460215 -390.07407 0 1184900 -390.07407 -390.07407 -0.010212356 0.00031379896 -0.015782487 -0.015168382 -390.07407 0 1185000 -390.07407 -390.07407 -0.0051807593 -0.0046767628 -0.0076858163 -0.0031796989 -390.07407 0 1185100 -390.07407 -390.07407 -0.0010938983 -0.0010237291 -0.00067593936 -0.0015820263 -390.07407 0 1185200 -390.07407 -390.07407 -2.7563508e-06 -3.3565433e-05 -2.9951425e-05 5.5247805e-05 -390.07407 0 1185300 -390.07407 -390.07407 -6.5355991e-08 9.8833679e-07 7.2028967e-07 -1.9046944e-06 -390.07407 0 1185359 -390.07407 -390.07407 -2.2125716e-09 -2.4523474e-08 -1.6371622e-09 1.9522922e-08 -390.07407 0 Loop time of 1.16398 on 1 procs for 1006 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072040858 -390.074068908 -390.074068908 Force two-norm initial, final = 0.475805 3.96586e-11 Force max component initial, final = 0.416897 2.93197e-11 Final line search alpha, max atom move = 1 2.93197e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97556 | 0.97556 | 0.97556 | 0.0 | 83.81 Neigh | 0.044684 | 0.044684 | 0.044684 | 0.0 | 3.84 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 2.54 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.09 Other | | 0.1128 | | | 9.69 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: 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 = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185359 -390.07408 -390.07408 85.213319 113.12509 -29.043346 171.55821 -390.07408 0 1185400 -390.07451 -390.07451 -3.685306 -3.8114675 -3.4862796 -3.7581708 -390.07451 0 1185500 -390.07455 -390.07455 0.38290906 0.50811322 0.03535094 0.60526303 -390.07455 0 1185600 -390.07455 -390.07455 0.18175588 0.45634768 -0.054820356 0.14374033 -390.07455 0 1185700 -390.07455 -390.07455 0.088881938 0.12190235 0.15864359 -0.013900125 -390.07455 0 1185800 -390.07455 -390.07455 -0.1302407 -0.17002079 -0.1634781 -0.057223199 -390.07455 0 1185900 -390.07455 -390.07455 -0.0002207349 -0.01963994 0.0025677833 0.016409952 -390.07455 0 1186000 -390.07455 -390.07455 -2.0639879e-05 -2.1053447e-05 -3.6977307e-05 -3.8888836e-06 -390.07455 0 1186100 -390.07455 -390.07455 9.8013284e-08 9.319898e-08 1.1437667e-07 8.6464202e-08 -390.07455 0 1186200 -390.07455 -390.07455 -8.8280804e-09 -9.8802802e-09 -1.0590719e-08 -6.0132421e-09 -390.07455 0 1186300 -390.07455 -390.07455 9.1236435e-10 4.8315759e-10 1.2621688e-09 9.9176664e-10 -390.07455 0 1186380 -390.07455 -390.07455 -6.9794605e-09 -8.2245908e-09 -1.3438846e-09 -1.1369906e-08 -390.07455 0 Loop time of 1.23302 on 1 procs for 1021 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074081413 -390.074546005 -390.074546005 Force two-norm initial, final = 0.252545 1.73055e-11 Force max component initial, final = 0.205145 1.35961e-11 Final line search alpha, max atom move = 1 1.35961e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.027 | 1.027 | 1.027 | 0.0 | 83.29 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 1.49 Comm | 0.026724 | 0.026724 | 0.026724 | 0.0 | 2.17 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.09 Other | | 0.1596 | | | 12.95 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: 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 = 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 : 1186380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186380 -390.0745 -390.0745 1.3807379 47.490681 -47.278302 3.9298348 -390.0745 0 1186400 -390.07451 -390.07451 0.38855999 0.80914557 -0.067974456 0.42450886 -390.07451 0 1186500 -390.07451 -390.07451 0.00015749494 0.00054841158 0.00015295196 -0.00022887872 -390.07451 0 1186600 -390.07451 -390.07451 9.7307914e-07 1.4244448e-06 1.9105346e-06 -4.1574197e-07 -390.07451 0 1186700 -390.07451 -390.07451 3.9385225e-07 9.6743125e-07 -3.5562389e-07 5.6974939e-07 -390.07451 0 1186800 -390.07451 -390.07451 -3.1504685e-09 -1.3542424e-08 8.8276488e-09 -4.7366306e-09 -390.07451 0 1186900 -390.07451 -390.07451 -8.9618354e-10 -3.2997032e-10 -2.7663889e-09 4.078086e-10 -390.07451 0 1186939 -390.07451 -390.07451 -7.1877121e-10 -3.5977623e-10 -6.6222726e-10 -1.1343101e-09 -390.07451 0 Loop time of 0.692305 on 1 procs for 559 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074504265 -390.074509137 -390.074509137 Force two-norm initial, final = 0.0803295 1.81068e-12 Force max component initial, final = 0.0567987 1.35663e-12 Final line search alpha, max atom move = 1 1.35663e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63069 | 0.63069 | 0.63069 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01392 | 0.01392 | 0.01392 | 0.0 | 2.01 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.09 Other | | 0.0469 | | | 6.77 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 : 1186939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186939 -390.07352 -390.07352 -82.540757 -21.21592 -63.896014 -162.51034 -390.07352 0 1187000 -390.074 -390.074 18.519499 26.351415 25.131085 4.0759972 -390.074 0 1187100 -390.07403 -390.07403 1.4683907 2.5287572 0.76035748 1.1160574 -390.07403 0 1187200 -390.07403 -390.07403 0.063137011 0.43708696 -0.080765371 -0.16691056 -390.07403 0 1187300 -390.07403 -390.07403 0.09076155 0.043657942 0.20042406 0.028202645 -390.07403 0 1187400 -390.07403 -390.07403 0.08349067 0.067671908 0.088571872 0.09422823 -390.07403 0 1187500 -390.07403 -390.07403 0.0022535077 0.002859567 0.0019558741 0.001945082 -390.07403 0 1187600 -390.07403 -390.07403 0.00015582615 5.3313252e-05 0.00038175883 3.2406366e-05 -390.07403 0 1187700 -390.07403 -390.07403 -1.1330802e-07 -1.2581382e-06 1.1499449e-06 -2.3173071e-07 -390.07403 0 1187800 -390.07403 -390.07403 6.7619845e-09 4.3844166e-09 9.1247718e-09 6.7767651e-09 -390.07403 0 1187900 -390.07403 -390.07403 4.7131746e-11 -1.3299008e-09 -1.5715903e-09 3.0428864e-09 -390.07403 0 1187987 -390.07403 -390.07403 -3.9873389e-11 1.2783318e-09 3.4646983e-10 -1.7444218e-09 -390.07403 0 Loop time of 1.17713 on 1 procs for 1048 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073519388 -390.074029025 -390.074029025 Force two-norm initial, final = 0.216152 2.82797e-12 Force max component initial, final = 0.194361 2.08627e-12 Final line search alpha, max atom move = 1 2.08627e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 86.43 Neigh | 0.020828 | 0.020828 | 0.020828 | 0.0 | 1.77 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 2.22 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.1115 | | | 9.47 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: 15586 ave 15586 max 15586 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 = 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 : 1187987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187987 -390.07401 -390.07401 -169.71286 -89.417058 -82.82396 -336.89755 -390.07401 0 1188000 -390.07553 -390.07553 -18.261922 -13.745554 -13.306371 -27.733839 -390.07553 0 1188100 -390.07615 -390.07615 -4.087165 -4.4386093 0.3230342 -8.1459197 -390.07615 0 1188200 -390.07619 -390.07619 -0.25588077 0.47875328 -0.70178967 -0.54460591 -390.07619 0 1188300 -390.07619 -390.07619 0.20904409 0.31214331 0.13849761 0.17649137 -390.07619 0 1188400 -390.07619 -390.07619 0.016344228 0.073465033 -0.03511598 0.01068363 -390.07619 0 1188500 -390.07619 -390.07619 -0.0057082072 -0.0034548812 0.0096802432 -0.023349983 -390.07619 0 1188600 -390.07619 -390.07619 4.7523759e-05 7.2071114e-05 2.8536339e-05 4.1963824e-05 -390.07619 0 1188700 -390.07619 -390.07619 7.4368674e-09 -1.4439576e-06 6.3765388e-06 -4.9102706e-06 -390.07619 0 1188800 -390.07619 -390.07619 -3.5922919e-09 -1.709687e-08 -6.6190449e-09 1.2939039e-08 -390.07619 0 1188900 -390.07619 -390.07619 -3.4503385e-09 -4.3723609e-09 -4.001652e-09 -1.9770026e-09 -390.07619 0 1188971 -390.07619 -390.07619 -4.248988e-10 1.1808655e-09 -6.4778685e-10 -1.8077751e-09 -390.07619 0 Loop time of 1.33812 on 1 procs for 984 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074005691 -390.076190092 -390.076190092 Force two-norm initial, final = 0.439284 3.09531e-12 Force max component initial, final = 0.402849 2.16156e-12 Final line search alpha, max atom move = 1 2.16156e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 81.35 Neigh | 0.075823 | 0.075823 | 0.075823 | 0.0 | 5.67 Comm | 0.027497 | 0.027497 | 0.027497 | 0.0 | 2.05 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.08 Other | | 0.145 | | | 10.83 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 106 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 : 1188971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188971 -390.08241 -390.08241 -267.76926 -166.44099 -111.76202 -525.10476 -390.08241 0 1189000 -390.0869 -390.0869 19.866572 32.496076 -9.3710814 36.474722 -390.0869 0 1189100 -390.08771 -390.08771 -5.4664525 -2.6020122 -1.1656804 -12.631665 -390.08771 0 1189200 -390.08775 -390.08775 -0.20541889 0.37229158 -1.6314926 0.64294435 -390.08775 0 1189300 -390.08776 -390.08776 0.7960513 0.55238943 1.005882 0.82988248 -390.08776 0 1189400 -390.08776 -390.08776 0.049048975 0.076563629 0.03590177 0.034681525 -390.08776 0 1189500 -390.08776 -390.08776 0.027968003 0.049819636 -0.022098957 0.056183331 -390.08776 0 1189600 -390.08776 -390.08776 0.031900972 0.035381716 0.031780721 0.028540478 -390.08776 0 1189700 -390.08776 -390.08776 -0.0097546902 -0.003422735 -0.014517112 -0.011324224 -390.08776 0 1189800 -390.08776 -390.08776 -0.0012713888 0.0021684782 -0.0022104711 -0.0037721733 -390.08776 0 1189900 -390.08776 -390.08776 1.3643701e-05 -6.4179404e-05 0.00015244282 -4.7332319e-05 -390.08776 0 1190000 -390.08776 -390.08776 4.5289738e-05 0.00032943839 0.00029732811 -0.00049089728 -390.08776 0 1190100 -390.08776 -390.08776 5.2471044e-07 -7.3928744e-07 1.4266142e-06 8.8680451e-07 -390.08776 0 1190200 -390.08776 -390.08776 -3.1250197e-08 -9.637364e-08 1.2996104e-08 -1.0373055e-08 -390.08776 0 1190253 -390.08776 -390.08776 3.7992731e-09 4.3103244e-09 3.0448183e-09 4.0426768e-09 -390.08776 0 Loop time of 2.18064 on 1 procs for 1282 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.082414672 -390.087756073 -390.087756073 Force two-norm initial, final = 0.687718 9.7139e-12 Force max component initial, final = 0.627631 5.14876e-12 Final line search alpha, max atom move = 1 5.14876e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7715 | 1.7715 | 1.7715 | 0.0 | 81.24 Neigh | 0.13785 | 0.13785 | 0.13785 | 0.0 | 6.32 Comm | 0.049403 | 0.049403 | 0.049403 | 0.0 | 2.27 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0014477 | 0.0014477 | 0.0014477 | 0.0 | 0.07 Other | | 0.2202 | | | 10.10 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190253 -390.10811 -390.10811 -345.96418 -223.90914 -137.68481 -676.29858 -390.10811 0 1190300 -390.11582 -390.11582 -39.236633 57.198197 -90.518791 -84.389305 -390.11582 0 1190400 -390.11632 -390.11632 6.5278456 6.8839415 5.9440251 6.7555703 -390.11632 0 1190500 -390.11635 -390.11635 -1.9286644 -2.7869524 -1.1906423 -1.8083986 -390.11635 0 1190600 -390.11635 -390.11635 -0.21156832 -0.87090299 0.28165841 -0.045460391 -390.11635 0 1190700 -390.11635 -390.11635 0.080049637 0.17431579 -0.12733075 0.19316387 -390.11635 0 1190800 -390.11635 -390.11635 0.012360461 0.026743719 0.0026008927 0.0077367719 -390.11635 0 1190900 -390.11635 -390.11635 0.003996411 0.0067074187 0.0036935727 0.0015882415 -390.11635 0 1191000 -390.11635 -390.11635 -0.00023714755 8.2515912e-05 -0.00046591152 -0.00032804705 -390.11635 0 1191011 -390.11635 -390.11635 -3.0665634e-06 0.00046000886 -0.00039685216 -7.2356396e-05 -390.11635 0 Loop time of 1.12696 on 1 procs for 758 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.108112073 -390.116352672 -390.116352672 Force two-norm initial, final = 0.887293 7.69424e-07 Force max component initial, final = 0.80778 5.49045e-07 Final line search alpha, max atom move = 1 5.49045e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97349 | 0.97349 | 0.97349 | 0.0 | 86.38 Neigh | 0.046328 | 0.046328 | 0.046328 | 0.0 | 4.11 Comm | 0.039505 | 0.039505 | 0.039505 | 0.0 | 3.51 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.08 Other | | 0.06661 | | | 5.91 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 94 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 : 1191011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191011 -390.15531 -390.15531 -372.16865 -237.81522 -143.00353 -735.68719 -390.15531 0 1191100 -390.16349 -390.16349 16.682601 9.2186795 6.063741 34.765381 -390.16349 0 1191200 -390.16353 -390.16353 -0.61847115 0.3680874 -1.0474962 -1.1760047 -390.16353 0 1191300 -390.16353 -390.16353 -0.90485697 -1.3488914 -0.23258789 -1.1330916 -390.16353 0 1191400 -390.16354 -390.16354 -2.0708004 -3.6629374 -1.5637029 -0.9857611 -390.16354 0 1191500 -390.16354 -390.16354 -0.44122217 -0.25200172 -0.76542393 -0.30624085 -390.16354 0 1191600 -390.16354 -390.16354 -0.084532372 -0.18366451 0.031424327 -0.10135694 -390.16354 0 1191700 -390.16354 -390.16354 -0.0077411203 -9.8555742e-05 -0.013965179 -0.0091596263 -390.16354 0 1191800 -390.16354 -390.16354 -2.2897391e-05 -3.0642734e-05 6.8996621e-05 -0.00010704606 -390.16354 0 1191812 -390.16354 -390.16354 -6.2151485e-05 -3.5123523e-05 0.00012262733 -0.00027395826 -390.16354 0 Loop time of 1.32657 on 1 procs for 801 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.155306723 -390.163536504 -390.163536504 Force two-norm initial, final = 0.961887 3.72045e-07 Force max component initial, final = 0.87798 3.26904e-07 Final line search alpha, max atom move = 1 3.26904e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1697 | 1.1697 | 1.1697 | 0.0 | 88.18 Neigh | 0.056852 | 0.056852 | 0.056852 | 0.0 | 4.29 Comm | 0.032778 | 0.032778 | 0.032778 | 0.0 | 2.47 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.06618 | | | 4.99 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 1191812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191812 -390.21709 -390.21709 -337.86737 -210.36099 -117.7938 -685.44732 -390.21709 0 1191900 -390.22306 -390.22306 -20.005945 17.231751 -44.66542 -32.584167 -390.22306 0 1192000 -390.22315 -390.22315 -0.62863275 -0.53496926 -0.36796887 -0.98296011 -390.22315 0 1192100 -390.22315 -390.22315 -0.3597525 -0.2661738 -0.46856805 -0.34451567 -390.22315 0 1192200 -390.22315 -390.22315 0.073540472 0.25304812 -0.036907082 0.0044803828 -390.22315 0 1192300 -390.22315 -390.22315 -0.0021613675 -0.004075256 0.0019000134 -0.0043088598 -390.22315 0 1192400 -390.22315 -390.22315 0.012252906 0.018032433 0.0095878772 0.0091384083 -390.22315 0 1192500 -390.22315 -390.22315 0.0026365095 -0.0031980301 0.0074474574 0.0036601012 -390.22315 0 1192600 -390.22315 -390.22315 0.00034619863 0.00024850982 0.00037121211 0.00041887397 -390.22315 0 1192621 -390.22315 -390.22315 -7.9660003e-05 -0.00010351275 -0.00018498503 4.9517771e-05 -390.22315 0 Loop time of 0.898231 on 1 procs for 809 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.21709075 -390.223147256 -390.223147256 Force two-norm initial, final = 0.890121 4.7832e-07 Force max component initial, final = 0.817405 2.20474e-07 Final line search alpha, max atom move = 1 2.20474e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7477 | 0.7477 | 0.7477 | 0.0 | 83.24 Neigh | 0.041207 | 0.041207 | 0.041207 | 0.0 | 4.59 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 4.05 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.09 Other | | 0.07198 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 1192621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192621 -390.28265 -390.28265 -268.25756 -154.85121 -76.301944 -573.61953 -390.28265 0 1192700 -390.28658 -390.28658 12.333384 0.12201207 37.564517 -0.68637625 -390.28658 0 1192800 -390.28661 -390.28661 -5.5133899 -5.6681978 -2.8848278 -7.9871442 -390.28661 0 1192900 -390.28661 -390.28661 -0.069771816 -0.80071758 0.45424697 0.13715516 -390.28661 0 1193000 -390.28661 -390.28661 0.058707574 0.070471279 0.097291992 0.0083594524 -390.28661 0 1193100 -390.28661 -390.28661 -0.0081592365 -0.0027419924 -0.013181875 -0.0085538421 -390.28661 0 1193200 -390.28661 -390.28661 -0.0014073073 0.0039059862 -0.0029641274 -0.0051637806 -390.28661 0 1193300 -390.28661 -390.28661 0.00074866266 0.0010342865 0.00038213152 0.00082956996 -390.28661 0 1193369 -390.28661 -390.28661 5.7403101e-07 -8.3091124e-05 9.0703387e-05 -5.8901707e-06 -390.28661 0 Loop time of 0.869367 on 1 procs for 748 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282654612 -390.286612505 -390.286612505 Force two-norm initial, final = 0.735756 1.47542e-07 Force max component initial, final = 0.683662 1.08058e-07 Final line search alpha, max atom move = 1 1.08058e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73831 | 0.73831 | 0.73831 | 0.0 | 84.93 Neigh | 0.019406 | 0.019406 | 0.019406 | 0.0 | 2.23 Comm | 0.019502 | 0.019502 | 0.019502 | 0.0 | 2.24 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.09 Other | | 0.09127 | | | 10.50 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 46 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 : 1193369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193369 -390.34509 -390.34509 -195.40457 -72.017162 -42.735685 -471.46088 -390.34509 0 1193400 -390.34766 -390.34766 -6.1467795 4.2821377 -38.389268 15.666791 -390.34766 0 1193500 -390.34787 -390.34787 -1.6867626 -4.9138391 3.8844222 -4.030871 -390.34787 0 1193600 -390.34788 -390.34788 0.29796268 -0.19237392 0.76788001 0.31838194 -390.34788 0 1193700 -390.34788 -390.34788 0.026718872 0.012433968 0.041141226 0.026581423 -390.34788 0 1193800 -390.34788 -390.34788 0.0022009144 0.0015535947 0.001063014 0.0039861346 -390.34788 0 1193900 -390.34788 -390.34788 -0.00038944842 -0.0019764648 -0.0018815337 0.0026896533 -390.34788 0 1193962 -390.34788 -390.34788 -0.00020649844 -0.00034113419 -9.9985066e-05 -0.00017837605 -390.34788 0 Loop time of 0.735687 on 1 procs for 593 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345090495 -390.34787673 -390.34787673 Force two-norm initial, final = 0.590434 4.76518e-07 Force max component initial, final = 0.561681 4.06285e-07 Final line search alpha, max atom move = 1 4.06285e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64378 | 0.64378 | 0.64378 | 0.0 | 87.51 Neigh | 0.028989 | 0.028989 | 0.028989 | 0.0 | 3.94 Comm | 0.016277 | 0.016277 | 0.016277 | 0.0 | 2.21 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.04593 | | | 6.24 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 70 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 : 1193962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193962 -390.40227 -390.40227 -156.48912 20.405225 -37.55307 -452.31952 -390.40227 0 1194000 -390.4052 -390.4052 -11.244576 0.68630365 -2.066016 -32.354016 -390.4052 0 1194100 -390.40538 -390.40538 -1.4884439 -2.5647574 1.4511007 -3.351675 -390.40538 0 1194200 -390.4054 -390.4054 -0.8891538 -0.29632889 -1.3241453 -1.0469872 -390.4054 0 1194300 -390.4054 -390.4054 -0.61560157 -0.84075139 -0.051147924 -0.95490541 -390.4054 0 1194400 -390.4054 -390.4054 0.024986458 0.015362467 -0.039593983 0.09919089 -390.4054 0 1194500 -390.4054 -390.4054 0.039405541 -0.13247281 0.13157214 0.11911729 -390.4054 0 1194600 -390.4054 -390.4054 0.013131681 0.016339178 0.011939799 0.011116065 -390.4054 0 1194700 -390.4054 -390.4054 9.4763459e-05 -0.00066683042 0.00095301531 -1.8945195e-06 -390.4054 0 1194800 -390.4054 -390.4054 5.0670395e-07 -2.7914006e-06 -3.9941508e-06 8.3056632e-06 -390.4054 0 1194900 -390.4054 -390.4054 2.1647746e-09 1.0551547e-09 2.7441961e-10 5.1647496e-09 -390.4054 0 1194972 -390.4054 -390.4054 1.1776143e-09 9.2164386e-12 1.3891865e-09 2.13444e-09 -390.4054 0 Loop time of 1.28853 on 1 procs for 1010 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402272714 -390.405397925 -390.405397925 Force two-norm initial, final = 0.561796 4.27221e-12 Force max component initial, final = 0.538722 2.54254e-12 Final line search alpha, max atom move = 1 2.54254e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 85.38 Neigh | 0.036923 | 0.036923 | 0.036923 | 0.0 | 2.87 Comm | 0.043388 | 0.043388 | 0.043388 | 0.0 | 3.37 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.08 Other | | 0.1069 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 100 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 : 1194972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194972 -390.46005 -390.46005 -218.74668 -24.287542 -59.496769 -572.45574 -390.46005 0 1195000 -390.46509 -390.46509 -123.10425 -70.315553 -144.03397 -154.96324 -390.46509 0 1195100 -390.46567 -390.46567 -11.143262 -23.816151 -3.6498728 -5.963762 -390.46567 0 1195200 -390.46572 -390.46572 0.20613275 0.019361841 0.32894862 0.27008779 -390.46572 0 1195300 -390.46572 -390.46572 0.18818133 0.29660392 0.4305203 -0.16258024 -390.46572 0 1195400 -390.46572 -390.46572 -0.042145735 -0.068777 0.07532252 -0.13298272 -390.46572 0 1195500 -390.46572 -390.46572 -0.0032887117 -0.0060352205 -0.0017476457 -0.0020832689 -390.46572 0 1195600 -390.46572 -390.46572 -0.0014241175 -0.0056222768 0.0050765834 -0.0037266592 -390.46572 0 1195700 -390.46572 -390.46572 -5.3404955e-05 -0.0011808753 0.0012917269 -0.00027106651 -390.46572 0 1195800 -390.46572 -390.46572 -5.9717084e-07 -5.9144928e-07 -5.4641543e-07 -6.5364781e-07 -390.46572 0 1195900 -390.46572 -390.46572 -4.075381e-10 7.4317797e-09 -7.4735322e-09 -1.1808618e-09 -390.46572 0 1195964 -390.46572 -390.46572 1.1295761e-09 -1.9585913e-10 2.3509145e-09 1.233673e-09 -390.46572 0 Loop time of 1.26757 on 1 procs for 992 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460053811 -390.465722442 -390.465722442 Force two-norm initial, final = 0.712726 3.3748e-12 Force max component initial, final = 0.681614 2.79788e-12 Final line search alpha, max atom move = 1 2.79788e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 84.30 Neigh | 0.050708 | 0.050708 | 0.050708 | 0.0 | 4.00 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 2.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.08 Other | | 0.1194 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 112 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 : 1195964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195964 -390.5257 -390.5257 -240.52111 -82.2575 -58.639813 -580.66602 -390.5257 0 1196000 -390.5309 -390.5309 -20.716301 -19.99522 47.806067 -89.959749 -390.5309 0 1196100 -390.53136 -390.53136 4.1959071 4.4007305 3.9630682 4.2239227 -390.53136 0 1196200 -390.53136 -390.53136 -0.83922243 -1.2181955 -0.65178514 -0.64768663 -390.53136 0 1196300 -390.53136 -390.53136 -0.35039298 0.010195622 -0.66532883 -0.39604574 -390.53136 0 1196400 -390.53136 -390.53136 0.08405094 0.3556156 -0.45536148 0.3518987 -390.53136 0 1196500 -390.53136 -390.53136 0.14848507 0.49579343 0.24681757 -0.2971558 -390.53136 0 1196600 -390.53136 -390.53136 0.022875789 0.018746037 0.019375673 0.030505656 -390.53136 0 1196700 -390.53136 -390.53136 2.7741095e-05 3.3922477e-05 -0.00016930753 0.00021860834 -390.53136 0 1196800 -390.53136 -390.53136 9.1519944e-07 3.5702495e-07 1.4390335e-06 9.4953983e-07 -390.53136 0 1196862 -390.53136 -390.53136 8.4574092e-10 3.0045238e-09 4.2686834e-09 -4.7359845e-09 -390.53136 0 Loop time of 1.14315 on 1 procs for 898 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525696726 -390.531361361 -390.531361361 Force two-norm initial, final = 0.728402 4.32306e-11 Force max component initial, final = 0.691095 8.88458e-12 Final line search alpha, max atom move = 1 8.88458e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96905 | 0.96905 | 0.96905 | 0.0 | 84.77 Neigh | 0.037056 | 0.037056 | 0.037056 | 0.0 | 3.24 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 2.13 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.08 Other | | 0.1116 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 86 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 : 1196862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196862 -390.59277 -390.59277 -269.67873 -125.89737 -88.220963 -594.91786 -390.59277 0 1196900 -390.59836 -390.59836 5.4131981 11.145488 5.6131114 -0.51900555 -390.59836 0 1197000 -390.5988 -390.5988 2.8459409 -0.37231384 5.6310747 3.2790619 -390.5988 0 1197100 -390.59881 -390.59881 0.21635681 0.1725778 0.29134329 0.18514934 -390.59881 0 1197200 -390.59881 -390.59881 0.10916968 0.062916015 0.05189142 0.2127016 -390.59881 0 1197300 -390.59881 -390.59881 -0.010736853 -0.050853382 0.065586289 -0.046943468 -390.59881 0 1197400 -390.59881 -390.59881 -0.041826416 -0.063648985 0.021641502 -0.083471764 -390.59881 0 1197500 -390.59881 -390.59881 -0.0015246231 0.0045098879 -0.0076299708 -0.0014537865 -390.59881 0 1197600 -390.59881 -390.59881 0.00065507189 0.00066835406 0.00064011672 0.00065674488 -390.59881 0 1197700 -390.59881 -390.59881 5.306929e-06 6.6808364e-06 4.6109664e-06 4.6289842e-06 -390.59881 0 1197800 -390.59881 -390.59881 -8.4688144e-09 -2.3653761e-08 2.1625411e-08 -2.3378094e-08 -390.59881 0 1197861 -390.59881 -390.59881 3.3977822e-09 5.5867329e-09 2.2919628e-09 2.3146511e-09 -390.59881 0 Loop time of 1.23091 on 1 procs for 999 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592770718 -390.598811649 -390.598811649 Force two-norm initial, final = 0.757239 8.27145e-12 Force max component initial, final = 0.707746 6.6422e-12 Final line search alpha, max atom move = 1 6.6422e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 85.22 Neigh | 0.029245 | 0.029245 | 0.029245 | 0.0 | 2.38 Comm | 0.057277 | 0.057277 | 0.057277 | 0.0 | 4.65 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.08 Other | | 0.0941 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 72 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 : 1197861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197861 -390.65666 -390.65666 -244.0682 -126.63328 -82.904127 -522.66718 -390.65666 0 1197900 -390.66038 -390.66038 -7.2169384 -22.254237 5.8262195 -5.2227982 -390.66038 0 1198000 -390.6606 -390.6606 1.4204372 0.64859567 0.30538824 3.3073278 -390.6606 0 1198100 -390.66061 -390.66061 -1.1944271 -0.39698245 -1.8412787 -1.3450202 -390.66061 0 1198200 -390.66061 -390.66061 -0.75113078 -0.55303749 -0.89230869 -0.80804615 -390.66061 0 1198300 -390.66061 -390.66061 0.036424492 0.031560693 0.045656946 0.032055837 -390.66061 0 1198400 -390.66061 -390.66061 0.015955451 0.0076591448 0.019029815 0.021177394 -390.66061 0 1198500 -390.66061 -390.66061 0.023231074 0.034002359 0.019987499 0.015703365 -390.66061 0 1198600 -390.66061 -390.66061 0.0074409012 0.0049924286 0.010102035 0.0072282397 -390.66061 0 1198700 -390.66061 -390.66061 -0.00010868752 -5.2605669e-05 -0.00018714845 -8.6308426e-05 -390.66061 0 1198800 -390.66061 -390.66061 8.762877e-06 6.9121119e-06 9.1309854e-06 1.0245533e-05 -390.66061 0 1198900 -390.66061 -390.66061 3.0608438e-06 1.7336167e-06 1.787761e-08 7.4310372e-06 -390.66061 0 1199000 -390.66061 -390.66061 -1.20966e-07 -1.2334409e-07 -1.3101897e-07 -1.0853493e-07 -390.66061 0 1199082 -390.66061 -390.66061 -3.4437707e-09 -5.1063429e-09 -2.4344709e-09 -2.7904984e-09 -390.66061 0 Loop time of 1.43691 on 1 procs for 1221 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.656660584 -390.660611445 -390.660611445 Force two-norm initial, final = 0.668047 8.638e-12 Force max component initial, final = 0.621488 6.06879e-12 Final line search alpha, max atom move = 1 6.06879e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 87.45 Neigh | 0.031849 | 0.031849 | 0.031849 | 0.0 | 2.22 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 2.49 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.10 Other | | 0.1111 | | | 7.73 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 66 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 : 1199082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199082 -390.70386 -390.70386 -170.51261 -118.24277 -34.186372 -359.10869 -390.70386 0 1199100 -390.70509 -390.70509 15.749255 23.360993 10.222632 13.66414 -390.70509 0 1199200 -390.70533 -390.70533 -3.2654185 -5.1921232 2.2885688 -6.8927011 -390.70533 0 1199300 -390.70535 -390.70535 -1.1349043 -1.057715 -1.5270566 -0.81994142 -390.70535 0 1199400 -390.70535 -390.70535 -0.61721527 -0.92335036 -0.1227382 -0.80555724 -390.70535 0 1199500 -390.70535 -390.70535 0.2316962 0.085732833 0.47587865 0.13347711 -390.70535 0 1199600 -390.70535 -390.70535 0.24673707 0.19076514 0.067660215 0.48178586 -390.70535 0 1199700 -390.70535 -390.70535 0.13962039 -0.030189442 0.24450453 0.20454607 -390.70535 0 1199800 -390.70535 -390.70535 -0.0010242329 -0.0037658185 0.00040884021 0.00028427957 -390.70535 0 1199900 -390.70535 -390.70535 -0.00083860124 -0.00086602466 -0.00097883295 -0.0006709461 -390.70535 0 1200000 -390.70535 -390.70535 -2.6596856e-06 -4.2128524e-06 -7.1873582e-06 3.4211539e-06 -390.70535 0 1200100 -390.70535 -390.70535 -1.4118673e-07 -3.8305307e-07 -4.4261513e-07 4.0210802e-07 -390.70535 0 1200200 -390.70535 -390.70535 -2.2267522e-08 -1.8317662e-08 -1.5810465e-08 -3.2674438e-08 -390.70535 0 1200212 -390.70535 -390.70535 -2.025058e-08 1.4264764e-07 -1.3527052e-07 -6.8128859e-08 -390.70535 0 Loop time of 1.51386 on 1 procs for 1130 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.703857841 -390.705347605 -390.705347605 Force two-norm initial, final = 0.462772 2.49618e-10 Force max component initial, final = 0.426843 1.69509e-10 Final line search alpha, max atom move = 1 1.69509e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 79.76 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 6.85 Comm | 0.057888 | 0.057888 | 0.057888 | 0.0 | 3.82 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.09 Other | | 0.1432 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 222 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200212 -390.72714 -390.72714 -97.133893 -113.85475 10.933451 -188.48038 -390.72714 0 1200300 -390.72745 -390.72745 0.46554583 -0.73167107 1.4013156 0.72699294 -390.72745 0 1200400 -390.72745 -390.72745 -0.30891431 0.32794337 -0.72800737 -0.52667894 -390.72745 0 1200500 -390.72745 -390.72745 -0.14725806 -0.28419253 -0.049382278 -0.10819936 -390.72745 0 1200600 -390.72745 -390.72745 -0.007357148 -0.0073680883 -0.0030772031 -0.011626153 -390.72745 0 1200700 -390.72745 -390.72745 -0.00050993064 -0.00063233969 0.0064349981 -0.0073324503 -390.72745 0 1200800 -390.72745 -390.72745 8.5527789e-05 -9.7132847e-05 0.00050733231 -0.0001536161 -390.72745 0 1200900 -390.72745 -390.72745 -3.7608449e-07 -4.3069322e-07 -2.3756321e-07 -4.5999703e-07 -390.72745 0 1201000 -390.72745 -390.72745 -1.7829986e-11 4.750282e-09 -3.3771857e-08 2.8968085e-08 -390.72745 0 1201100 -390.72745 -390.72745 3.5347758e-09 6.0754972e-09 -3.37037e-09 7.8992002e-09 -390.72745 0 1201155 -390.72745 -390.72745 1.4726584e-10 1.2408756e-09 -1.892153e-10 -6.0986277e-10 -390.72745 0 Loop time of 1.2584 on 1 procs for 943 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.727135102 -390.72745383 -390.72745383 Force two-norm initial, final = 0.265715 3.05717e-12 Force max component initial, final = 0.223977 1.47449e-12 Final line search alpha, max atom move = 1 1.47449e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 85.67 Neigh | 0.018746 | 0.018746 | 0.018746 | 0.0 | 1.49 Comm | 0.029712 | 0.029712 | 0.029712 | 0.0 | 2.36 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.10 Other | | 0.1305 | | | 10.37 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 34 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 : 1201155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201155 -390.72673 -390.72673 -2.5591805 -46.306196 46.29188 -7.6632254 -390.72673 0 1201200 -390.72674 -390.72674 -0.00029809473 -0.069308791 0.45785645 -0.38944195 -390.72674 0 1201298 -390.72674 -390.72674 -0.0081528079 -0.029129987 -0.03540737 0.040078933 -390.72674 0 Loop time of 0.148689 on 1 procs for 143 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.726730972 -390.726738339 -390.726738339 Force two-norm initial, final = 0.0786744 7.36552e-05 Force max component initial, final = 0.0550201 4.76213e-05 Final line search alpha, max atom move = 1 4.76213e-05 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12925 | 0.12925 | 0.12925 | 0.0 | 86.93 Neigh | 0.0021584 | 0.0021584 | 0.0021584 | 0.0 | 1.45 Comm | 0.0039804 | 0.0039804 | 0.0039804 | 0.0 | 2.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.10 Other | | 0.01312 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1201298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201298 -390.7048 -390.7048 83.45523 19.716397 72.959643 157.68965 -390.7048 0 1201300 -390.70482 -390.70482 -11.318849 -0.1751615 -7.8527349 -25.92865 -390.70482 0 1201400 -390.70506 -390.70506 -2.3155101 -0.33409968 -3.0778395 -3.5345912 -390.70506 0 1201500 -390.70506 -390.70506 0.1383153 -0.3056471 0.90711878 -0.18652578 -390.70506 0 1201600 -390.70506 -390.70506 0.10557154 0.19433232 0.030610525 0.091771763 -390.70506 0 1201700 -390.70506 -390.70506 -0.0077160731 -0.0066446375 -0.007381445 -0.0091221369 -390.70506 0 1201800 -390.70506 -390.70506 3.9552838e-07 3.6856431e-06 -1.8627612e-06 -6.3629671e-07 -390.70506 0 1201900 -390.70506 -390.70506 7.051456e-08 9.5548891e-08 5.7178707e-08 5.8816082e-08 -390.70506 0 1202000 -390.70506 -390.70506 8.9669715e-10 -6.369718e-11 -5.8797703e-10 3.3417657e-09 -390.70506 0 1202081 -390.70506 -390.70506 -7.7823031e-09 -6.5763298e-09 -7.6387379e-09 -9.1318416e-09 -390.70506 0 Loop time of 1.04251 on 1 procs for 783 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.704803885 -390.705061166 -390.705061166 Force two-norm initial, final = 0.21279 1.63561e-11 Force max component initial, final = 0.187363 1.08498e-11 Final line search alpha, max atom move = 1 1.08498e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88241 | 0.88241 | 0.88241 | 0.0 | 84.64 Neigh | 0.02287 | 0.02287 | 0.02287 | 0.0 | 2.19 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 2.38 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.1113 | | | 10.68 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: 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 = 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 : 1202081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202081 -390.66659 -390.66659 140.77194 45.289308 78.87662 298.1499 -390.66659 0 1202100 -390.66728 -390.66728 6.5270857 4.9789534 5.0689933 9.5333102 -390.66728 0 1202200 -390.66744 -390.66744 0.30807489 0.62638189 0.26525043 0.032592364 -390.66744 0 1202300 -390.66745 -390.66745 1.9429267 2.5380101 1.2629801 2.0277901 -390.66745 0 1202400 -390.66745 -390.66745 -0.0012068368 -0.021027064 0.057276566 -0.039870013 -390.66745 0 1202500 -390.66745 -390.66745 -0.017155783 0.0087537756 -0.0078866324 -0.052334492 -390.66745 0 1202600 -390.66745 -390.66745 4.2572641e-05 8.2348993e-05 2.9626809e-05 1.5742121e-05 -390.66745 0 1202700 -390.66745 -390.66745 1.7711413e-05 1.4930493e-05 2.4227986e-05 1.3975759e-05 -390.66745 0 1202800 -390.66745 -390.66745 2.0164491e-07 1.7547395e-07 1.9040388e-07 2.3905689e-07 -390.66745 0 1202821 -390.66745 -390.66745 -5.6989727e-09 1.4309612e-07 -3.0792161e-07 1.4772857e-07 -390.66745 0 Loop time of 1.02441 on 1 procs for 740 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.666585822 -390.667447557 -390.667447557 Force two-norm initial, final = 0.378787 4.63453e-10 Force max component initial, final = 0.354291 3.6599e-10 Final line search alpha, max atom move = 1 3.6599e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84564 | 0.84564 | 0.84564 | 0.0 | 82.55 Neigh | 0.07175 | 0.07175 | 0.07175 | 0.0 | 7.00 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 1.97 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.08 Other | | 0.08592 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 73 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 : 1202821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202821 -390.62286 -390.62286 189.66792 77.404648 71.841276 419.75783 -390.62286 0 1202900 -390.62464 -390.62464 -4.2534797 3.9138201 -13.875333 -2.7989261 -390.62464 0 1203000 -390.62475 -390.62475 -0.33419169 4.3610023 -1.5634523 -3.8001251 -390.62475 0 1203100 -390.62475 -390.62475 -0.065048667 -0.034670504 -0.0076214778 -0.15285402 -390.62475 0 1203200 -390.62476 -390.62476 0.22208343 0.34927402 0.089716901 0.22725937 -390.62476 0 1203300 -390.62476 -390.62476 0.00029650491 0.0013585072 -0.0008211314 0.00035213888 -390.62476 0 1203400 -390.62476 -390.62476 1.0513731e-05 3.7319632e-06 1.6677094e-05 1.1132136e-05 -390.62476 0 1203500 -390.62476 -390.62476 1.2146137e-08 1.5977857e-08 1.358365e-08 6.8769042e-09 -390.62476 0 1203600 -390.62476 -390.62476 -2.919131e-09 3.9996236e-09 1.0610621e-08 -2.3367638e-08 -390.62476 0 1203691 -390.62476 -390.62476 -1.8042428e-09 -2.0838005e-09 -1.9169353e-09 -1.4119925e-09 -390.62476 0 Loop time of 1.16442 on 1 procs for 870 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.62285634 -390.624755014 -390.624755014 Force two-norm initial, final = 0.526744 3.97302e-12 Force max component initial, final = 0.498888 2.47726e-12 Final line search alpha, max atom move = 1 2.47726e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 88.67 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 3.59 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.07 Other | | 0.06668 | | | 5.73 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1203691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203691 -390.58726 -390.58726 199.70985 99.638748 57.90385 441.58695 -390.58726 0 1203700 -390.58868 -390.58868 -29.735091 -4.674186 20.44874 -104.97983 -390.58868 0 1203800 -390.58946 -390.58946 -1.0999403 -1.4914293 -0.64901031 -1.1593814 -390.58946 0 1203900 -390.58947 -390.58947 -0.64259114 -1.470436 -0.73754507 0.28020761 -390.58947 0 1204000 -390.58947 -390.58947 -0.35251242 -0.45627785 -0.1991218 -0.40213762 -390.58947 0 1204100 -390.58947 -390.58947 -0.0015914032 0.022717446 0.022168323 -0.049659979 -390.58947 0 1204200 -390.58947 -390.58947 -0.0015486357 -0.010742387 0.0017389249 0.0043575546 -390.58947 0 1204300 -390.58947 -390.58947 0.00035999871 -0.0033192814 0.0021599064 0.0022393711 -390.58947 0 1204400 -390.58947 -390.58947 0.0018382481 0.0088127461 0.0012513906 -0.0045493923 -390.58947 0 1204500 -390.58947 -390.58947 -2.6917794e-06 7.4837822e-06 6.9313494e-06 -2.249047e-05 -390.58947 0 1204600 -390.58947 -390.58947 9.7111254e-06 8.8690132e-06 9.9001473e-06 1.0364216e-05 -390.58947 0 1204700 -390.58947 -390.58947 -3.5956271e-09 2.5382606e-09 -8.3971768e-09 -4.9279652e-09 -390.58947 0 1204800 -390.58947 -390.58947 -5.6308837e-09 -9.6646993e-09 8.7193936e-09 -1.5947345e-08 -390.58947 0 1204900 -390.58947 -390.58947 -2.4587888e-09 -1.9481108e-09 -4.8058745e-09 -6.2238113e-10 -390.58947 0 1204910 -390.58947 -390.58947 2.5780798e-09 5.4337444e-09 2.5773399e-09 -2.7684502e-10 -390.58947 0 Loop time of 2.25876 on 1 procs for 1219 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.587259903 -390.589467286 -390.589467286 Force two-norm initial, final = 0.556213 7.27631e-12 Force max component initial, final = 0.524977 6.46136e-12 Final line search alpha, max atom move = 1 6.46136e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9613 | 1.9613 | 1.9613 | 0.0 | 86.83 Neigh | 0.058901 | 0.058901 | 0.058901 | 0.0 | 2.61 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 2.02 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.06 Other | | 0.1912 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 68 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 : 1204910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204910 -390.56173 -390.56173 51.797875 -68.01737 54.478127 168.93287 -390.56173 0 1205000 -390.56192 -390.56192 0.80345926 -0.27772971 1.0907458 1.5973616 -390.56192 0 1205100 -390.56192 -390.56192 0.27919474 -0.5804475 0.20847499 1.2095567 -390.56192 0 1205200 -390.56192 -390.56192 0.36991771 0.44568736 -0.10055232 0.76461809 -390.56192 0 1205300 -390.56192 -390.56192 -0.44680947 -0.77382584 -0.63815117 0.07154861 -390.56192 0 1205400 -390.56192 -390.56192 0.043722215 0.037938118 0.035030048 0.058198479 -390.56192 0 1205500 -390.56192 -390.56192 0.0043690339 0.0022220198 0.0031993932 0.0076856886 -390.56192 0 1205545 -390.56192 -390.56192 0.00024761277 0.00028873933 0.00026905678 0.00018504221 -390.56192 0 Loop time of 0.753774 on 1 procs for 635 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.561729303 -390.561922852 -390.561922852 Force two-norm initial, final = 0.22833 5.82391e-07 Force max component initial, final = 0.200896 3.43438e-07 Final line search alpha, max atom move = 1 3.43438e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66246 | 0.66246 | 0.66246 | 0.0 | 87.89 Neigh | 0.018163 | 0.018163 | 0.018163 | 0.0 | 2.41 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.38 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.0544 | | | 7.22 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1205545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205545 -390.53504 -390.53504 -60.680662 -212.09281 56.012815 -25.961989 -390.53504 0 1205600 -390.53517 -390.53517 0.0069647283 -0.51064011 0.0065068967 0.5250274 -390.53517 0 1205700 -390.53517 -390.53517 0.047601663 0.24454388 -0.084727489 -0.017011401 -390.53517 0 1205800 -390.53517 -390.53517 0.34757881 0.15997102 0.33638337 0.54638205 -390.53517 0 1205900 -390.53517 -390.53517 0.016468821 0.0082883197 0.031545162 0.0095729809 -390.53517 0 1206000 -390.53517 -390.53517 0.023743125 -0.032323076 0.065576346 0.037976105 -390.53517 0 1206097 -390.53517 -390.53517 0.044044609 0.037556665 0.041603757 0.052973404 -390.53517 0 Loop time of 0.583425 on 1 procs for 552 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535043363 -390.535170924 -390.535170924 Force two-norm initial, final = 0.265065 9.70177e-05 Force max component initial, final = 0.252238 6.29928e-05 Final line search alpha, max atom move = 1 6.29928e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 87.05 Neigh | 0.0096581 | 0.0096581 | 0.0096581 | 0.0 | 1.66 Comm | 0.015212 | 0.015212 | 0.015212 | 0.0 | 2.61 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.04999 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1206097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206097 -390.50853 -390.50853 -70.424571 -209.05744 43.704645 -45.920919 -390.50853 0 1206100 -390.50857 -390.50857 7.5312144 30.892573 -10.829292 2.5303616 -390.50857 0 1206200 -390.50868 -390.50868 -2.4027401 -2.867714 -1.8737333 -2.4667729 -390.50868 0 1206300 -390.50868 -390.50868 0.00016085474 0.094198144 -0.017092147 -0.076623432 -390.50868 0 1206400 -390.50868 -390.50868 -0.076308805 -0.053523016 -0.17530673 -9.6664677e-05 -390.50868 0 1206500 -390.50868 -390.50868 -0.002883731 -0.0017909922 -0.0044269138 -0.002433287 -390.50868 0 1206600 -390.50868 -390.50868 0.0001546195 -0.00020539702 0.00031478194 0.00035447357 -390.50868 0 1206700 -390.50868 -390.50868 3.1114035e-06 -1.970025e-06 7.7151202e-06 3.5891153e-06 -390.50868 0 1206800 -390.50868 -390.50868 -8.8187344e-09 -2.9574638e-08 9.4143223e-09 -6.2958872e-09 -390.50868 0 1206861 -390.50868 -390.50868 1.1573009e-08 7.8895624e-10 1.6846517e-08 1.7083554e-08 -390.50868 0 Loop time of 0.832983 on 1 procs for 764 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508531275 -390.508677026 -390.508677026 Force two-norm initial, final = 0.262623 3.04514e-11 Force max component initial, final = 0.248608 2.03131e-11 Final line search alpha, max atom move = 1 2.03131e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72751 | 0.72751 | 0.72751 | 0.0 | 87.34 Neigh | 0.017088 | 0.017088 | 0.017088 | 0.0 | 2.05 Comm | 0.020508 | 0.020508 | 0.020508 | 0.0 | 2.46 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.0668 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1206861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206861 -390.48389 -390.48389 -15.284186 -96.461126 24.607493 26.001075 -390.48389 0 1206900 -390.48391 -390.48391 0.97572009 -0.052704389 1.959693 1.0201716 -390.48391 0 1207000 -390.48391 -390.48391 0.25781187 0.051742361 0.078615566 0.64307769 -390.48391 0 1207100 -390.48391 -390.48391 0.20355452 0.26874171 0.31332384 0.02859801 -390.48391 0 1207200 -390.48391 -390.48391 0.079038327 0.13983174 0.058883522 0.038399721 -390.48391 0 1207300 -390.48391 -390.48391 0.022725746 0.038031034 0.010438579 0.019707626 -390.48391 0 1207400 -390.48391 -390.48391 0.011131082 0.010112058 0.021774537 0.0015066511 -390.48391 0 1207449 -390.48391 -390.48391 -0.0093229044 0.0011451772 -0.02168011 -0.0074337801 -390.48391 0 Loop time of 0.585603 on 1 procs for 588 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483889862 -390.483908846 -390.483908846 Force two-norm initial, final = 0.122894 2.78947e-05 Force max component initial, final = 0.1147 2.57772e-05 Final line search alpha, max atom move = 1 2.57772e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51587 | 0.51587 | 0.51587 | 0.0 | 88.09 Neigh | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.30 Comm | 0.015618 | 0.015618 | 0.015618 | 0.0 | 2.67 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.12 Other | | 0.05157 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1207449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207449 -390.46258 -390.46258 68.326173 67.170675 3.3158778 134.49197 -390.46258 0 1207500 -390.46271 -390.46271 16.977718 18.499496 17.984128 14.449529 -390.46271 0 1207600 -390.46272 -390.46272 -0.28808849 -0.48804965 -0.12157931 -0.25463651 -390.46272 0 1207700 -390.46272 -390.46272 -0.0056688797 -0.06256096 0.027411762 0.018142559 -390.46272 0 1207800 -390.46272 -390.46272 -0.0013738744 -0.0023732398 -0.0002059508 -0.0015424326 -390.46272 0 1207900 -390.46272 -390.46272 -2.925792e-06 -2.5848487e-06 -2.9177046e-06 -3.2748226e-06 -390.46272 0 1208000 -390.46272 -390.46272 -4.886997e-08 -2.7297458e-08 -5.3724114e-08 -6.5588336e-08 -390.46272 0 1208033 -390.46272 -390.46272 -6.7363366e-10 -2.7921429e-09 -2.9315839e-09 3.7028258e-09 -390.46272 0 Loop time of 0.599989 on 1 procs for 584 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 = -390.462581148 -390.462715804 -390.462715804 Force two-norm initial, final = 0.181203 7.57745e-12 Force max component initial, final = 0.159918 4.40282e-12 Final line search alpha, max atom move = 1 4.40282e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51144 | 0.51144 | 0.51144 | 0.0 | 85.24 Neigh | 0.019646 | 0.019646 | 0.019646 | 0.0 | 3.27 Comm | 0.016703 | 0.016703 | 0.016703 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.15 Other | | 0.05119 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 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 : 1208033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208033 -390.44666 -390.44666 132.84415 200.56137 -16.804948 214.77602 -390.44666 0 1208100 -390.44711 -390.44711 0.80604166 0.055028385 0.86432035 1.4987762 -390.44711 0 1208200 -390.44713 -390.44713 -0.20257289 0.036656593 -0.28136622 -0.36300904 -390.44713 0 1208300 -390.44713 -390.44713 -0.28247624 -0.042269808 -0.83676902 0.031610113 -390.44713 0 1208400 -390.44713 -390.44713 0.041555695 0.083975708 0.059607259 -0.018915882 -390.44713 0 1208500 -390.44713 -390.44713 0.015837957 0.016533692 0.015090434 0.015889744 -390.44713 0 1208600 -390.44713 -390.44713 0.00060346566 0.00023060473 0.0051155418 -0.0035357496 -390.44713 0 1208700 -390.44713 -390.44713 0.0055492286 0.0087817318 0.0022231055 0.0056428486 -390.44713 0 1208763 -390.44713 -390.44713 0.00013954807 0.00025541645 -0.00012323056 0.00028645831 -390.44713 0 Loop time of 0.890374 on 1 procs for 730 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446664205 -390.447125387 -390.447125387 Force two-norm initial, final = 0.354317 7.89926e-07 Force max component initial, final = 0.255404 3.4066e-07 Final line search alpha, max atom move = 1 3.4066e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75109 | 0.75109 | 0.75109 | 0.0 | 84.36 Neigh | 0.020218 | 0.020218 | 0.020218 | 0.0 | 2.27 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 3.97 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.09 Other | | 0.08275 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 42 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 : 1208763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208763 -390.43815 -390.43815 131.872 226.85369 -29.468746 198.23105 -390.43815 0 1208800 -390.43854 -390.43854 0.81291229 11.88121 -11.780323 2.3378496 -390.43854 0 1208900 -390.43859 -390.43859 0.32727386 0.19259947 0.67122759 0.11799453 -390.43859 0 1209000 -390.43859 -390.43859 -0.14923609 -0.098251364 -0.17791189 -0.171545 -390.43859 0 1209100 -390.43859 -390.43859 0.06491064 0.020274963 0.1357407 0.038716254 -390.43859 0 1209200 -390.43859 -390.43859 0.00051489493 0.0033305809 -0.0024190275 0.00063313137 -390.43859 0 1209300 -390.43859 -390.43859 0.00013011216 0.00014278936 8.7181217e-05 0.00016036592 -390.43859 0 1209400 -390.43859 -390.43859 8.013685e-07 3.9718039e-06 -8.6241996e-07 -7.0527845e-07 -390.43859 0 1209500 -390.43859 -390.43859 6.1087158e-09 3.4806374e-08 -1.339577e-08 -3.084457e-09 -390.43859 0 1209600 -390.43859 -390.43859 1.0160863e-10 -1.6944936e-09 -1.3103811e-08 1.5103131e-08 -390.43859 0 1209700 -390.43859 -390.43859 4.5450291e-09 3.709897e-09 4.6781773e-09 5.2470131e-09 -390.43859 0 1209702 -390.43859 -390.43859 -1.4667199e-09 -3.2252763e-10 -1.3892924e-09 -2.6883397e-09 -390.43859 0 Loop time of 1.00737 on 1 procs for 939 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438145702 -390.438587573 -390.438587573 Force two-norm initial, final = 0.363233 4.10284e-12 Force max component initial, final = 0.269819 3.19768e-12 Final line search alpha, max atom move = 1 3.19768e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88179 | 0.88179 | 0.88179 | 0.0 | 87.53 Neigh | 0.010601 | 0.010601 | 0.010601 | 0.0 | 1.05 Comm | 0.024514 | 0.024514 | 0.024514 | 0.0 | 2.43 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.09 Other | | 0.08933 | | | 8.87 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1209702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209702 -390.43804 -390.43804 34.58566 106.47033 -24.5769 21.863547 -390.43804 0 1209800 -390.43806 -390.43806 0.14051399 -0.089815867 0.16286978 0.34848805 -390.43806 0 1209900 -390.43806 -390.43806 0.0069502718 0.012640396 -0.0039320522 0.012142471 -390.43806 0 1210000 -390.43806 -390.43806 -0.00010909465 8.7222465e-05 0.0017066423 -0.0021211487 -390.43806 0 1210100 -390.43806 -390.43806 -5.9430997e-05 -0.00025858793 0.00016717425 -8.6879317e-05 -390.43806 0 1210200 -390.43806 -390.43806 -5.2769466e-09 -1.726311e-08 3.1533232e-08 -3.0100962e-08 -390.43806 0 1210300 -390.43806 -390.43806 -1.5466056e-09 -1.7839754e-10 -2.473157e-09 -1.9882621e-09 -390.43806 0 1210354 -390.43806 -390.43806 -1.1514475e-09 -1.3410224e-09 -1.7635577e-09 -3.497624e-10 -390.43806 0 Loop time of 1.27449 on 1 procs for 652 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438043529 -390.438059324 -390.438059324 Force two-norm initial, final = 0.132926 2.84007e-12 Force max component initial, final = 0.126663 2.09828e-12 Final line search alpha, max atom move = 1 2.09828e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 88.12 Neigh | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.09 Comm | 0.017417 | 0.017417 | 0.017417 | 0.0 | 1.37 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.132 | | | 10.36 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1210354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210354 -390.44911 -390.44911 -120.76157 -78.151567 -30.15836 -253.97478 -390.44911 0 1210400 -390.45062 -390.45062 -37.126244 2.0938459 -72.196166 -41.276413 -390.45062 0 1210500 -390.45072 -390.45072 0.002747159 -0.098545385 0.19167596 -0.084889097 -390.45072 0 1210600 -390.45072 -390.45072 0.29960323 0.22781037 0.39809394 0.27290538 -390.45072 0 1210700 -390.45072 -390.45072 0.12708617 -0.013074366 0.20084081 0.19349206 -390.45072 0 1210800 -390.45072 -390.45072 -0.015715135 -0.14515299 0.058804821 0.039202767 -390.45072 0 1210900 -390.45072 -390.45072 0.013287281 0.0084719136 0.010186289 0.021203642 -390.45072 0 1211000 -390.45072 -390.45072 5.2222089e-05 0.00011238789 0.00026034102 -0.00021606264 -390.45072 0 1211100 -390.45072 -390.45072 -2.707824e-07 -3.5185346e-05 -1.4473982e-05 4.8846981e-05 -390.45072 0 1211200 -390.45072 -390.45072 1.7688979e-08 1.6823297e-07 -5.973779e-09 -1.0919226e-07 -390.45072 0 1211218 -390.45072 -390.45072 1.1330793e-09 1.3532663e-10 1.2577135e-09 2.0061977e-09 -390.45072 0 Loop time of 1.21199 on 1 procs for 864 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449106091 -390.450718087 -390.450718087 Force two-norm initial, final = 0.332634 1.57911e-11 Force max component initial, final = 0.302154 4.93368e-12 Final line search alpha, max atom move = 1 4.93368e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 84.96 Neigh | 0.062137 | 0.062137 | 0.062137 | 0.0 | 5.13 Comm | 0.036418 | 0.036418 | 0.036418 | 0.0 | 3.00 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.08 Other | | 0.08262 | | | 6.82 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: 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 = 58 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 : 1211218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211218 -390.47466 -390.47466 -144.80483 -80.1708 -50.606678 -303.63702 -390.47466 0 1211300 -390.47637 -390.47637 -4.1742965 -13.022667 10.806199 -10.306421 -390.47637 0 1211400 -390.4764 -390.4764 -0.70463883 -0.52653482 -0.18961612 -1.3977656 -390.4764 0 1211500 -390.4764 -390.4764 -0.21337406 0.20502859 -0.19870816 -0.64644261 -390.4764 0 1211600 -390.4764 -390.4764 -0.0015704553 -0.0014120952 -0.0020975118 -0.0012017587 -390.4764 0 1211700 -390.4764 -390.4764 -7.4821841e-05 -0.0001086352 -6.0871695e-05 -5.4958627e-05 -390.4764 0 1211800 -390.4764 -390.4764 -6.0303159e-06 -5.3450784e-06 -6.6599803e-06 -6.0858889e-06 -390.4764 0 1211900 -390.4764 -390.4764 -5.4059053e-07 1.4056743e-06 -1.3771799e-06 -1.650266e-06 -390.4764 0 1212000 -390.4764 -390.4764 1.0367263e-09 -3.6353172e-10 -4.4027755e-10 3.9139882e-09 -390.4764 0 1212088 -390.4764 -390.4764 -1.6831812e-09 -4.8008873e-09 3.1207063e-09 -3.3693627e-09 -390.4764 0 Loop time of 0.92181 on 1 procs for 870 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474664803 -390.476400268 -390.476400268 Force two-norm initial, final = 0.393396 7.9534e-12 Force max component initial, final = 0.361124 5.70838e-12 Final line search alpha, max atom move = 1 5.70838e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78262 | 0.78262 | 0.78262 | 0.0 | 84.90 Neigh | 0.044134 | 0.044134 | 0.044134 | 0.0 | 4.79 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.46 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.07128 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1212088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212088 -390.50201 -390.50201 -99.77809 -23.351724 -66.404785 -209.57776 -390.50201 0 1212100 -390.50254 -390.50254 1.4217984 3.9508972 19.396026 -19.081527 -390.50254 0 1212200 -390.5027 -390.5027 -2.8824412 -0.99608965 -4.9625748 -2.688659 -390.5027 0 1212300 -390.5027 -390.5027 -1.9808371 -0.26672829 -3.058878 -2.6169051 -390.5027 0 1212400 -390.5027 -390.5027 -1.5832377 -0.99999658 -0.84784222 -2.9018744 -390.5027 0 1212500 -390.5027 -390.5027 -0.12748416 -0.35557571 -0.8847084 0.85783163 -390.5027 0 1212600 -390.5027 -390.5027 0.28636015 0.74624374 0.31095966 -0.19812296 -390.5027 0 1212700 -390.5027 -390.5027 0.44677701 0.79174015 0.52326296 0.025327923 -390.5027 0 1212800 -390.5027 -390.5027 0.57156498 0.39814537 0.7693809 0.54716868 -390.5027 0 1212900 -390.5027 -390.5027 0.015451413 0.0033092127 0.043954808 -0.00090978277 -390.5027 0 1213000 -390.5027 -390.5027 0.041097084 0.0066361823 0.032977463 0.083677607 -390.5027 0 1213100 -390.5027 -390.5027 0.016147948 0.014086473 -0.012181909 0.04653928 -390.5027 0 1213163 -390.5027 -390.5027 -0.001249721 -0.0034463539 0.0021308828 -0.002433692 -390.5027 0 Loop time of 1.36421 on 1 procs for 1075 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502009806 -390.502703229 -390.502703229 Force two-norm initial, final = 0.27254 9.73407e-06 Force max component initial, final = 0.249182 4.09668e-06 Final line search alpha, max atom move = 1 4.09668e-06 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 85.30 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 1.68 Comm | 0.039563 | 0.039563 | 0.039563 | 0.0 | 2.90 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.08 Other | | 0.1368 | | | 10.03 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 56 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 : 1213163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213163 -390.51869 -390.51869 -50.4951 16.138308 -64.879255 -102.74435 -390.51869 0 1213200 -390.51883 -390.51883 -1.3457776 -7.5279787 4.9259948 -1.4353489 -390.51883 0 1213300 -390.51885 -390.51885 -0.60013416 -0.96788865 0.91671127 -1.7492251 -390.51885 0 1213400 -390.51885 -390.51885 0.057180105 0.10842779 0.075014885 -0.011902359 -390.51885 0 1213500 -390.51885 -390.51885 0.031227469 0.064488447 0.022999191 0.0061947705 -390.51885 0 1213600 -390.51885 -390.51885 -0.041135697 -0.061925311 -0.057686536 -0.0037952444 -390.51885 0 1213700 -390.51885 -390.51885 0.003412123 0.012080882 0.01587288 -0.017717393 -390.51885 0 1213800 -390.51885 -390.51885 0.026380338 0.015624354 0.027436532 0.03608013 -390.51885 0 1213900 -390.51885 -390.51885 0.0025906404 -0.0043600118 -0.0071268694 0.019258802 -390.51885 0 1214000 -390.51885 -390.51885 -0.00027039075 0.002193531 0.0022320513 -0.0052367546 -390.51885 0 1214100 -390.51885 -390.51885 1.7811387e-05 2.7498533e-05 -0.00018456874 0.00021050437 -390.51885 0 1214200 -390.51885 -390.51885 -0.00010349495 -0.00025022351 -0.00015919122 9.8929888e-05 -390.51885 0 1214300 -390.51885 -390.51885 6.8641477e-09 6.9326862e-08 -3.8914296e-08 -9.8201229e-09 -390.51885 0 1214400 -390.51885 -390.51885 -2.53998e-08 -2.4175891e-08 -2.2948711e-08 -2.9074797e-08 -390.51885 0 1214416 -390.51885 -390.51885 8.4561665e-10 -5.2154682e-09 1.748831e-08 -9.7359922e-09 -390.51885 0 Loop time of 1.52554 on 1 procs for 1253 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518686712 -390.51884989 -390.51884989 Force two-norm initial, final = 0.14986 2.95955e-11 Force max component initial, final = 0.122138 2.07886e-11 Final line search alpha, max atom move = 1 2.07886e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 85.02 Neigh | 0.0069261 | 0.0069261 | 0.0069261 | 0.0 | 0.45 Comm | 0.03326 | 0.03326 | 0.03326 | 0.0 | 2.18 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.09 Other | | 0.1866 | | | 12.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1214416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214416 -390.51957 -390.51957 3.9327689 55.179647 -52.231867 8.8505266 -390.51957 0 1214500 -390.51958 -390.51958 0.10747758 0.092296572 0.13885158 0.091284588 -390.51958 0 1214600 -390.51958 -390.51958 0.00018804485 0.0019644058 -0.0001031935 -0.0012970777 -390.51958 0 1214665 -390.51958 -390.51958 -0.00022526073 -0.00038204464 0.0011998639 -0.0014936015 -390.51958 0 Loop time of 0.240563 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519571502 -390.519577655 -390.519577655 Force two-norm initial, final = 0.0909498 2.47729e-06 Force max component initial, final = 0.0655896 1.77537e-06 Final line search alpha, max atom move = 1 1.77537e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21162 | 0.21162 | 0.21162 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065496 | 0.0065496 | 0.0065496 | 0.0 | 2.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.11 Other | | 0.02211 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1214665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214665 -390.5021 -390.5021 69.20093 91.481274 -30.695982 146.8175 -390.5021 0 1214700 -390.5024 -390.5024 -11.472421 -34.232702 11.452017 -11.636579 -390.5024 0 1214800 -390.50244 -390.50244 -1.1530197 -0.47472645 -1.4077329 -1.5765998 -390.50244 0 1214900 -390.50244 -390.50244 0.13726891 -0.13218355 0.12691482 0.41707546 -390.50244 0 1215000 -390.50244 -390.50244 0.0096016901 -0.024677591 0.043044981 0.010437681 -390.50244 0 1215100 -390.50244 -390.50244 -0.0020260697 -0.011413502 0.0019260238 0.0034092692 -390.50244 0 1215200 -390.50244 -390.50244 -0.0058943979 -0.0045461691 -0.0070941684 -0.0060428562 -390.50244 0 1215300 -390.50244 -390.50244 -1.0424068e-05 3.7744777e-05 -5.3157175e-05 -1.5859806e-05 -390.50244 0 1215400 -390.50244 -390.50244 5.5211022e-07 4.0398244e-08 -9.4725347e-08 1.7106578e-06 -390.50244 0 1215500 -390.50244 -390.50244 -2.8188816e-09 -1.2575028e-08 -5.8454325e-09 9.9638157e-09 -390.50244 0 1215600 -390.50244 -390.50244 8.3664964e-09 9.2972035e-09 8.5021774e-09 7.3001085e-09 -390.50244 0 1215613 -390.50244 -390.50244 6.7811331e-10 7.4040653e-10 -2.0398736e-09 3.3338069e-09 -390.50244 0 Loop time of 0.995512 on 1 procs for 948 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502100831 -390.502444724 -390.502444724 Force two-norm initial, final = 0.214494 4.85896e-12 Force max component initial, final = 0.174517 3.9626e-12 Final line search alpha, max atom move = 1 3.9626e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86648 | 0.86648 | 0.86648 | 0.0 | 87.04 Neigh | 0.011858 | 0.011858 | 0.011858 | 0.0 | 1.19 Comm | 0.027124 | 0.027124 | 0.027124 | 0.0 | 2.72 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.11 Other | | 0.08878 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1215613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215613 -390.46654 -390.46654 134.89807 90.407839 5.3901076 308.89627 -390.46654 0 1215700 -390.46817 -390.46817 7.6394525 6.1907917 9.2495015 7.4780642 -390.46817 0 1215800 -390.46823 -390.46823 0.40422975 -0.19728675 0.44448294 0.96549308 -390.46823 0 1215900 -390.46823 -390.46823 0.43207308 1.519002 -0.79135798 0.56857522 -390.46823 0 1216000 -390.46823 -390.46823 0.16640775 0.62421033 0.29145895 -0.41644602 -390.46823 0 1216100 -390.46823 -390.46823 0.097019745 0.07842775 0.070705447 0.14192604 -390.46823 0 1216200 -390.46823 -390.46823 -0.0026907688 -0.0073223111 -0.0063466468 0.0055966515 -390.46823 0 1216300 -390.46823 -390.46823 0.00075267168 0.0010912597 0.0010551813 0.00011157402 -390.46823 0 1216400 -390.46823 -390.46823 -1.0768427e-07 -1.5429731e-07 1.7848457e-08 -1.8660396e-07 -390.46823 0 1216500 -390.46823 -390.46823 1.6396386e-07 1.9024019e-07 2.7595852e-07 2.5692876e-08 -390.46823 0 1216600 -390.46823 -390.46823 1.0182333e-08 2.7757358e-08 -6.3030444e-09 9.0926861e-09 -390.46823 0 1216693 -390.46823 -390.46823 5.2050369e-10 3.5768121e-10 7.0412521e-10 4.9970466e-10 -390.46823 0 Loop time of 1.14672 on 1 procs for 1080 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466542171 -390.468226733 -390.468226733 Force two-norm initial, final = 0.397273 2.98501e-12 Force max component initial, final = 0.367222 8.37366e-13 Final line search alpha, max atom move = 1 8.37366e-13 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99681 | 0.99681 | 0.99681 | 0.0 | 86.93 Neigh | 0.018367 | 0.018367 | 0.018367 | 0.0 | 1.60 Comm | 0.030535 | 0.030535 | 0.030535 | 0.0 | 2.66 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.10 Other | | 0.09963 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 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 : 1216693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216693 -390.41989 -390.41989 209.14536 101.19373 49.839266 476.40308 -390.41989 0 1216700 -390.42259 -390.42259 4.1479272 -0.28145556 1.8220609 10.903176 -390.42259 0 1216800 -390.42447 -390.42447 -0.076388204 7.5930214 8.2148496 -16.037036 -390.42447 0 1216900 -390.4245 -390.4245 -2.4996186 -1.6137997 -2.8315618 -3.0534943 -390.4245 0 1217000 -390.4245 -390.4245 -0.44200256 -0.18723093 -0.71245509 -0.42632167 -390.4245 0 1217100 -390.4245 -390.4245 0.075882746 0.43946635 -0.1317086 -0.080109512 -390.4245 0 1217200 -390.4245 -390.4245 -0.0076461276 -0.008776732 -0.00088883549 -0.013272815 -390.4245 0 1217300 -390.4245 -390.4245 -0.0041621288 -0.0061821288 -0.0030159586 -0.003288299 -390.4245 0 1217400 -390.4245 -390.4245 -1.4263507e-05 -1.4653987e-05 -1.3703823e-05 -1.4432712e-05 -390.4245 0 1217500 -390.4245 -390.4245 -2.6837434e-09 1.1109976e-08 -3.1540568e-08 1.2379361e-08 -390.4245 0 1217600 -390.4245 -390.4245 -2.7450956e-08 -2.5740013e-08 -2.3963514e-08 -3.264934e-08 -390.4245 0 1217693 -390.4245 -390.4245 -5.1663024e-09 3.0980941e-09 -1.0604498e-08 -7.9925032e-09 -390.4245 0 Loop time of 1.62775 on 1 procs for 1000 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419887884 -390.424499354 -390.424499354 Force two-norm initial, final = 0.6066 1.79743e-11 Force max component initial, final = 0.566527 1.26171e-11 Final line search alpha, max atom move = 1 1.26171e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 85.21 Neigh | 0.038405 | 0.038405 | 0.038405 | 0.0 | 2.36 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 1.91 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.07 Other | | 0.1699 | | | 10.44 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 78 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 : 1217693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217693 -390.37588 -390.37588 225.7761 89.686026 57.537082 530.10518 -390.37588 0 1217700 -390.37959 -390.37959 83.351904 226.33074 180.40974 -156.68477 -390.37959 0 1217800 -390.38189 -390.38189 -5.6167986 7.2628391 -3.9242446 -20.18899 -390.38189 0 1217900 -390.38197 -390.38197 -2.804916 -4.5250058 -0.85332808 -3.0364141 -390.38197 0 1218000 -390.38197 -390.38197 0.24131583 0.64115741 0.089316914 -0.0065268265 -390.38197 0 1218100 -390.38197 -390.38197 0.15928693 -0.061938027 0.30645915 0.23333967 -390.38197 0 1218200 -390.38197 -390.38197 0.011204469 -0.00053326122 0.01903756 0.015109107 -390.38197 0 1218300 -390.38197 -390.38197 0.0021446261 0.0011209436 0.0028803806 0.0024325543 -390.38197 0 1218400 -390.38197 -390.38197 3.8253596e-07 -4.7328153e-06 4.8875774e-06 9.9284582e-07 -390.38197 0 1218500 -390.38197 -390.38197 -1.5547916e-07 -1.2939245e-07 -1.631435e-07 -1.7390153e-07 -390.38197 0 1218540 -390.38197 -390.38197 1.6985572e-08 1.6605092e-08 1.9240995e-08 1.5110629e-08 -390.38197 0 Loop time of 1.02247 on 1 procs for 847 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375879291 -390.381967276 -390.381967276 Force two-norm initial, final = 0.67306 4.38228e-11 Force max component initial, final = 0.63073 2.29069e-11 Final line search alpha, max atom move = 1 2.29069e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 82.96 Neigh | 0.04847 | 0.04847 | 0.04847 | 0.0 | 4.74 Comm | 0.04293 | 0.04293 | 0.04293 | 0.0 | 4.20 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.08164 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 96 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 : 1218540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218540 -390.33921 -390.33921 179.1137 31.699369 36.357017 469.28472 -390.33921 0 1218600 -390.34448 -390.34448 26.551094 28.263515 24.526213 26.863553 -390.34448 0 1218700 -390.3448 -390.3448 1.5348606 0.47312256 0.42186013 3.7095992 -390.3448 0 1218800 -390.34481 -390.34481 1.3841215 -0.83620364 2.0183039 2.9702643 -390.34481 0 1218900 -390.34481 -390.34481 0.6971664 0.89906586 0.53475123 0.6576821 -390.34481 0 1219000 -390.34481 -390.34481 0.10295773 0.1151905 0.053940426 0.13974225 -390.34481 0 1219100 -390.34481 -390.34481 0.35042008 0.94474966 0.0073624497 0.099148139 -390.34481 0 1219200 -390.34481 -390.34481 0.099834551 -0.0088408253 0.14485284 0.16349164 -390.34481 0 1219300 -390.34481 -390.34481 -0.30944997 -0.38628009 -0.29277868 -0.24929113 -390.34481 0 1219400 -390.34481 -390.34481 0.029570914 0.0029500676 -0.011029451 0.096792125 -390.34481 0 1219500 -390.34481 -390.34481 0.033263358 0.010362803 -0.013731392 0.10315866 -390.34481 0 1219600 -390.34481 -390.34481 -0.0015505007 0.00079331978 0.0013321444 -0.0067769663 -390.34481 0 1219700 -390.34481 -390.34481 0.020628421 0.02794105 0.02162603 0.012318181 -390.34481 0 1219800 -390.34481 -390.34481 -0.00023735502 0.00025786406 0.001765406 -0.0027353351 -390.34481 0 1219900 -390.34481 -390.34481 0.00012861124 -0.00059717902 -0.0017722827 0.0027552954 -390.34481 0 1220000 -390.34481 -390.34481 0.00015778181 0.0027666974 0.0017372396 -0.0040305916 -390.34481 0 1220100 -390.34481 -390.34481 5.1493671e-07 1.2265209e-06 1.2973892e-06 -9.7909989e-07 -390.34481 0 1220200 -390.34481 -390.34481 1.6287774e-08 2.288526e-08 1.6562344e-08 9.4157199e-09 -390.34481 0 1220227 -390.34481 -390.34481 -5.6565929e-09 -8.0345216e-09 -2.1747107e-09 -6.7605462e-09 -390.34481 0 Loop time of 2.00388 on 1 procs for 1687 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339207681 -390.344810294 -390.344810294 Force two-norm initial, final = 0.59296 1.4161e-11 Force max component initial, final = 0.558707 9.57227e-12 Final line search alpha, max atom move = 1 9.57227e-12 Iterations, force evaluations = 1687 3374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7236 | 1.7236 | 1.7236 | 0.0 | 86.01 Neigh | 0.045546 | 0.045546 | 0.045546 | 0.0 | 2.27 Comm | 0.051839 | 0.051839 | 0.051839 | 0.0 | 2.59 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.02 Modify | 0.0020249 | 0.0020249 | 0.0020249 | 0.0 | 0.10 Other | | 0.1805 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 88 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 : 1220227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220227 -390.30955 -390.30955 118.70594 -50.817157 37.604745 369.33024 -390.30955 0 1220300 -390.31316 -390.31316 -9.558499 -11.267948 -8.2777675 -9.129782 -390.31316 0 1220400 -390.31326 -390.31326 -1.0836116 1.222504 -2.9086553 -1.5646837 -390.31326 0 1220500 -390.31326 -390.31326 1.3297632 3.277043 1.32702 -0.6147734 -390.31326 0 1220600 -390.31326 -390.31326 -0.31543881 -0.088402278 -0.05223381 -0.80568033 -390.31326 0 1220700 -390.31326 -390.31326 -0.089749206 -0.1148671 -0.075416977 -0.078963542 -390.31326 0 1220800 -390.31326 -390.31326 0.027487639 0.040147078 0.018314524 0.024001315 -390.31326 0 1220900 -390.31326 -390.31326 -0.016650792 -0.015233028 -0.016574778 -0.018144571 -390.31326 0 1221000 -390.31326 -390.31326 -0.00026265086 0.0048516956 -0.003784498 -0.0018551502 -390.31326 0 1221100 -390.31326 -390.31326 -9.6380516e-05 -0.00014516948 -0.00025671992 0.00011274786 -390.31326 0 1221200 -390.31326 -390.31326 -0.0023140788 -0.0018343898 -0.002948497 -0.0021593498 -390.31326 0 1221300 -390.31326 -390.31326 -7.7202836e-05 -9.4981417e-05 -3.7661025e-05 -9.8966066e-05 -390.31326 0 1221400 -390.31326 -390.31326 3.6477588e-07 4.6160576e-08 7.8648151e-07 2.6168556e-07 -390.31326 0 1221428 -390.31326 -390.31326 -9.0428239e-08 -7.2594909e-08 -1.0819115e-07 -9.0498658e-08 -390.31326 0 Loop time of 1.19251 on 1 procs for 1201 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.309548771 -390.313258449 -390.313258449 Force two-norm initial, final = 0.478582 1.9204e-10 Force max component initial, final = 0.43995 1.2891e-10 Final line search alpha, max atom move = 1 1.2891e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 85.62 Neigh | 0.031919 | 0.031919 | 0.031919 | 0.0 | 2.68 Comm | 0.033839 | 0.033839 | 0.033839 | 0.0 | 2.84 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.11 Other | | 0.1041 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 1221428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221428 -390.27737 -390.27737 34.283174 -92.860891 11.428645 184.28177 -390.27737 0 1221500 -390.27874 -390.27874 -1.4869886 -0.78978246 -2.0650994 -1.606084 -390.27874 0 1221600 -390.27876 -390.27876 -0.894795 -1.3207584 -1.2888942 -0.074732415 -390.27876 0 1221700 -390.27876 -390.27876 0.156159 0.30588431 -0.043952228 0.20654492 -390.27876 0 1221800 -390.27876 -390.27876 0.031928671 -0.10445875 0.079259023 0.12098574 -390.27876 0 1221900 -390.27876 -390.27876 0.0054423749 -0.029217863 0.012512133 0.033032855 -390.27876 0 1222000 -390.27876 -390.27876 0.0020541765 0.0033645515 -0.00032406435 0.0031220424 -390.27876 0 1222100 -390.27876 -390.27876 0.00035441593 0.0011680241 0.00048649993 -0.00059127625 -390.27876 0 1222200 -390.27876 -390.27876 -1.436986e-08 -6.0049577e-06 -3.323176e-06 9.2850241e-06 -390.27876 0 1222300 -390.27876 -390.27876 7.4644571e-09 1.0277781e-09 5.8893282e-09 1.5476265e-08 -390.27876 0 1222334 -390.27876 -390.27876 1.0071564e-09 1.2535763e-09 1.3418236e-10 1.6337106e-09 -390.27876 0 Loop time of 0.930603 on 1 procs for 906 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.277369516 -390.278760843 -390.278760843 Force two-norm initial, final = 0.274942 6.02806e-12 Force max component initial, final = 0.219592 1.94659e-12 Final line search alpha, max atom move = 1 1.94659e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79027 | 0.79027 | 0.79027 | 0.0 | 84.92 Neigh | 0.032349 | 0.032349 | 0.032349 | 0.0 | 3.48 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 2.79 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.12 Other | | 0.08073 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 78 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 : 1222334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222334 -390.23603 -390.23603 86.998796 15.303826 14.288559 231.404 -390.23603 0 1222400 -390.23772 -390.23772 -1.936564 -3.9984489 1.9061974 -3.7174404 -390.23772 0 1222500 -390.23774 -390.23774 0.059530388 0.067188957 0.0066830696 0.10471914 -390.23774 0 1222600 -390.23774 -390.23774 0.26872595 0.27169989 0.23767774 0.29680021 -390.23774 0 1222700 -390.23774 -390.23774 0.0062359627 -0.0067567017 0.020146108 0.005318482 -390.23774 0 1222800 -390.23774 -390.23774 0.023365482 0.056968043 -0.012311357 0.025439762 -390.23774 0 1222900 -390.23774 -390.23774 0.0085829532 0.02213189 0.018867612 -0.015250642 -390.23774 0 1223000 -390.23774 -390.23774 0.017510464 0.022736034 0.018036167 0.011759189 -390.23774 0 1223100 -390.23774 -390.23774 0.00017154466 -0.00079007541 0.00081863861 0.00048607078 -390.23774 0 1223186 -390.23774 -390.23774 3.278648e-07 4.995492e-07 3.2515117e-07 1.5889404e-07 -390.23774 0 Loop time of 0.842614 on 1 procs for 852 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 = -390.236033345 -390.237735728 -390.237735728 Force two-norm initial, final = 0.308653 1.30427e-08 Force max component initial, final = 0.275775 3.09604e-09 Final line search alpha, max atom move = 1 3.09604e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72639 | 0.72639 | 0.72639 | 0.0 | 86.21 Neigh | 0.016634 | 0.016634 | 0.016634 | 0.0 | 1.97 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 2.77 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.11 Other | | 0.07515 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 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 : 1223186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223186 -390.24446 -390.24446 -78.370208 1.5209464 -72.003271 -164.6283 -390.24446 0 1223200 -390.24468 -390.24468 10.359365 10.550747 -1.914601 22.441948 -390.24468 0 1223300 -390.24473 -390.24473 -1.671115 -1.1555706 -2.5403439 -1.3174305 -390.24473 0 1223400 -390.24474 -390.24474 -0.11832096 -0.19466656 0.15170912 -0.31200544 -390.24474 0 1223500 -390.24474 -390.24474 -0.37087792 -0.5220482 -0.094218754 -0.4963668 -390.24474 0 1223600 -390.24474 -390.24474 -0.10126944 -0.078344361 -0.1095121 -0.11595186 -390.24474 0 1223700 -390.24474 -390.24474 -0.017995539 -0.055388547 0.036080678 -0.034678748 -390.24474 0 1223722 -390.24474 -390.24474 -0.040313311 -0.051850803 -0.036453433 -0.032635696 -390.24474 0 Loop time of 0.545483 on 1 procs for 536 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.244463989 -390.244735479 -390.244735479 Force two-norm initial, final = 0.217993 9.0516e-05 Force max component initial, final = 0.196231 6.17909e-05 Final line search alpha, max atom move = 1 6.17909e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46522 | 0.46522 | 0.46522 | 0.0 | 85.29 Neigh | 0.015642 | 0.015642 | 0.015642 | 0.0 | 2.87 Comm | 0.015445 | 0.015445 | 0.015445 | 0.0 | 2.83 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.04845 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 30 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 : 1223722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223722 -390.19937 -390.19937 162.2829 101.52084 36.959586 348.36828 -390.19937 0 1223800 -390.20205 -390.20205 -18.82334 -32.147569 -11.683144 -12.639308 -390.20205 0 1223900 -390.20207 -390.20207 0.6779008 1.6077898 0.80074106 -0.37482846 -390.20207 0 1224000 -390.20207 -390.20207 0.54751124 0.38282075 1.1030382 0.15667475 -390.20207 0 1224100 -390.20207 -390.20207 -0.024716487 -0.11268914 -0.066134765 0.10467444 -390.20207 0 1224200 -390.20207 -390.20207 0.44978057 0.43111494 0.56592007 0.35230668 -390.20207 0 1224300 -390.20207 -390.20207 0.039615747 0.046316877 0.016796527 0.055733836 -390.20207 0 1224400 -390.20207 -390.20207 0.085173344 0.079031899 0.086281047 0.090207084 -390.20207 0 1224500 -390.20207 -390.20207 0.0069169327 0.012315464 0.0091723601 -0.00073702552 -390.20207 0 1224600 -390.20207 -390.20207 0.0022331144 0.0089338902 0.015075958 -0.017310505 -390.20207 0 1224700 -390.20207 -390.20207 -0.0019088182 -0.0019739997 -0.0043975262 0.0006450714 -390.20207 0 1224800 -390.20207 -390.20207 -4.3141207e-06 2.7705664e-06 1.7941207e-05 -3.3654135e-05 -390.20207 0 1224886 -390.20207 -390.20207 -4.209033e-08 -1.0568234e-07 2.0920918e-08 -4.150957e-08 -390.20207 0 Loop time of 1.14313 on 1 procs for 1164 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.199372162 -390.202070526 -390.202070526 Force two-norm initial, final = 0.464728 1.5863e-10 Force max component initial, final = 0.415188 1.25991e-10 Final line search alpha, max atom move = 1 1.25991e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97162 | 0.97162 | 0.97162 | 0.0 | 85.00 Neigh | 0.037276 | 0.037276 | 0.037276 | 0.0 | 3.26 Comm | 0.032734 | 0.032734 | 0.032734 | 0.0 | 2.86 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.11 Other | | 0.1001 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 80 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 : 1224886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224886 -390.15402 -390.15402 220.71869 147.83637 55.132251 459.18745 -390.15402 0 1224900 -390.15735 -390.15735 28.474165 3.1450701 45.721222 36.556202 -390.15735 0 1225000 -390.15798 -390.15798 4.6378343 5.4912319 2.5438481 5.8784228 -390.15798 0 1225100 -390.158 -390.158 0.51967567 0.59477165 0.45689049 0.50736485 -390.158 0 1225200 -390.158 -390.158 0.70148236 0.4447526 0.97378361 0.68591088 -390.158 0 1225300 -390.15801 -390.15801 0.016698015 0.088913779 -0.057082245 0.018262511 -390.15801 0 1225400 -390.15801 -390.15801 -0.0057823045 -0.12421287 -0.11150188 0.21836784 -390.15801 0 1225500 -390.15801 -390.15801 0.03151589 0.0025440153 0.050642639 0.041361016 -390.15801 0 1225600 -390.15801 -390.15801 0.13207077 0.13198754 0.11627983 0.14794495 -390.15801 0 1225700 -390.15801 -390.15801 0.005702525 0.0074844554 0.003676692 0.0059464276 -390.15801 0 1225800 -390.15801 -390.15801 0.0020700042 0.0053199311 0.00010693765 0.00078314399 -390.15801 0 1225900 -390.15801 -390.15801 0.00043590999 0.00046188648 0.00022889857 0.00061694494 -390.15801 0 1226000 -390.15801 -390.15801 -1.6330196e-06 -4.4861181e-05 -3.6152771e-05 7.6114893e-05 -390.15801 0 1226100 -390.15801 -390.15801 2.6041075e-07 2.4120196e-07 3.5301812e-07 1.8701216e-07 -390.15801 0 1226147 -390.15801 -390.15801 -1.3140243e-08 -1.2805339e-08 -1.5655712e-08 -1.0959677e-08 -390.15801 0 Loop time of 1.29937 on 1 procs for 1261 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.154020539 -390.158005243 -390.158005243 Force two-norm initial, final = 0.607888 3.0505e-11 Force max component initial, final = 0.547426 1.86707e-11 Final line search alpha, max atom move = 1 1.86707e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 85.41 Neigh | 0.038228 | 0.038228 | 0.038228 | 0.0 | 2.94 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 2.79 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.11 Other | | 0.1135 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 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 : 1226147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226147 -390.1137 -390.1137 269.78801 188.03881 63.817659 557.50757 -390.1137 0 1226200 -390.11902 -390.11902 -5.8638325 -13.677702 -5.0056539 1.0918587 -390.11902 0 1226300 -390.1192 -390.1192 0.28201995 0.98753758 0.015358971 -0.15683671 -390.1192 0 1226400 -390.11921 -390.11921 0.34974659 1.5190144 -0.29567155 -0.17410311 -390.11921 0 1226500 -390.11921 -390.11921 -0.024705588 1.8104806 -1.196071 -0.68852634 -390.11921 0 1226600 -390.11921 -390.11921 0.035068198 0.016637118 0.046894143 0.041673333 -390.11921 0 1226700 -390.11921 -390.11921 0.024857513 0.021167513 -0.0035300722 0.056935099 -390.11921 0 1226800 -390.11921 -390.11921 -0.0037559877 -0.09878585 -0.0014417291 0.088959616 -390.11921 0 1226900 -390.11921 -390.11921 0.0017193077 0.00045240313 0.0029796609 0.0017258591 -390.11921 0 1227000 -390.11921 -390.11921 -9.7441524e-06 -8.3531665e-06 -9.3941677e-06 -1.1485123e-05 -390.11921 0 1227100 -390.11921 -390.11921 -2.5643766e-10 2.3579541e-09 5.0823915e-09 -8.2096586e-09 -390.11921 0 1227200 -390.11921 -390.11921 -4.5974252e-09 -2.724445e-09 -3.9835695e-09 -7.084261e-09 -390.11921 0 1227227 -390.11921 -390.11921 2.5886799e-09 1.9480344e-09 8.8619813e-10 4.9318072e-09 -390.11921 0 Loop time of 1.08367 on 1 procs for 1080 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 = -390.113699688 -390.119206346 -390.119206346 Force two-norm initial, final = 0.73268 8.70779e-12 Force max component initial, final = 0.664922 5.88271e-12 Final line search alpha, max atom move = 1 5.88271e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93114 | 0.93114 | 0.93114 | 0.0 | 85.92 Neigh | 0.027087 | 0.027087 | 0.027087 | 0.0 | 2.50 Comm | 0.030256 | 0.030256 | 0.030256 | 0.0 | 2.79 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.11 Other | | 0.09378 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1227227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227227 -390.08622 -390.08622 289.99028 220.32148 54.116588 595.53277 -390.08622 0 1227300 -390.09216 -390.09216 -3.2890717 -3.9584997 -5.4030317 -0.50568373 -390.09216 0 1227400 -390.09242 -390.09242 -1.7399767 0.81214404 -2.0510646 -3.9810097 -390.09242 0 1227500 -390.09242 -390.09242 -1.8352631 0.31208111 -2.8826098 -2.9352605 -390.09242 0 1227600 -390.09242 -390.09242 0.67632594 2.387443 0.41032841 -0.76879357 -390.09242 0 1227700 -390.09242 -390.09242 -0.31475323 -0.27183708 -0.41426793 -0.25815468 -390.09242 0 1227800 -390.09242 -390.09242 -0.057075607 -0.076951801 -0.11976516 0.025490144 -390.09242 0 1227900 -390.09242 -390.09242 0.0019479133 0.0049679151 0.0041299498 -0.0032541252 -390.09242 0 1227996 -390.09242 -390.09242 0.0049110846 0.0051831553 0.0037807018 0.0057693966 -390.09242 0 Loop time of 0.745963 on 1 procs for 769 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086224078 -390.092418501 -390.092418501 Force two-norm initial, final = 0.783011 1.06441e-05 Force max component initial, final = 0.710688 6.88584e-06 Final line search alpha, max atom move = 1 6.88584e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63917 | 0.63917 | 0.63917 | 0.0 | 85.68 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.84 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 2.75 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.11 Other | | 0.06417 | | | 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: 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 = 48 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 : 1227996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227996 -390.07444 -390.07444 257.26071 221.66915 26.91893 523.19404 -390.07444 0 1228000 -390.07492 -390.07492 -114.35872 -249.44475 -364.8051 271.17369 -390.07492 0 1228100 -390.07909 -390.07909 -5.974381 -6.1205833 -5.5503048 -6.252255 -390.07909 0 1228200 -390.07915 -390.07915 0.18031146 -0.98826795 -0.47862857 2.0078309 -390.07915 0 1228300 -390.07915 -390.07915 -0.12282778 -0.25120152 -0.73426633 0.61698452 -390.07915 0 1228400 -390.07915 -390.07915 0.1015429 0.23517986 -0.51652973 0.58597856 -390.07915 0 1228500 -390.07915 -390.07915 -0.046667919 -0.10084161 0.096796331 -0.13595848 -390.07915 0 1228600 -390.07915 -390.07915 -0.092039982 0.11602613 -0.13529294 -0.25685314 -390.07915 0 1228700 -390.07915 -390.07915 0.62838859 0.44453393 -0.71091809 2.1515499 -390.07915 0 1228800 -390.07915 -390.07915 0.044632058 0.074342817 0.084994016 -0.025440658 -390.07915 0 1228900 -390.07915 -390.07915 0.011045538 0.0067688917 0.025861537 0.00050618661 -390.07915 0 1229000 -390.07915 -390.07915 0.00020532824 0.0042463597 -0.0055472611 0.0019168861 -390.07915 0 1229009 -390.07915 -390.07915 -0.00030821948 0.0029191123 -0.0016129187 -0.0022308521 -390.07915 0 Loop time of 1.05161 on 1 procs for 1013 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074440938 -390.079147412 -390.079147412 Force two-norm initial, final = 0.695998 5.44485e-06 Force max component initial, final = 0.624795 3.48748e-06 Final line search alpha, max atom move = 1 3.48748e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88477 | 0.88477 | 0.88477 | 0.0 | 84.13 Neigh | 0.042325 | 0.042325 | 0.042325 | 0.0 | 4.02 Comm | 0.03019 | 0.03019 | 0.03019 | 0.0 | 2.87 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.11 Other | | 0.09249 | | | 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: 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 = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229009 -390.07265 -390.07265 181.43554 184.13071 -2.1654226 362.34134 -390.07265 0 1229100 -390.0748 -390.0748 73.790439 94.976417 63.911264 62.483636 -390.0748 0 1229200 -390.07483 -390.07483 -0.56176694 -0.84461942 0.36800533 -1.2086867 -390.07483 0 1229300 -390.07483 -390.07483 -0.72498364 -1.3935907 -0.089480559 -0.69187963 -390.07483 0 1229400 -390.07483 -390.07483 0.03047495 0.21729585 -0.085169177 -0.040701829 -390.07483 0 1229500 -390.07483 -390.07483 0.0096457692 -0.22278988 -0.32325778 0.57498498 -390.07483 0 1229600 -390.07483 -390.07483 -0.071143419 -0.07408759 -0.060840939 -0.078501727 -390.07483 0 1229700 -390.07483 -390.07483 0.056491741 -0.020091671 0.088993734 0.10057316 -390.07483 0 1229800 -390.07483 -390.07483 0.0066121655 -0.024526529 0.031479105 0.01288392 -390.07483 0 1229900 -390.07483 -390.07483 -0.0017968475 0.0033384591 -0.0083138089 -0.00041519272 -390.07483 0 1230000 -390.07483 -390.07483 0.013331368 0.0063334683 0.020232982 0.013427654 -390.07483 0 1230100 -390.07483 -390.07483 0.00014404418 0.00064731922 0.00042328992 -0.0006384766 -390.07483 0 1230200 -390.07483 -390.07483 -1.6757549e-06 -1.7211225e-06 -1.6912218e-06 -1.6149204e-06 -390.07483 0 1230300 -390.07483 -390.07483 1.0362197e-08 3.980738e-09 1.4369643e-08 1.2736211e-08 -390.07483 0 1230385 -390.07483 -390.07483 9.7201015e-09 8.9286022e-09 1.2481481e-08 7.7502219e-09 -390.07483 0 Loop time of 1.37358 on 1 procs for 1376 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 = -390.072652555 -390.074832657 -390.074832657 Force two-norm initial, final = 0.49606 2.41286e-11 Force max component initial, final = 0.432976 1.49227e-11 Final line search alpha, max atom move = 1 1.49227e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 85.68 Neigh | 0.031507 | 0.031507 | 0.031507 | 0.0 | 2.29 Comm | 0.03898 | 0.03898 | 0.03898 | 0.0 | 2.84 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.02 Modify | 0.0015044 | 0.0015044 | 0.0015044 | 0.0 | 0.11 Other | | 0.1244 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 67 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 : 1230385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230385 -390.07354 -390.07354 94.761471 124.48659 -24.457112 184.25493 -390.07354 0 1230400 -390.07393 -390.07393 -37.682953 0.82449132 -100.76437 -13.108982 -390.07393 0 1230500 -390.07407 -390.07407 1.0756332 -1.0105905 0.51456748 3.7229227 -390.07407 0 1230600 -390.07407 -390.07407 0.34206552 0.24929056 0.41119532 0.36571069 -390.07407 0 1230700 -390.07407 -390.07407 -0.039617904 -0.070769586 -0.043481473 -0.0046026545 -390.07407 0 1230800 -390.07407 -390.07407 0.011068964 0.018050558 -0.009258163 0.024414495 -390.07407 0 1230858 -390.07407 -390.07407 4.606817e-06 0.00023312437 -0.00012993377 -8.9370146e-05 -390.07407 0 Loop time of 0.471963 on 1 procs for 473 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073544379 -390.074072987 -390.074072987 Force two-norm initial, final = 0.271748 8.10466e-07 Force max component initial, final = 0.220267 2.78709e-07 Final line search alpha, max atom move = 1 2.78709e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39799 | 0.39799 | 0.39799 | 0.0 | 84.33 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 3.78 Comm | 0.014125 | 0.014125 | 0.014125 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.0414 | | | 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: 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 = 41 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 : 1230858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230858 -390.07407 -390.07407 2.6175294 44.653543 -45.187264 8.3863091 -390.07407 0 1230900 -390.07407 -390.07407 0.3297469 0.097841271 0.57054543 0.320854 -390.07407 0 1231000 -390.07407 -390.07407 0.0021117586 0.002745961 0.0032720955 0.0003172193 -390.07407 0 1231100 -390.07407 -390.07407 0.0070229134 -0.0056074731 0.0035481975 0.023128016 -390.07407 0 1231200 -390.07407 -390.07407 0.00016498514 0.00025090214 0.00024529255 -1.2392721e-06 -390.07407 0 1231300 -390.07407 -390.07407 4.3073131e-07 4.5167434e-07 3.7668434e-07 4.6383525e-07 -390.07407 0 1231361 -390.07407 -390.07407 2.1390995e-09 5.2624497e-09 -1.7161371e-09 2.8709858e-09 -390.07407 0 Loop time of 0.483819 on 1 procs for 503 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074067834 -390.074072872 -390.074072872 Force two-norm initial, final = 0.0767117 9.66534e-12 Force max component initial, final = 0.0540302 6.29185e-12 Final line search alpha, max atom move = 1 6.29185e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42805 | 0.42805 | 0.42805 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 2.68 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.11 Other | | 0.04216 | | | 8.71 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: 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 : 1231361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231361 -390.07437 -390.07437 -87.978878 -35.411095 -63.120482 -165.40506 -390.07437 0 1231400 -390.07488 -390.07488 13.623602 25.482913 3.6288705 11.759021 -390.07488 0 1231500 -390.07494 -390.07494 1.7359335 1.1504566 1.0992348 2.9581089 -390.07494 0 1231600 -390.07494 -390.07494 1.5640681 1.4530905 1.9508335 1.2882804 -390.07494 0 1231700 -390.07494 -390.07494 -0.15312171 -0.29252773 -0.067163793 -0.099673606 -390.07494 0 1231800 -390.07494 -390.07494 -0.007497585 -0.0058637294 -0.0078717773 -0.0087572482 -390.07494 0 1231900 -390.07494 -390.07494 -0.0086365785 -0.019108358 -0.0076154889 0.00081411197 -390.07494 0 1231930 -390.07494 -390.07494 -0.0011207345 -0.0015656407 -0.0015891677 -0.00020739501 -390.07494 0 Loop time of 0.602157 on 1 procs for 569 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074367295 -390.074942238 -390.074942238 Force two-norm initial, final = 0.222103 3.0571e-06 Force max component initial, final = 0.197774 1.89983e-06 Final line search alpha, max atom move = 1 1.89983e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49541 | 0.49541 | 0.49541 | 0.0 | 82.27 Neigh | 0.038254 | 0.038254 | 0.038254 | 0.0 | 6.35 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.13 Other | | 0.04996 | | | 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: 15586 ave 15586 max 15586 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 = 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 : 1231930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231930 -390.07764 -390.07764 -174.36525 -101.98182 -79.685584 -341.42836 -390.07764 0 1232000 -390.0799 -390.0799 -2.315875 4.3875385 0.28759827 -11.622762 -390.0799 0 1232100 -390.07999 -390.07999 -4.7092087 -4.7539112 -6.1518303 -3.2218846 -390.07999 0 1232200 -390.07999 -390.07999 1.0445423 0.78964194 1.4542961 0.88968874 -390.07999 0 1232300 -390.07999 -390.07999 -0.020548964 -0.017538645 -0.027413126 -0.016695122 -390.07999 0 1232400 -390.07999 -390.07999 -0.0026169316 -0.0032678091 -0.0033855126 -0.001197473 -390.07999 0 1232500 -390.07999 -390.07999 -0.00028675278 -0.00030807946 -0.00022866347 -0.00032351542 -390.07999 0 1232600 -390.07999 -390.07999 -9.9923195e-06 -2.6075328e-06 -1.0842005e-05 -1.652742e-05 -390.07999 0 1232700 -390.07999 -390.07999 -2.0697979e-08 -4.1893242e-08 -3.1868325e-08 1.166763e-08 -390.07999 0 1232800 -390.07999 -390.07999 -1.676875e-08 -3.4429767e-08 -1.2733375e-08 -3.1431084e-09 -390.07999 0 1232900 -390.07999 -390.07999 -1.5264753e-09 -3.821358e-10 -3.1671311e-09 -1.0301588e-09 -390.07999 0 1232960 -390.07999 -390.07999 -1.9917035e-09 -1.8445094e-09 -1.4890128e-09 -2.6415884e-09 -390.07999 0 Loop time of 1.02614 on 1 procs for 1030 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077642116 -390.07999007 -390.07999007 Force two-norm initial, final = 0.447781 6.68947e-12 Force max component initial, final = 0.408155 3.15764e-12 Final line search alpha, max atom move = 1 3.15764e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88354 | 0.88354 | 0.88354 | 0.0 | 86.10 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 2.54 Comm | 0.028205 | 0.028205 | 0.028205 | 0.0 | 2.75 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.10 Other | | 0.08706 | | | 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 60 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 : 1232960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232960 -390.09033 -390.09033 -258.92964 -162.58536 -101.63376 -512.5698 -390.09033 0 1233000 -390.09507 -390.09507 -5.7170363 -0.10575186 -9.3078999 -7.737457 -390.09507 0 1233100 -390.09545 -390.09545 -5.0282335 -14.895779 7.63161 -7.8205319 -390.09545 0 1233200 -390.09546 -390.09546 0.67878747 1.6718849 1.2716541 -0.90717653 -390.09546 0 1233300 -390.09546 -390.09546 1.1535674 1.3408143 1.3371964 0.7826914 -390.09546 0 1233400 -390.09546 -390.09546 -0.012859755 0.077388996 -0.083971372 -0.031996891 -390.09546 0 1233500 -390.09546 -390.09546 -0.0015282576 -0.0023391301 -0.0015719991 -0.00067364363 -390.09546 0 1233600 -390.09546 -390.09546 -1.7834557e-06 -7.2531727e-07 -1.9130122e-05 1.4505072e-05 -390.09546 0 1233700 -390.09546 -390.09546 -1.9532753e-08 -2.9761688e-08 -1.5073519e-08 -1.3763052e-08 -390.09546 0 1233800 -390.09546 -390.09546 1.8020661e-09 9.504187e-09 -2.5486375e-09 -1.5493512e-09 -390.09546 0 1233889 -390.09546 -390.09546 4.2088569e-09 4.8303484e-09 2.1150564e-09 5.6811659e-09 -390.09546 0 Loop time of 0.9762 on 1 procs for 929 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.090331081 -390.095464612 -390.095464612 Force two-norm initial, final = 0.670108 1.09747e-11 Force max component initial, final = 0.612464 6.78769e-12 Final line search alpha, max atom move = 1 6.78769e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81986 | 0.81986 | 0.81986 | 0.0 | 83.98 Neigh | 0.046614 | 0.046614 | 0.046614 | 0.0 | 4.78 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 2.90 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.08023 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 102 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 : 1233889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233889 -390.11953 -390.11953 -319.01918 -204.37669 -120.55333 -632.12752 -390.11953 0 1233900 -390.12451 -390.12451 -445.65497 -312.99257 -770.72862 -253.24372 -390.12451 0 1234000 -390.12655 -390.12655 -4.13089 6.4102389 -7.0429671 -11.759942 -390.12655 0 1234100 -390.12661 -390.12661 0.79839033 0.4096064 0.69371039 1.2918542 -390.12661 0 1234200 -390.12661 -390.12661 -0.60870698 -0.7930813 -0.53916702 -0.49387264 -390.12661 0 1234300 -390.12661 -390.12661 -0.071989053 -0.17543633 0.058238735 -0.098769566 -390.12661 0 1234400 -390.12661 -390.12661 0.063067824 -0.14993435 0.11877672 0.2203611 -390.12661 0 1234500 -390.12661 -390.12661 0.018871308 0.0062103864 -0.021065905 0.071469443 -390.12661 0 1234600 -390.12661 -390.12661 0.038029166 0.039173889 0.039003736 0.035909874 -390.12661 0 1234700 -390.12661 -390.12661 -0.0005598479 -0.00037888182 -0.00096033656 -0.00034032533 -390.12661 0 1234800 -390.12661 -390.12661 1.7038016e-07 1.3616871e-07 2.1665337e-07 1.5831839e-07 -390.12661 0 1234900 -390.12661 -390.12661 5.9521152e-09 1.754656e-08 -1.4736175e-08 1.504596e-08 -390.12661 0 1234981 -390.12661 -390.12661 -7.9126582e-09 6.0884276e-09 -1.0830264e-08 -1.8996138e-08 -390.12661 0 Loop time of 1.20107 on 1 procs for 1092 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.119531594 -390.126614206 -390.126614206 Force two-norm initial, final = 0.826764 2.77024e-11 Force max component initial, final = 0.754811 2.26801e-11 Final line search alpha, max atom move = 1 2.26801e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 84.63 Neigh | 0.04795 | 0.04795 | 0.04795 | 0.0 | 3.99 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 2.97 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.11 Other | | 0.09956 | | | 8.29 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 104 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 : 1234981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234981 -390.16617 -390.16617 -337.42012 -213.36742 -125.37593 -673.51701 -390.16617 0 1235000 -390.172 -390.172 13.059604 -5.3414462 1.7727947 42.747465 -390.172 0 1235100 -390.17299 -390.17299 2.5605794 2.3934993 4.5667967 0.72144231 -390.17299 0 1235200 -390.17299 -390.17299 2.4605966 1.2011841 4.0241633 2.1564423 -390.17299 0 1235300 -390.17299 -390.17299 0.51776662 0.88529254 0.88328852 -0.2152812 -390.17299 0 1235400 -390.17299 -390.17299 0.33656522 0.48610953 0.031281359 0.49230477 -390.17299 0 1235500 -390.17299 -390.17299 0.071601417 0.091726924 0.015074585 0.10800274 -390.17299 0 1235600 -390.17299 -390.17299 0.070018215 0.18635478 0.020878594 0.002821273 -390.17299 0 1235700 -390.17299 -390.17299 0.010605451 0.008200257 0.011084888 0.012531207 -390.17299 0 1235800 -390.17299 -390.17299 4.9065325e-06 -1.1922372e-05 -4.228539e-07 2.7064823e-05 -390.17299 0 1235900 -390.17299 -390.17299 1.0396457e-05 1.7240447e-05 -6.5814305e-06 2.0530355e-05 -390.17299 0 1236000 -390.17299 -390.17299 4.4082752e-07 5.4652575e-07 3.809301e-07 3.9502671e-07 -390.17299 0 1236100 -390.17299 -390.17299 4.3975032e-08 8.5745939e-08 8.2115422e-10 4.5358002e-08 -390.17299 0 1236178 -390.17299 -390.17299 2.6015168e-09 -1.3875248e-09 5.2918325e-09 3.9002426e-09 -390.17299 0 Loop time of 1.61101 on 1 procs for 1197 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.166166475 -390.172994674 -390.172994674 Force two-norm initial, final = 0.878923 9.44737e-12 Force max component initial, final = 0.803634 6.31012e-12 Final line search alpha, max atom move = 1 6.31012e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3611 | 1.3611 | 1.3611 | 0.0 | 84.48 Neigh | 0.050978 | 0.050978 | 0.050978 | 0.0 | 3.16 Comm | 0.061497 | 0.061497 | 0.061497 | 0.0 | 3.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.08 Other | | 0.136 | | | 8.44 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 104 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 : 1236178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236178 -390.22371 -390.22371 -312.88161 -193.5581 -109.31111 -635.77561 -390.22371 0 1236200 -390.22837 -390.22837 -117.90218 -3.8786882 -125.99404 -223.83382 -390.22837 0 1236300 -390.22897 -390.22897 -1.411018 -9.0513922 -1.2986285 6.1169668 -390.22897 0 1236400 -390.22898 -390.22898 -1.8335058 -2.699784 -2.4378027 -0.36293062 -390.22898 0 1236500 -390.22898 -390.22898 -0.42841961 -0.31139529 -0.24011651 -0.73374703 -390.22898 0 1236600 -390.22898 -390.22898 0.31342432 0.4671935 0.07749009 0.39558937 -390.22898 0 1236700 -390.22898 -390.22898 0.14777441 -0.0092694202 0.14927039 0.30332226 -390.22898 0 1236800 -390.22898 -390.22898 0.019321419 0.034987149 0.013377775 0.0095993342 -390.22898 0 1236900 -390.22898 -390.22898 -0.034150029 0.01532437 -0.012463381 -0.10531108 -390.22898 0 1237000 -390.22898 -390.22898 -0.009551431 -0.0097024046 -0.0096282305 -0.009323658 -390.22898 0 1237100 -390.22898 -390.22898 -0.0044296344 -0.0040116058 -0.0043127015 -0.004964596 -390.22898 0 1237200 -390.22898 -390.22898 -0.0019347307 -0.0026373197 -0.0026840501 -0.00048282238 -390.22898 0 1237300 -390.22898 -390.22898 9.6165097e-06 0.0004151276 0.00035580533 -0.0007420834 -390.22898 0 1237400 -390.22898 -390.22898 3.1859647e-06 5.237001e-06 2.184497e-06 2.136396e-06 -390.22898 0 1237500 -390.22898 -390.22898 7.0095345e-08 8.7392217e-08 1.0622414e-07 1.6669675e-08 -390.22898 0 1237535 -390.22898 -390.22898 -1.7142985e-10 -1.8670754e-09 -2.2620453e-09 3.6148312e-09 -390.22898 0 Loop time of 1.36039 on 1 procs for 1357 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.223712349 -390.22898128 -390.22898128 Force two-norm initial, final = 0.82565 8.03319e-12 Force max component initial, final = 0.758096 4.31002e-12 Final line search alpha, max atom move = 1 4.31002e-12 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 87.65 Neigh | 0.02286 | 0.02286 | 0.02286 | 0.0 | 1.68 Comm | 0.035051 | 0.035051 | 0.035051 | 0.0 | 2.58 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.02 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.10 Other | | 0.1085 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 61 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 : 1237535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237535 -390.28404 -390.28404 -261.02269 -151.45342 -78.094219 -553.52044 -390.28404 0 1237600 -390.28779 -390.28779 46.681716 46.408203 71.482895 22.15405 -390.28779 0 1237700 -390.28787 -390.28787 0.68778459 0.70248447 1.0512644 0.30960492 -390.28787 0 1237800 -390.28787 -390.28787 0.79629637 1.1830554 0.931809 0.27402473 -390.28787 0 1237900 -390.28787 -390.28787 1.5070344 0.8303106 1.4924746 2.198318 -390.28787 0 1238000 -390.28787 -390.28787 -0.037623545 -0.33435182 0.38460214 -0.16312096 -390.28787 0 1238100 -390.28787 -390.28787 -0.086429711 -0.053563887 -0.061875437 -0.14384981 -390.28787 0 1238200 -390.28787 -390.28787 0.094263346 0.13481083 0.06373722 0.084241988 -390.28787 0 1238300 -390.28787 -390.28787 -0.00070379493 -0.0010012785 0.0009893856 -0.0020994919 -390.28787 0 1238320 -390.28787 -390.28787 -0.0048391671 -0.0042826192 0.0057380895 -0.015972971 -390.28787 0 Loop time of 0.75539 on 1 procs for 785 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 = -390.284041164 -390.287867508 -390.287867508 Force two-norm initial, final = 0.711531 2.09987e-05 Force max component initial, final = 0.659669 1.90358e-05 Final line search alpha, max atom move = 1 1.90358e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63689 | 0.63689 | 0.63689 | 0.0 | 84.31 Neigh | 0.034094 | 0.034094 | 0.034094 | 0.0 | 4.51 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.11 Other | | 0.06185 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 82 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 : 1238320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238320 -390.34256 -390.34256 -212.76805 -86.019037 -53.387255 -498.89786 -390.34256 0 1238400 -390.34584 -390.34584 0.71759091 0.86365241 2.1439133 -0.85479294 -390.34584 0 1238500 -390.34593 -390.34593 0.3818844 -0.98364452 -0.49804231 2.62734 -390.34593 0 1238600 -390.34593 -390.34593 0.14566792 0.25592883 -0.16189216 0.34296708 -390.34593 0 1238700 -390.34593 -390.34593 0.13914568 0.34401007 0.083472087 -0.010045122 -390.34593 0 1238800 -390.34593 -390.34593 0.013456415 -0.035415555 0.08031243 -0.0045276293 -390.34593 0 1238900 -390.34593 -390.34593 0.033639313 0.020796137 0.02047957 0.059642233 -390.34593 0 1239000 -390.34593 -390.34593 0.021343092 0.014618113 0.059508372 -0.01009721 -390.34593 0 1239100 -390.34593 -390.34593 0.036017517 0.035910889 0.019239898 0.052901765 -390.34593 0 1239200 -390.34593 -390.34593 -6.0973388e-05 5.1159542e-05 0.00015390448 -0.00038798418 -390.34593 0 1239300 -390.34593 -390.34593 -8.3703074e-05 -0.00043941987 0.00020033829 -1.2027646e-05 -390.34593 0 1239400 -390.34593 -390.34593 2.7063008e-05 0.00014807608 0.00014600815 -0.00021289521 -390.34593 0 1239500 -390.34593 -390.34593 2.9966795e-08 2.9699329e-08 2.5403231e-08 3.4797824e-08 -390.34593 0 1239600 -390.34593 -390.34593 5.4898017e-09 1.8629118e-08 -8.9017644e-09 6.7420518e-09 -390.34593 0 1239653 -390.34593 -390.34593 -3.2770293e-09 -3.2256488e-09 -2.2547243e-09 -4.3507148e-09 -390.34593 0 Loop time of 1.27727 on 1 procs for 1333 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342555609 -390.345928871 -390.345928871 Force two-norm initial, final = 0.627641 7.22192e-12 Force max component initial, final = 0.594332 5.18322e-12 Final line search alpha, max atom move = 1 5.18322e-12 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 86.27 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 2.81 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 2.66 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.10 Other | | 0.1039 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 65 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 : 1239653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239653 -390.40015 -390.40015 -209.95706 -16.820485 -56.157074 -556.89362 -390.40015 0 1239700 -390.40506 -390.40506 -10.821908 -34.568952 26.975699 -24.87247 -390.40506 0 1239800 -390.40531 -390.40531 1.4751536 0.44315769 1.8784114 2.1038917 -390.40531 0 1239900 -390.40531 -390.40531 0.70431778 0.9241822 -1.064899 2.2536702 -390.40531 0 1240000 -390.40531 -390.40531 -0.21754451 -0.14426104 0.66001396 -1.1683865 -390.40531 0 1240100 -390.40531 -390.40531 -0.017110126 -0.056428471 0.030828959 -0.025730865 -390.40531 0 1240200 -390.40531 -390.40531 -0.00054014493 -0.001970975 -0.0032480899 0.0035986301 -390.40531 0 1240300 -390.40531 -390.40531 1.5581761e-05 -0.00024300274 0.00012634173 0.00016340629 -390.40531 0 1240400 -390.40531 -390.40531 -1.5495356e-08 3.4569249e-07 1.5629567e-07 -5.4847422e-07 -390.40531 0 1240500 -390.40531 -390.40531 -8.6367465e-09 -1.2413053e-08 -1.0373307e-08 -3.123879e-09 -390.40531 0 1240545 -390.40531 -390.40531 -2.8793296e-10 1.131564e-08 -6.0765768e-09 -6.1028623e-09 -390.40531 0 Loop time of 1.28347 on 1 procs for 892 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40015395 -390.405313704 -390.405313704 Force two-norm initial, final = 0.692252 1.74612e-11 Force max component initial, final = 0.663195 1.34685e-11 Final line search alpha, max atom move = 1 1.34685e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 85.72 Neigh | 0.038203 | 0.038203 | 0.038203 | 0.0 | 2.98 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 1.97 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.07 Other | | 0.1186 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 84 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 : 1240545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240545 -390.46511 -390.46511 -225.45494 -29.661121 -46.795042 -599.90867 -390.46511 0 1240600 -390.47071 -390.47071 3.5511505 14.337221 -6.2398041 2.5560345 -390.47071 0 1240700 -390.47087 -390.47087 -0.84948257 -1.0920827 -0.81239345 -0.64397161 -390.47087 0 1240800 -390.47087 -390.47087 -0.37502823 0.19161147 -0.4097725 -0.90692368 -390.47087 0 1240900 -390.47087 -390.47087 -0.012300042 0.0029810685 -0.095693695 0.055812499 -390.47087 0 1241000 -390.47087 -390.47087 -0.054983598 -0.060267523 -0.048230089 -0.056453183 -390.47087 0 1241100 -390.47087 -390.47087 0.0012687665 0.00089764842 0.0017658481 0.0011428029 -390.47087 0 1241200 -390.47087 -390.47087 4.1414957e-05 6.0652202e-05 5.8924833e-06 5.7700185e-05 -390.47087 0 1241300 -390.47087 -390.47087 1.5694207e-07 2.1506197e-07 1.1336512e-07 1.4239913e-07 -390.47087 0 1241400 -390.47087 -390.47087 1.8571135e-08 1.2100004e-08 5.483977e-08 -1.1226369e-08 -390.47087 0 1241471 -390.47087 -390.47087 1.8272218e-10 4.4078533e-10 1.0112649e-09 -9.0388365e-10 -390.47087 0 Loop time of 1.01457 on 1 procs for 926 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465113888 -390.470874755 -390.470874755 Force two-norm initial, final = 0.745317 2.14105e-12 Force max component initial, final = 0.714128 1.20324e-12 Final line search alpha, max atom move = 1 1.20324e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84443 | 0.84443 | 0.84443 | 0.0 | 83.23 Neigh | 0.039807 | 0.039807 | 0.039807 | 0.0 | 3.92 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 2.42 Output | 0.020207 | 0.020207 | 0.020207 | 0.0 | 1.99 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.09 Other | | 0.08471 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 1241471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241471 -390.53351 -390.53351 -198.62012 -58.160655 -21.722514 -515.97719 -390.53351 0 1241500 -390.53715 -390.53715 -1.2191386 -27.365504 35.687803 -11.979715 -390.53715 0 1241600 -390.53743 -390.53743 -14.978583 5.7580741 -58.389104 7.6952817 -390.53743 0 1241700 -390.53745 -390.53745 1.013655 0.94765595 0.86557764 1.2277313 -390.53745 0 1241800 -390.53745 -390.53745 -0.095622217 -0.22443183 -0.20504941 0.14261459 -390.53745 0 1241900 -390.53745 -390.53745 -0.0085030838 -0.0074756182 -0.049087703 0.03105407 -390.53745 0 1242000 -390.53745 -390.53745 8.3834357e-05 0.0044943132 -0.011915856 0.0076730461 -390.53745 0 1242100 -390.53745 -390.53745 0.00011847409 5.6391898e-05 0.00011964252 0.00017938787 -390.53745 0 1242200 -390.53745 -390.53745 1.3742124e-06 1.2695265e-06 1.5627777e-06 1.290333e-06 -390.53745 0 1242300 -390.53745 -390.53745 2.2976561e-09 -1.1332245e-08 2.8144746e-08 -9.9195327e-09 -390.53745 0 1242351 -390.53745 -390.53745 2.8280272e-10 2.6252334e-09 -4.2700847e-09 2.4932594e-09 -390.53745 0 Loop time of 0.891127 on 1 procs for 880 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533506958 -390.537447716 -390.537447716 Force two-norm initial, final = 0.642378 7.3735e-12 Force max component initial, final = 0.61397 5.07893e-12 Final line search alpha, max atom move = 1 5.07893e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75948 | 0.75948 | 0.75948 | 0.0 | 85.23 Neigh | 0.039109 | 0.039109 | 0.039109 | 0.0 | 4.39 Comm | 0.023322 | 0.023322 | 0.023322 | 0.0 | 2.62 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.10 Other | | 0.06815 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 84 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 : 1242351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242351 -390.5953 -390.5953 -199.78022 -92.490896 -35.420873 -471.4289 -390.5953 0 1242400 -390.5985 -390.5985 -4.7462067 -8.8531822 -1.2437082 -4.1417297 -390.5985 0 1242500 -390.59871 -390.59871 -3.8607977 0.6783622 -7.4226237 -4.8381316 -390.59871 0 1242600 -390.59872 -390.59872 0.21457746 0.56994219 0.010552089 0.06323809 -390.59872 0 1242700 -390.59872 -390.59872 -0.024015431 -0.016485809 -0.058287294 0.0027268097 -390.59872 0 1242800 -390.59872 -390.59872 -0.0016876997 0.0059535978 -0.0094814782 -0.0015352187 -390.59872 0 1242900 -390.59872 -390.59872 -0.0033514859 -0.0050783907 -0.0015799415 -0.0033961254 -390.59872 0 1243000 -390.59872 -390.59872 -0.0016562844 -0.00060871915 -0.0034733371 -0.00088679685 -390.59872 0 1243057 -390.59872 -390.59872 0.002258056 0.0024459945 0.0027487281 0.0015794453 -390.59872 0 Loop time of 0.676291 on 1 procs for 706 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 = -390.595300824 -390.598724204 -390.598724204 Force two-norm initial, final = 0.593727 4.8182e-06 Force max component initial, final = 0.560781 3.26835e-06 Final line search alpha, max atom move = 1 3.26835e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57036 | 0.57036 | 0.57036 | 0.0 | 84.34 Neigh | 0.032666 | 0.032666 | 0.032666 | 0.0 | 4.83 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 2.86 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.10 Other | | 0.05306 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 82 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 : 1243057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243057 -390.64793 -390.64793 -199.84103 -101.27985 -55.654108 -442.58913 -390.64793 0 1243100 -390.65059 -390.65059 -6.3624266 -1.6105888 -12.76215 -4.7145409 -390.65059 0 1243200 -390.65082 -390.65082 -0.1030845 0.21817279 -0.03059816 -0.49682812 -390.65082 0 1243300 -390.65082 -390.65082 -0.6206931 -1.1169654 -0.38530622 -0.35980766 -390.65082 0 1243400 -390.65082 -390.65082 -0.61914441 -1.0412861 -0.52598812 -0.29015899 -390.65082 0 1243500 -390.65082 -390.65082 0.048636469 0.089610838 0.15314566 -0.096847092 -390.65082 0 1243600 -390.65082 -390.65082 -0.089095548 -0.21987922 0.25817686 -0.30558428 -390.65082 0 1243700 -390.65082 -390.65082 -0.0008394058 -0.003999928 -0.0013190192 0.0028007298 -390.65082 0 1243800 -390.65082 -390.65082 0.00045358947 0.0015380972 0.0024354177 -0.0026127464 -390.65082 0 1243900 -390.65082 -390.65082 2.1713498e-06 1.7481951e-06 1.6867716e-06 3.0790825e-06 -390.65082 0 1244000 -390.65082 -390.65082 2.1836069e-07 1.6987067e-07 2.2232386e-07 2.6288755e-07 -390.65082 0 1244100 -390.65082 -390.65082 1.341728e-09 1.5918507e-09 1.2070949e-09 1.2262383e-09 -390.65082 0 1244115 -390.65082 -390.65082 1.7505521e-09 1.5203868e-09 1.9137171e-09 1.8175522e-09 -390.65082 0 Loop time of 1.00846 on 1 procs for 1058 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 = -390.647932086 -390.650824887 -390.650824887 Force two-norm initial, final = 0.561779 3.94109e-12 Force max component initial, final = 0.526296 2.27478e-12 Final line search alpha, max atom move = 1 2.27478e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87791 | 0.87791 | 0.87791 | 0.0 | 87.05 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 2.06 Comm | 0.026766 | 0.026766 | 0.026766 | 0.0 | 2.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Other | | 0.08171 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 48 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 : 1244115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244115 -390.68603 -390.68603 -146.88841 -98.848476 -23.128678 -318.68808 -390.68603 0 1244200 -390.68725 -390.68725 -13.416014 -15.764961 -8.1017013 -16.381378 -390.68725 0 1244300 -390.68727 -390.68727 0.037912737 0.024479299 0.103573 -0.014314088 -390.68727 0 1244400 -390.68727 -390.68727 0.073462967 0.081706461 0.071553726 0.067128714 -390.68727 0 1244500 -390.68727 -390.68727 -0.13199245 -0.082349902 -0.061316465 -0.25231098 -390.68727 0 1244600 -390.68727 -390.68727 0.03467848 0.0019105047 0.067636602 0.034488334 -390.68727 0 1244700 -390.68727 -390.68727 0.0012055975 0.0024404744 5.974959e-05 0.0011165686 -390.68727 0 1244800 -390.68727 -390.68727 2.6924498e-05 -9.8378717e-06 5.6856677e-05 3.3754688e-05 -390.68727 0 1244900 -390.68727 -390.68727 -5.4732086e-09 -4.8506597e-08 1.2369898e-08 1.9717074e-08 -390.68727 0 1244991 -390.68727 -390.68727 3.0101784e-09 5.9573722e-09 1.662942e-09 1.4102211e-09 -390.68727 0 Loop time of 0.962119 on 1 procs for 876 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.686034705 -390.687268867 -390.687268867 Force two-norm initial, final = 0.407952 7.70937e-12 Force max component initial, final = 0.378837 7.08004e-12 Final line search alpha, max atom move = 1 7.08004e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81135 | 0.81135 | 0.81135 | 0.0 | 84.33 Neigh | 0.037453 | 0.037453 | 0.037453 | 0.0 | 3.89 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 3.16 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.09 Other | | 0.08195 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 1244991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244991 -390.70271 -390.70271 -84.982241 -101.90548 10.200675 -163.24192 -390.70271 0 1245000 -390.70285 -390.70285 13.934294 21.853315 12.263118 7.6864498 -390.70285 0 1245100 -390.70295 -390.70295 -4.0433574 -3.3841201 -4.7615826 -3.9843694 -390.70295 0 1245200 -390.70296 -390.70296 -0.36446867 -0.57374659 -0.026473058 -0.49318636 -390.70296 0 1245300 -390.70296 -390.70296 -0.087361928 -0.12098669 -0.082653749 -0.058445342 -390.70296 0 1245398 -390.70296 -390.70296 3.2995546e-05 0.00047049685 -0.00035353748 -1.7972732e-05 -390.70296 0 Loop time of 0.385151 on 1 procs for 407 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.702712338 -390.702955808 -390.702955808 Force two-norm initial, final = 0.232142 7.03023e-07 Force max component initial, final = 0.19401 5.59148e-07 Final line search alpha, max atom move = 1 5.59148e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32677 | 0.32677 | 0.32677 | 0.0 | 84.84 Neigh | 0.016512 | 0.016512 | 0.016512 | 0.0 | 4.29 Comm | 0.010666 | 0.010666 | 0.010666 | 0.0 | 2.77 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.10 Other | | 0.03074 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 1245398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245398 -390.69676 -390.69676 4.8320275 -36.670103 39.902621 11.263564 -390.69676 0 1245400 -390.69677 -390.69677 2.0695806 7.1254325 -1.7488037 0.83211289 -390.69677 0 1245500 -390.69678 -390.69678 -0.0069002538 0.0014386587 -0.035139946 0.013000526 -390.69678 0 1245600 -390.69678 -390.69678 -0.030687129 0.00037347815 0.038857763 -0.13129263 -390.69678 0 1245700 -390.69678 -390.69678 -0.034428008 -0.019105397 -0.041881376 -0.04229725 -390.69678 0 1245778 -390.69678 -390.69678 0.0055456098 0.0054027123 0.0057233291 0.0055107881 -390.69678 0 Loop time of 0.352043 on 1 procs for 380 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 = -390.696762889 -390.696782626 -390.696782626 Force two-norm initial, final = 0.0675923 1.18932e-05 Force max component initial, final = 0.047418 6.80092e-06 Final line search alpha, max atom move = 1 6.80092e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3103 | 0.3103 | 0.3103 | 0.0 | 88.14 Neigh | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.67 Comm | 0.0093546 | 0.0093546 | 0.0093546 | 0.0 | 2.66 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.12 Other | | 0.02957 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1245778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245778 -390.67035 -390.67035 85.006918 20.160601 61.102311 173.75784 -390.67035 0 1245800 -390.67067 -390.67067 -2.2202004 -5.8188514 5.2403954 -6.0821452 -390.67067 0 1245900 -390.67072 -390.67072 -0.36331965 -2.8506615 -0.32122473 2.0819273 -390.67072 0 1246000 -390.67072 -390.67072 0.011453224 0.085827328 -0.062177921 0.010710266 -390.67072 0 1246100 -390.67072 -390.67072 -0.012705479 -0.013976407 -0.013682826 -0.010457205 -390.67072 0 1246180 -390.67072 -390.67072 0.0037651927 0.0068868757 -0.0066716399 0.011080342 -390.67072 0 Loop time of 0.374845 on 1 procs for 402 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.670346092 -390.670719114 -390.670719114 Force two-norm initial, final = 0.227475 1.74911e-05 Force max component initial, final = 0.206485 1.31667e-05 Final line search alpha, max atom move = 1 1.31667e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31762 | 0.31762 | 0.31762 | 0.0 | 84.73 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 4.33 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 2.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.11 Other | | 0.03007 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1246180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246180 -390.62983 -390.62983 142.75401 47.683928 61.641161 318.93695 -390.62983 0 1246200 -390.63077 -390.63077 14.235445 22.926008 12.141295 7.6390329 -390.63077 0 1246300 -390.63097 -390.63097 3.6550684 2.4343469 3.9934293 4.5374291 -390.63097 0 1246400 -390.63097 -390.63097 -0.05635922 -0.055130022 -0.10159149 -0.012356153 -390.63097 0 1246500 -390.63098 -390.63098 -0.0082679259 0.049153176 -0.013586405 -0.060370548 -390.63098 0 1246600 -390.63098 -390.63098 0.0013433534 0.0014957451 0.0012496316 0.0012846835 -390.63098 0 1246700 -390.63098 -390.63098 0.00023368862 6.1406593e-05 -1.3431308e-05 0.00065309058 -390.63098 0 1246800 -390.63098 -390.63098 7.2652082e-05 1.9375291e-05 7.0813867e-05 0.00012776709 -390.63098 0 1246900 -390.63098 -390.63098 6.6894223e-07 1.3889625e-06 -2.7569788e-07 8.9356203e-07 -390.63098 0 1246969 -390.63098 -390.63098 5.3052217e-09 4.108775e-09 9.7667645e-09 2.0401255e-09 -390.63098 0 Loop time of 0.769537 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.629831368 -390.630975026 -390.630975026 Force two-norm initial, final = 0.401148 2.41272e-11 Force max component initial, final = 0.37905 1.16109e-11 Final line search alpha, max atom move = 1 1.16109e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64634 | 0.64634 | 0.64634 | 0.0 | 83.99 Neigh | 0.038113 | 0.038113 | 0.038113 | 0.0 | 4.95 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.10 Other | | 0.0622 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 94 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 : 1246969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246969 -390.58708 -390.58708 197.87849 95.278656 56.013867 442.34293 -390.58708 0 1247000 -390.58924 -390.58924 6.4517639 5.802556 12.070066 1.4826694 -390.58924 0 1247100 -390.58945 -390.58945 -1.4767336 -1.4801912 -1.3608268 -1.5891827 -390.58945 0 1247200 -390.58946 -390.58946 -0.53016437 -0.66887472 -0.59605883 -0.32555956 -390.58946 0 1247300 -390.58946 -390.58946 -0.34377857 -0.38528875 -0.39811903 -0.24792792 -390.58946 0 1247400 -390.58946 -390.58946 0.23485628 0.23414114 0.35661217 0.11381553 -390.58946 0 1247500 -390.58946 -390.58946 0.025321798 0.12951347 -0.037569656 -0.015978417 -390.58946 0 1247600 -390.58946 -390.58946 0.0070233685 -0.004077597 0.025546019 -0.00039831638 -390.58946 0 1247700 -390.58946 -390.58946 -0.0019565853 -0.0032763667 -0.0013867299 -0.0012066595 -390.58946 0 1247800 -390.58946 -390.58946 -0.00031116333 -0.0031272955 0.0026083334 -0.00041452786 -390.58946 0 1247900 -390.58946 -390.58946 -3.291369e-06 -3.5423036e-06 -1.3535145e-06 -4.9782888e-06 -390.58946 0 1248000 -390.58946 -390.58946 -2.1972701e-07 -2.1993127e-07 -2.1705376e-07 -2.2219601e-07 -390.58946 0 1248100 -390.58946 -390.58946 9.6363063e-09 6.6276524e-09 -1.7032149e-08 3.9313415e-08 -390.58946 0 1248177 -390.58946 -390.58946 -9.5341264e-10 -9.8843366e-10 -1.2956945e-09 -5.761098e-10 -390.58946 0 Loop time of 1.81924 on 1 procs for 1208 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.587075196 -390.589461439 -390.589461439 Force two-norm initial, final = 0.556688 2.25916e-12 Force max component initial, final = 0.52582 1.54099e-12 Final line search alpha, max atom move = 1 1.54099e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5405 | 1.5405 | 1.5405 | 0.0 | 84.68 Neigh | 0.04064 | 0.04064 | 0.04064 | 0.0 | 2.23 Comm | 0.047742 | 0.047742 | 0.047742 | 0.0 | 2.62 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.07 Other | | 0.1889 | | | 10.38 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 98 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 : 1248177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248177 -390.55535 -390.55535 186.62064 101.35319 43.251904 415.25682 -390.55535 0 1248200 -390.55705 -390.55705 58.110901 64.833223 77.989818 31.509661 -390.55705 0 1248300 -390.55735 -390.55735 1.468862 1.6462343 2.9601223 -0.19977056 -390.55735 0 1248400 -390.55735 -390.55735 0.60628514 0.51167583 0.60083704 0.70634255 -390.55735 0 1248500 -390.55735 -390.55735 -0.088173816 -0.093480458 -0.10135849 -0.069682499 -390.55735 0 1248600 -390.55735 -390.55735 -0.0011684836 0.0010388289 -0.0082446524 0.0037003726 -390.55735 0 1248700 -390.55735 -390.55735 -0.0060861298 -0.013477504 5.1341022e-05 -0.0048322268 -390.55735 0 1248800 -390.55735 -390.55735 0.0053363538 0.0051171876 0.0071444619 0.0037474119 -390.55735 0 1248900 -390.55735 -390.55735 0.0011100325 0.00078048389 -0.0085988215 0.011148435 -390.55735 0 1249000 -390.55735 -390.55735 6.2786881e-05 0.0002079164 -0.00050216626 0.0004826105 -390.55735 0 1249100 -390.55735 -390.55735 6.9868257e-07 4.1417322e-07 5.8663536e-07 1.0952391e-06 -390.55735 0 1249164 -390.55735 -390.55735 9.674099e-08 6.0093686e-07 6.6775164e-08 -3.7748905e-07 -390.55735 0 Loop time of 1.04115 on 1 procs for 987 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555345935 -390.557347461 -390.557347461 Force two-norm initial, final = 0.524274 1.36004e-09 Force max component initial, final = 0.493777 7.14721e-10 Final line search alpha, max atom move = 1 7.14721e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90759 | 0.90759 | 0.90759 | 0.0 | 87.17 Neigh | 0.028865 | 0.028865 | 0.028865 | 0.0 | 2.77 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 2.48 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.0777 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1249164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249164 -390.53094 -390.53094 4.67324 -109.24971 31.685063 91.584368 -390.53094 0 1249200 -390.53098 -390.53098 6.5463892 6.3845647 6.7520937 6.5025092 -390.53098 0 1249300 -390.53099 -390.53099 1.8710846 2.0843177 3.8262287 -0.29729256 -390.53099 0 1249400 -390.53099 -390.53099 0.16593623 0.19278504 0.20743894 0.097584725 -390.53099 0 1249500 -390.53099 -390.53099 0.21864982 0.37996618 0.29066155 -0.014678267 -390.53099 0 1249600 -390.53099 -390.53099 -0.01360473 -0.00064951474 -0.020487573 -0.019677102 -390.53099 0 1249700 -390.53099 -390.53099 -0.00023506146 -0.0016360149 0.0012138853 -0.00028305473 -390.53099 0 1249800 -390.53099 -390.53099 0.00025042417 -0.0040129049 0.003360267 0.0014039105 -390.53099 0 1249900 -390.53099 -390.53099 1.0814996e-06 -3.0479367e-06 -8.8997774e-06 1.5192213e-05 -390.53099 0 1250000 -390.53099 -390.53099 1.7128969e-07 1.1320436e-07 2.2895696e-07 1.7170774e-07 -390.53099 0 1250092 -390.53099 -390.53099 9.1151102e-09 8.6035622e-09 8.9497329e-09 9.7920355e-09 -390.53099 0 Loop time of 0.949671 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530938684 -390.530989598 -390.530989598 Force two-norm initial, final = 0.174049 2.15781e-11 Force max component initial, final = 0.129945 1.16457e-11 Final line search alpha, max atom move = 1 1.16457e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83693 | 0.83693 | 0.83693 | 0.0 | 88.13 Neigh | 0.0041721 | 0.0041721 | 0.0041721 | 0.0 | 0.44 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 2.63 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.11 Other | | 0.08245 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1250092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250092 -390.50462 -390.50462 -73.151678 -214.63816 40.29766 -45.114534 -390.50462 0 1250100 -390.50476 -390.50476 5.0518268 17.449136 2.7146856 -5.0083411 -390.50476 0 1250200 -390.50478 -390.50478 1.0184983 -0.19157279 1.3166887 1.9303791 -390.50478 0 1250300 -390.50478 -390.50478 0.36528481 0.065253259 0.66910279 0.36149839 -390.50478 0 1250400 -390.50478 -390.50478 0.55280003 0.53358773 1.0889322 0.035880175 -390.50478 0 1250500 -390.50478 -390.50478 0.00072269967 -0.0021100401 0.014603159 -0.01032502 -390.50478 0 1250600 -390.50478 -390.50478 0.011433189 0.017741286 0.0097268049 0.006831477 -390.50478 0 1250700 -390.50478 -390.50478 0.00040203607 -0.00043632206 -0.00085276954 0.0024951998 -390.50478 0 1250800 -390.50478 -390.50478 6.2484024e-06 -4.0737512e-05 -5.562436e-05 0.00011510708 -390.50478 0 1250900 -390.50478 -390.50478 -4.5587227e-07 -3.4866612e-07 -5.5618102e-07 -4.6276967e-07 -390.50478 0 1250963 -390.50478 -390.50478 1.5160806e-09 2.0913932e-09 4.101999e-09 -1.6451504e-09 -390.50478 0 Loop time of 1.0754 on 1 procs for 871 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504620511 -390.504778737 -390.504778737 Force two-norm initial, final = 0.268269 2.11269e-11 Force max component initial, final = 0.255298 4.87784e-12 Final line search alpha, max atom move = 1 4.87784e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95041 | 0.95041 | 0.95041 | 0.0 | 88.38 Neigh | 0.0041857 | 0.0041857 | 0.0041857 | 0.0 | 0.39 Comm | 0.023376 | 0.023376 | 0.023376 | 0.0 | 2.17 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.09 Other | | 0.09626 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1250963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250963 -390.47862 -390.47862 -64.665128 -193.02817 38.649728 -39.616944 -390.47862 0 1251000 -390.47875 -390.47875 -0.37384539 -3.538363 2.4195566 -0.0027297279 -390.47875 0 1251100 -390.47875 -390.47875 0.088553412 0.1286341 -0.30409839 0.44112453 -390.47875 0 1251200 -390.47875 -390.47875 -0.013541081 -0.11924613 0.085726678 -0.0071037942 -390.47875 0 1251300 -390.47875 -390.47875 -0.015623912 0.0050326764 0.055260437 -0.10716485 -390.47875 0 1251400 -390.47875 -390.47875 0.0018840174 0.00029776584 0.0036972169 0.0016570694 -390.47875 0 1251500 -390.47875 -390.47875 -0.0076840594 -0.0059538533 -0.0081997817 -0.0088985433 -390.47875 0 1251555 -390.47875 -390.47875 -0.00022097477 -0.00021159932 -0.00024855457 -0.00020277043 -390.47875 0 Loop time of 0.622236 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47862275 -390.478750705 -390.478750705 Force two-norm initial, final = 0.241583 5.14002e-07 Force max component initial, final = 0.229572 2.95543e-07 Final line search alpha, max atom move = 1 2.95543e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54157 | 0.54157 | 0.54157 | 0.0 | 87.04 Neigh | 0.0045075 | 0.0045075 | 0.0045075 | 0.0 | 0.72 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 2.67 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.11 Other | | 0.05873 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1251555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251555 -390.45455 -390.45455 -6.3367348 -80.452041 22.809618 38.632218 -390.45455 0 1251600 -390.45456 -390.45456 -0.32752896 -0.48718203 -0.17068 -0.32472486 -390.45456 0 1251700 -390.45456 -390.45456 -0.007788267 -0.012164958 -0.015770401 0.0045705582 -390.45456 0 1251800 -390.45456 -390.45456 -0.065632199 -0.094304642 -0.06380336 -0.038788595 -390.45456 0 1251900 -390.45456 -390.45456 -0.002717299 -0.007654915 -0.0017465175 0.0012495356 -390.45456 0 1252000 -390.45456 -390.45456 0.0015049983 0.00091478581 0.0012985824 0.0023016268 -390.45456 0 1252100 -390.45456 -390.45456 3.2455786e-05 2.1309911e-05 4.6174393e-05 2.9883054e-05 -390.45456 0 1252200 -390.45456 -390.45456 7.0641134e-06 4.1757631e-05 3.4515778e-05 -5.5081068e-05 -390.45456 0 1252300 -390.45456 -390.45456 5.7536583e-08 1.3592026e-07 -1.0279666e-07 1.3948615e-07 -390.45456 0 1252400 -390.45456 -390.45456 -1.1811265e-08 -2.0332937e-09 -1.7562867e-08 -1.5837635e-08 -390.45456 0 1252500 -390.45456 -390.45456 -5.4979952e-09 -1.8041333e-08 -2.1865315e-09 3.7338789e-09 -390.45456 0 1252507 -390.45456 -390.45456 -4.2828469e-09 -2.2457563e-09 -2.2469729e-09 -8.3558116e-09 -390.45456 0 Loop time of 0.973457 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45454716 -390.454564192 -390.454564192 Force two-norm initial, final = 0.110003 1.22694e-11 Force max component initial, final = 0.0956751 9.93622e-12 Final line search alpha, max atom move = 1 9.93622e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85605 | 0.85605 | 0.85605 | 0.0 | 87.94 Neigh | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.18 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 2.68 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010896 | 0.0010896 | 0.0010896 | 0.0 | 0.11 Other | | 0.08824 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1252507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252507 -390.43406 -390.43406 76.055291 75.877412 5.0036855 147.28477 -390.43406 0 1252600 -390.43421 -390.43421 0.81712213 0.92057861 1.5927057 -0.061917878 -390.43421 0 1252700 -390.43422 -390.43422 -0.10484451 -0.040631578 -0.3046619 0.030759949 -390.43422 0 1252800 -390.43422 -390.43422 -0.044102228 -0.062057454 0.0019625365 -0.072211765 -390.43422 0 1252900 -390.43422 -390.43422 0.14691179 0.04946565 0.17072976 0.22053996 -390.43422 0 1253000 -390.43422 -390.43422 0.0009730115 -0.00067010239 0.0021323908 0.0014567461 -390.43422 0 1253100 -390.43422 -390.43422 6.295823e-06 3.760167e-06 1.0465032e-05 4.6622703e-06 -390.43422 0 1253137 -390.43422 -390.43422 -4.3263537e-06 -1.7548412e-06 -6.5164551e-06 -4.7077647e-06 -390.43422 0 Loop time of 0.66096 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434059212 -390.434215506 -390.434215506 Force two-norm initial, final = 0.199459 9.88156e-09 Force max component initial, final = 0.175152 7.75087e-09 Final line search alpha, max atom move = 1 7.75087e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57071 | 0.57071 | 0.57071 | 0.0 | 86.35 Neigh | 0.012762 | 0.012762 | 0.012762 | 0.0 | 1.93 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 2.73 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.10 Other | | 0.05869 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 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 : 1253137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253137 -390.41918 -390.41918 142.09308 204.55407 -9.9006921 231.62587 -390.41918 0 1253200 -390.41967 -390.41967 -2.0895662 -8.4457206 -7.2982144 9.4752365 -390.41967 0 1253300 -390.41969 -390.41969 -0.70373761 -0.95251455 -0.38572044 -0.77297786 -390.41969 0 1253400 -390.41969 -390.41969 -0.32390284 0.024291371 -0.67954788 -0.31645201 -390.41969 0 1253500 -390.41969 -390.41969 -0.36277602 -0.52645688 -0.12478578 -0.43708539 -390.41969 0 1253600 -390.41969 -390.41969 0.027545326 0.037343567 0.018717703 0.02657471 -390.41969 0 1253700 -390.41969 -390.41969 0.013484049 0.017682959 0.0091370363 0.013632152 -390.41969 0 1253800 -390.41969 -390.41969 0.015288022 0.022180181 0.0091708747 0.014513009 -390.41969 0 1253900 -390.41969 -390.41969 -4.333665e-06 7.7326995e-05 0.00016083825 -0.00025116624 -390.41969 0 1254000 -390.41969 -390.41969 6.1768666e-07 1.376328e-06 -6.2145221e-08 5.3887719e-07 -390.41969 0 1254100 -390.41969 -390.41969 9.0755528e-10 -1.8211922e-09 1.8642866e-09 2.6795715e-09 -390.41969 0 1254200 -390.41969 -390.41969 -3.5303978e-11 -1.400084e-09 -5.0112104e-09 6.3053825e-09 -390.41969 0 1254300 -390.41969 -390.41969 -7.5885457e-10 2.3363651e-09 -1.502973e-09 -3.1099558e-09 -390.41969 0 1254389 -390.41969 -390.41969 2.6781969e-10 -3.2659433e-10 2.8467462e-10 8.4537877e-10 -390.41969 0 Loop time of 1.60152 on 1 procs for 1252 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419178332 -390.419694113 -390.419694113 Force two-norm initial, final = 0.371983 1.4875e-12 Force max component initial, final = 0.27548 1.00548e-12 Final line search alpha, max atom move = 1 1.00548e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 86.38 Neigh | 0.02693 | 0.02693 | 0.02693 | 0.0 | 1.68 Comm | 0.047454 | 0.047454 | 0.047454 | 0.0 | 2.96 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.08 Other | | 0.1422 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 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 : 1254389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254389 -390.41178 -390.41178 154.00128 239.26837 -7.2782126 230.01368 -390.41178 0 1254400 -390.41216 -390.41216 -109.8042 -139.56978 -162.03178 -27.811034 -390.41216 0 1254500 -390.41237 -390.41237 -0.23193013 2.4572001 -1.1577816 -1.9952089 -390.41237 0 1254600 -390.41238 -390.41238 -0.47917669 -0.1078214 -1.0971103 -0.23259834 -390.41238 0 1254700 -390.41238 -390.41238 -0.057862 0.051287335 -0.2842824 0.059409068 -390.41238 0 1254800 -390.41238 -390.41238 -0.0011284389 -0.00065224133 -0.00090656685 -0.0018265086 -390.41238 0 1254900 -390.41238 -390.41238 0.00043384185 0.00038390968 0.00052043263 0.00039718325 -390.41238 0 1255000 -390.41238 -390.41238 -3.5362924e-08 -1.653577e-07 -6.5536577e-07 7.146347e-07 -390.41238 0 1255100 -390.41238 -390.41238 -1.014925e-07 -7.659831e-08 -1.8180267e-07 -4.6076519e-08 -390.41238 0 1255131 -390.41238 -390.41238 1.1872383e-08 1.1316443e-08 5.8176167e-09 1.848309e-08 -390.41238 0 Loop time of 0.687565 on 1 procs for 742 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 = -390.411781958 -390.412377092 -390.412377092 Force two-norm initial, final = 0.398772 2.90958e-11 Force max component initial, final = 0.284631 2.19888e-11 Final line search alpha, max atom move = 1 2.19888e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58042 | 0.58042 | 0.58042 | 0.0 | 84.42 Neigh | 0.031393 | 0.031393 | 0.031393 | 0.0 | 4.57 Comm | 0.020258 | 0.020258 | 0.020258 | 0.0 | 2.95 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.12 Other | | 0.05454 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 76 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 : 1255131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255131 -390.41246 -390.41246 72.191459 132.99781 -0.45853321 84.035098 -390.41246 0 1255200 -390.41253 -390.41253 -0.20117015 -0.13080488 0.027756654 -0.50046223 -390.41253 0 1255300 -390.41253 -390.41253 -0.85173057 -0.46216571 -1.3028442 -0.79018182 -390.41253 0 1255400 -390.41253 -390.41253 -0.091060487 -0.077394517 -0.10181004 -0.093976907 -390.41253 0 1255500 -390.41253 -390.41253 0.21501747 -0.051436391 0.206249 0.49023981 -390.41253 0 1255600 -390.41253 -390.41253 -0.0020454643 0.0023791788 -0.0042168162 -0.0042987556 -390.41253 0 1255700 -390.41253 -390.41253 -0.0002288304 1.4909678e-05 -0.00031721097 -0.00038418991 -390.41253 0 1255800 -390.41253 -390.41253 -7.986286e-05 -0.00012687345 -5.8106079e-05 -5.4609047e-05 -390.41253 0 1255900 -390.41253 -390.41253 -4.6378972e-07 -3.3064745e-07 -6.6859991e-07 -3.9212181e-07 -390.41253 0 1256000 -390.41253 -390.41253 -2.7785675e-09 -1.0777662e-08 1.4307315e-08 -1.1865355e-08 -390.41253 0 1256034 -390.41253 -390.41253 -1.1334257e-09 -1.1097921e-09 -1.1564865e-09 -1.1339986e-09 -390.41253 0 Loop time of 0.945526 on 1 procs for 903 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412463871 -390.412534306 -390.412534306 Force two-norm initial, final = 0.187583 3.36491e-12 Force max component initial, final = 0.158254 1.3764e-12 Final line search alpha, max atom move = 1 1.3764e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81394 | 0.81394 | 0.81394 | 0.0 | 86.08 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 1.19 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 2.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.09557 | | | 10.11 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: 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 = 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 : 1256034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256034 -390.42215 -390.42215 -95.763833 -72.114594 -12.258431 -202.91847 -390.42215 0 1256100 -390.42342 -390.42342 0.79128281 16.263056 -31.769811 17.880604 -390.42342 0 1256200 -390.42348 -390.42348 0.27477923 0.19007419 0.49821959 0.1360439 -390.42348 0 1256300 -390.42348 -390.42348 0.84235634 1.9742097 -0.29791636 0.85077564 -390.42348 0 1256400 -390.42348 -390.42348 -0.029216759 0.23575529 -0.37888411 0.055478542 -390.42348 0 1256500 -390.42348 -390.42348 -0.37170096 -0.36973904 -0.8064839 0.061120053 -390.42348 0 1256600 -390.42348 -390.42348 -0.0077311265 -0.0080918416 -0.0093760294 -0.0057255085 -390.42348 0 1256700 -390.42348 -390.42348 -0.0026821275 -0.0046337624 0.0044076109 -0.0078202311 -390.42348 0 1256800 -390.42348 -390.42348 -6.056915e-07 1.2261166e-05 8.2806549e-06 -2.2358895e-05 -390.42348 0 1256900 -390.42348 -390.42348 -1.1575939e-08 -8.4747592e-09 -1.182354e-08 -1.4429518e-08 -390.42348 0 1257000 -390.42348 -390.42348 -1.3313101e-08 -2.1742621e-08 -2.8091751e-08 9.8950693e-09 -390.42348 0 1257060 -390.42348 -390.42348 -2.3141395e-09 -1.8918621e-09 -1.7736682e-09 -3.2768883e-09 -390.42348 0 Loop time of 1.44507 on 1 procs for 1026 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422147514 -390.423483455 -390.423483455 Force two-norm initial, final = 0.269535 5.06441e-12 Force max component initial, final = 0.241482 3.89984e-12 Final line search alpha, max atom move = 1 3.89984e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2429 | 1.2429 | 1.2429 | 0.0 | 86.01 Neigh | 0.026165 | 0.026165 | 0.026165 | 0.0 | 1.81 Comm | 0.058693 | 0.058693 | 0.058693 | 0.0 | 4.06 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.08 Other | | 0.116 | | | 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: 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 = 52 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 : 1257060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257060 -390.44648 -390.44648 -158.11887 -115.64227 -32.150822 -326.56353 -390.44648 0 1257100 -390.44866 -390.44866 -68.010166 -96.380527 -49.910183 -57.739787 -390.44866 0 1257200 -390.44887 -390.44887 -1.2215384 -1.2354991 -5.1790987 2.7499825 -390.44887 0 1257300 -390.44888 -390.44888 -0.46541141 -0.80195367 -0.76625621 0.17197564 -390.44888 0 1257400 -390.44888 -390.44888 -1.0618076 0.44721979 -2.1766764 -1.4559661 -390.44888 0 1257500 -390.44888 -390.44888 0.05036636 0.033887273 0.048926 0.068285808 -390.44888 0 1257509 -390.44888 -390.44888 -0.15198694 -0.10630608 -0.10475675 -0.24489798 -390.44888 0 Loop time of 0.588568 on 1 procs for 449 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446481388 -390.448881066 -390.448881066 Force two-norm initial, final = 0.43044 0.000370189 Force max component initial, final = 0.388503 0.000291372 Final line search alpha, max atom move = 1 0.000291372 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46088 | 0.46088 | 0.46088 | 0.0 | 78.31 Neigh | 0.03618 | 0.03618 | 0.03618 | 0.0 | 6.15 Comm | 0.041031 | 0.041031 | 0.041031 | 0.0 | 6.97 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.04985 | | | 8.47 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 94 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 : 1257509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257509 -390.47673 -390.47673 -113.01045 -46.938841 -50.435915 -241.65658 -390.47673 0 1257600 -390.47775 -390.47775 53.617407 73.150291 35.35699 52.344941 -390.47775 0 1257700 -390.47777 -390.47777 0.48076966 -0.37969898 1.3857111 0.43629684 -390.47777 0 1257800 -390.47777 -390.47777 0.90464611 1.8036711 0.27963415 0.63063309 -390.47777 0 1257900 -390.47777 -390.47777 0.085210267 0.45624747 -0.054529178 -0.14608749 -390.47777 0 1258000 -390.47777 -390.47777 0.049290823 -0.0018258097 0.089010541 0.060687739 -390.47777 0 1258061 -390.47777 -390.47777 -0.069091665 -0.0052898404 -0.13292629 -0.069058861 -390.47777 0 Loop time of 0.52182 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476729719 -390.477766833 -390.477766833 Force two-norm initial, final = 0.310584 0.000195734 Force max component initial, final = 0.287382 0.000158035 Final line search alpha, max atom move = 1 0.000158035 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43753 | 0.43753 | 0.43753 | 0.0 | 83.85 Neigh | 0.026343 | 0.026343 | 0.026343 | 0.0 | 5.05 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 2.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04239 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 1258061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258061 -390.49811 -390.49811 -61.981692 -1.0175842 -56.003944 -128.92355 -390.49811 0 1258100 -390.49836 -390.49836 5.2199341 7.3554129 3.6640063 4.6403829 -390.49836 0 1258200 -390.49839 -390.49839 1.1917274 1.5930803 1.3079832 0.67411874 -390.49839 0 1258300 -390.49839 -390.49839 -0.2379806 -0.15325569 -0.025812771 -0.53487334 -390.49839 0 1258400 -390.49839 -390.49839 0.33171164 0.1901999 0.16923896 0.63569605 -390.49839 0 1258500 -390.49839 -390.49839 -0.071228125 -0.06160133 -0.060981063 -0.091101981 -390.49839 0 1258600 -390.49839 -390.49839 0.0011462867 -0.0011503635 0.00075247382 0.0038367498 -390.49839 0 1258700 -390.49839 -390.49839 7.9835643e-05 8.3088947e-05 0.0001034241 5.2993878e-05 -390.49839 0 1258800 -390.49839 -390.49839 2.4787985e-07 1.7053596e-07 3.374562e-08 5.3935797e-07 -390.49839 0 1258900 -390.49839 -390.49839 -3.5806886e-10 1.5389598e-09 -1.817487e-09 -7.9567946e-10 -390.49839 0 1258910 -390.49839 -390.49839 -9.8878391e-10 4.614949e-09 -3.09365e-09 -4.4876508e-09 -390.49839 0 Loop time of 0.792081 on 1 procs for 849 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498108809 -390.498386127 -390.498386127 Force two-norm initial, final = 0.172982 1.12724e-11 Force max component initial, final = 0.153284 5.48594e-12 Final line search alpha, max atom move = 1 5.48594e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69218 | 0.69218 | 0.69218 | 0.0 | 87.39 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 1.43 Comm | 0.021049 | 0.021049 | 0.021049 | 0.0 | 2.66 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.11 Other | | 0.06653 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1258910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258910 -390.50463 -390.50463 -0.21269954 47.525417 -42.396362 -5.7671538 -390.50463 0 1259000 -390.50464 -390.50464 0.01800646 0.031934157 -0.0050022113 0.027087435 -390.50464 0 1259100 -390.50464 -390.50464 0.034248867 0.022610741 0.029935589 0.05020027 -390.50464 0 1259200 -390.50464 -390.50464 0.00028428164 -0.00044255074 0.00072075153 0.00057464413 -390.50464 0 1259300 -390.50464 -390.50464 -1.5796116e-05 -1.0513413e-05 2.8051746e-06 -3.9680108e-05 -390.50464 0 1259400 -390.50464 -390.50464 -7.8483248e-09 -9.9324052e-08 -2.3044985e-08 9.8824062e-08 -390.50464 0 1259500 -390.50464 -390.50464 8.530874e-09 7.3340824e-09 3.8423692e-09 1.441617e-08 -390.50464 0 1259565 -390.50464 -390.50464 -1.0994163e-09 -6.4040739e-10 -9.6708014e-10 -1.6907615e-09 -390.50464 0 Loop time of 0.560942 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504633449 -390.504638143 -390.504638143 Force two-norm initial, final = 0.0760675 3.60214e-12 Force max component initial, final = 0.0564988 2.01001e-12 Final line search alpha, max atom move = 1 2.01001e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.69 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.04821 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1259565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259565 -390.49389 -390.49389 65.795467 88.291917 -25.289198 134.38368 -390.49389 0 1259600 -390.49417 -390.49417 -1.7169685 -5.2379742 -1.5139926 1.6010613 -390.49417 0 1259700 -390.4942 -390.4942 -2.2431513 -2.3200945 -2.0149992 -2.3943602 -390.4942 0 1259800 -390.4942 -390.4942 0.23783999 0.32575787 -0.35614432 0.74390642 -390.4942 0 1259900 -390.4942 -390.4942 0.017632728 0.013394289 0.019430871 0.020073025 -390.4942 0 1260000 -390.4942 -390.4942 -0.0079470457 -0.0058424035 -0.0026192336 -0.0153795 -390.4942 0 1260100 -390.4942 -390.4942 0.014254328 0.013606363 0.012155757 0.017000863 -390.4942 0 1260200 -390.4942 -390.4942 -0.0073016926 -0.0055857721 -0.0069386732 -0.0093806325 -390.4942 0 1260300 -390.4942 -390.4942 -0.00056183767 -0.00035788229 -0.0024161743 0.0010885436 -390.4942 0 1260400 -390.4942 -390.4942 -0.00063469786 -0.00054046115 -0.00034285762 -0.0010207748 -390.4942 0 1260488 -390.4942 -390.4942 9.2161133e-06 8.7260459e-06 1.0105865e-05 8.8164291e-06 -390.4942 0 Loop time of 1.08308 on 1 procs for 923 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49388622 -390.49420141 -390.49420141 Force two-norm initial, final = 0.198848 1.91723e-08 Force max component initial, final = 0.159756 1.20165e-08 Final line search alpha, max atom move = 1 1.20165e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96946 | 0.96946 | 0.96946 | 0.0 | 89.51 Neigh | 0.016057 | 0.016057 | 0.016057 | 0.0 | 1.48 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 2.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.09 Other | | 0.073 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 40 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 : 1260488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260488 -390.46715 -390.46715 116.63034 73.581611 1.4295976 274.87981 -390.46715 0 1260500 -390.46818 -390.46818 -13.15708 -24.016619 -6.9941004 -8.4605215 -390.46818 0 1260600 -390.46855 -390.46855 2.2099384 2.2377925 2.2016314 2.1903913 -390.46855 0 1260700 -390.46857 -390.46857 0.57064851 0.81521555 1.4576752 -0.5609452 -390.46857 0 1260800 -390.46857 -390.46857 0.028252723 0.00062182064 -0.0020512255 0.086187573 -390.46857 0 1260891 -390.46857 -390.46857 -0.011406097 -0.015494203 0.019491346 -0.038215433 -390.46857 0 Loop time of 0.67036 on 1 procs for 403 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467150652 -390.468570081 -390.468570081 Force two-norm initial, final = 0.351861 5.44849e-05 Force max component initial, final = 0.326823 4.54329e-05 Final line search alpha, max atom move = 1 4.54329e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55834 | 0.55834 | 0.55834 | 0.0 | 83.29 Neigh | 0.022747 | 0.022747 | 0.022747 | 0.0 | 3.39 Comm | 0.01164 | 0.01164 | 0.01164 | 0.0 | 1.74 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.07 Other | | 0.07711 | | | 11.50 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: 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 = 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 : 1260891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260891 -390.43038 -390.43038 170.05419 85.155266 29.488276 395.51903 -390.43038 0 1260900 -390.43238 -390.43238 210.68038 283.16334 335.80688 13.070914 -390.43238 0 1261000 -390.43338 -390.43338 2.834563 2.7490046 2.564485 3.1901995 -390.43338 0 1261100 -390.43339 -390.43339 -0.18032918 0.17669642 -0.99343076 0.27574679 -390.43339 0 1261200 -390.43339 -390.43339 -1.0729984 -2.0709113 0.35994498 -1.5080291 -390.43339 0 1261300 -390.43339 -390.43339 0.067950913 0.19819514 0.041242614 -0.035585015 -390.43339 0 1261400 -390.43339 -390.43339 0.10937022 0.10690418 0.12020528 0.1010012 -390.43339 0 1261500 -390.43339 -390.43339 0.049908945 0.10368919 0.1015483 -0.05551066 -390.43339 0 1261600 -390.43339 -390.43339 -0.0017099571 0.0014753355 -0.00096502171 -0.005640185 -390.43339 0 1261700 -390.43339 -390.43339 -7.0797963e-05 0.005857469 -0.0033369877 -0.0027328752 -390.43339 0 1261800 -390.43339 -390.43339 1.2657422e-05 9.492705e-06 6.1350648e-06 2.2344497e-05 -390.43339 0 1261900 -390.43339 -390.43339 -4.6230939e-07 -4.3867905e-07 -6.158165e-07 -3.3243263e-07 -390.43339 0 1262000 -390.43339 -390.43339 -1.6205231e-07 -4.2764095e-07 -7.8036857e-08 1.9520874e-08 -390.43339 0 1262100 -390.43339 -390.43339 2.1881056e-09 3.9428694e-09 1.3755641e-09 1.2458832e-09 -390.43339 0 1262102 -390.43339 -390.43339 2.3110601e-09 6.658305e-09 8.2223198e-11 1.9265204e-10 -390.43339 0 Loop time of 1.13918 on 1 procs for 1211 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 = -390.430376926 -390.43338952 -390.43338952 Force two-norm initial, final = 0.503525 8.02528e-12 Force max component initial, final = 0.470389 7.92254e-12 Final line search alpha, max atom move = 1 7.92254e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97644 | 0.97644 | 0.97644 | 0.0 | 85.71 Neigh | 0.033309 | 0.033309 | 0.033309 | 0.0 | 2.92 Comm | 0.031749 | 0.031749 | 0.031749 | 0.0 | 2.79 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.11 Other | | 0.09614 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1262102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262102 -390.38994 -390.38994 154.49275 61.037556 5.2270221 397.21366 -390.38994 0 1262200 -390.393 -390.393 -14.763013 -8.3286878 -24.0414 -11.91895 -390.393 0 1262300 -390.39305 -390.39305 0.51492836 0.55886455 0.47965681 0.50626371 -390.39305 0 1262400 -390.39305 -390.39305 0.2407747 0.18475111 0.45549139 0.082081596 -390.39305 0 1262500 -390.39305 -390.39305 0.086460449 0.20461692 -0.13890429 0.19366872 -390.39305 0 1262590 -390.39305 -390.39305 0.0073779577 0.0074231623 0.0093606539 0.0053500569 -390.39305 0 Loop time of 0.924612 on 1 procs for 488 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389944587 -390.393049936 -390.393049936 Force two-norm initial, final = 0.502105 2.46554e-05 Force max component initial, final = 0.472593 1.11415e-05 Final line search alpha, max atom move = 1 1.11415e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78335 | 0.78335 | 0.78335 | 0.0 | 84.72 Neigh | 0.060869 | 0.060869 | 0.060869 | 0.0 | 6.58 Comm | 0.013671 | 0.013671 | 0.013671 | 0.0 | 1.48 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.06616 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 76 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 : 1262590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262590 -390.34758 -390.34758 146.84515 14.281437 0.9187548 425.33525 -390.34758 0 1262600 -390.35048 -390.35048 -245.1989 -319.70695 -424.0983 8.2085395 -390.35048 0 1262700 -390.35163 -390.35163 -1.1127379 0.74102845 -2.3661156 -1.7131265 -390.35163 0 1262800 -390.35168 -390.35168 -0.94725049 -0.97131766 -0.52151694 -1.3489169 -390.35168 0 1262900 -390.35168 -390.35168 -0.19585545 -0.92146841 0.1954836 0.13841847 -390.35168 0 1263000 -390.35169 -390.35169 -0.50138512 -1.1099667 0.19808446 -0.5922731 -390.35169 0 1263100 -390.35169 -390.35169 -0.332058 -0.26661314 -0.6359757 -0.09358515 -390.35169 0 1263200 -390.35169 -390.35169 -0.021260825 -0.011057572 -0.035209453 -0.017515451 -390.35169 0 1263300 -390.35169 -390.35169 0.004859345 0.0045028771 0.0051412201 0.0049339378 -390.35169 0 1263340 -390.35169 -390.35169 -0.0014498824 -0.0025301275 -0.00037660519 -0.0014429145 -390.35169 0 Loop time of 0.741093 on 1 procs for 750 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347581501 -390.351685327 -390.351685327 Force two-norm initial, final = 0.535582 3.50223e-06 Force max component initial, final = 0.506238 3.01306e-06 Final line search alpha, max atom move = 1 3.01306e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61567 | 0.61567 | 0.61567 | 0.0 | 83.08 Neigh | 0.048053 | 0.048053 | 0.048053 | 0.0 | 6.48 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 2.68 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.05664 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 80 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 : 1263340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263340 -390.30999 -390.30999 155.22698 -22.592149 27.386796 460.88629 -390.30999 0 1263400 -390.3151 -390.3151 -6.066218 22.141813 -22.939303 -17.401165 -390.3151 0 1263500 -390.31534 -390.31534 -2.726219 -2.6054109 -4.729286 -0.84396015 -390.31534 0 1263600 -390.31534 -390.31534 -1.0514982 -1.3141513 -1.8076476 -0.032695729 -390.31534 0 1263700 -390.31535 -390.31535 0.22344349 0.018183288 0.35006201 0.30208518 -390.31535 0 1263800 -390.31535 -390.31535 0.068950022 -0.069566055 0.35009022 -0.073674096 -390.31535 0 1263900 -390.31535 -390.31535 -0.10019787 0.18840458 -0.35526304 -0.13373513 -390.31535 0 1264000 -390.31535 -390.31535 0.11158853 0.11076595 0.15730325 0.066696396 -390.31535 0 1264100 -390.31535 -390.31535 0.013626996 0.0017727357 0.0078099984 0.031298254 -390.31535 0 1264200 -390.31535 -390.31535 -0.0091781209 -0.0072856114 -0.010233432 -0.010015319 -390.31535 0 1264300 -390.31535 -390.31535 0.00066857585 0.0036582243 6.7108712e-05 -0.0017196054 -390.31535 0 1264400 -390.31535 -390.31535 -0.0037016482 -0.0032971294 -0.0036051748 -0.0042026403 -390.31535 0 1264500 -390.31535 -390.31535 3.7891034e-06 -7.4952757e-07 7.4112427e-06 4.7055952e-06 -390.31535 0 1264600 -390.31535 -390.31535 2.2093585e-07 2.5246788e-07 2.1425845e-07 1.9608123e-07 -390.31535 0 1264658 -390.31535 -390.31535 1.4217926e-08 1.6542424e-08 1.1058651e-08 1.5052701e-08 -390.31535 0 Loop time of 1.86747 on 1 procs for 1318 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.30998916 -390.315345631 -390.315345631 Force two-norm initial, final = 0.585248 3.05736e-11 Force max component initial, final = 0.548781 1.97104e-11 Final line search alpha, max atom move = 1 1.97104e-11 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 84.48 Neigh | 0.058864 | 0.058864 | 0.058864 | 0.0 | 3.15 Comm | 0.050526 | 0.050526 | 0.050526 | 0.0 | 2.71 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.07 Other | | 0.1789 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 1264658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264658 -390.27878 -390.27878 104.99581 -38.809848 27.148193 326.64908 -390.27878 0 1264700 -390.28149 -390.28149 -46.96607 -24.986952 -69.44237 -46.468888 -390.28149 0 1264800 -390.28161 -390.28161 -0.19104357 2.2154519 -2.6573927 -0.13118985 -390.28161 0 1264900 -390.28161 -390.28161 -0.65581049 -0.51920228 -0.65991436 -0.78831482 -390.28161 0 1265000 -390.28161 -390.28161 0.015575341 0.028718571 0.060633241 -0.042625788 -390.28161 0 1265100 -390.28161 -390.28161 0.00058648949 -3.504102e-05 -0.0086769287 0.010471438 -390.28161 0 1265200 -390.28161 -390.28161 -0.0090580551 -0.0045703029 -0.0057743196 -0.016829543 -390.28161 0 1265300 -390.28161 -390.28161 -0.0011584805 -0.0032440165 -0.0016105471 0.0013791222 -390.28161 0 1265319 -390.28161 -390.28161 0.00064146492 0.00056430615 0.00075911391 0.00060097469 -390.28161 0 Loop time of 0.700719 on 1 procs for 661 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27878233 -390.28160818 -390.28160818 Force two-norm initial, final = 0.426272 1.66309e-06 Force max component initial, final = 0.389123 9.04437e-07 Final line search alpha, max atom move = 1 9.04437e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60485 | 0.60485 | 0.60485 | 0.0 | 86.32 Neigh | 0.025526 | 0.025526 | 0.025526 | 0.0 | 3.64 Comm | 0.017643 | 0.017643 | 0.017643 | 0.0 | 2.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.05185 | | | 7.40 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 1265319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265319 -390.24159 -390.24159 111.57802 37.615574 22.250881 274.8676 -390.24159 0 1265400 -390.24363 -390.24363 -18.584204 -6.0183625 -29.102281 -20.631969 -390.24363 0 1265500 -390.24365 -390.24365 -1.1829447 -0.1130716 -1.5871538 -1.8486087 -390.24365 0 1265600 -390.24365 -390.24365 -1.4294136 -0.6873951 -1.3144393 -2.2864064 -390.24365 0 1265700 -390.24365 -390.24365 -1.5791491 -4.1520771 1.2817312 -1.8671015 -390.24365 0 1265800 -390.24365 -390.24365 -0.0091294829 0.077225877 -0.046245612 -0.058368713 -390.24365 0 1265900 -390.24365 -390.24365 0.012200574 0.056738503 -0.082797456 0.062660674 -390.24365 0 1266000 -390.24365 -390.24365 -0.0053794394 -0.0015826065 -0.022029623 0.0074739117 -390.24365 0 1266100 -390.24365 -390.24365 -0.0030562702 -0.0029812923 -0.0029546409 -0.0032328773 -390.24365 0 1266200 -390.24365 -390.24365 -5.5625766e-06 -1.3350857e-07 -5.8971344e-06 -1.0657087e-05 -390.24365 0 1266300 -390.24365 -390.24365 -1.6296959e-06 -1.8258988e-06 -1.7057745e-06 -1.3574144e-06 -390.24365 0 1266400 -390.24365 -390.24365 -1.5247557e-08 -1.7514777e-08 -1.8643441e-08 -9.5844534e-09 -390.24365 0 1266500 -390.24365 -390.24365 9.2896663e-09 7.8613501e-09 1.0003696e-08 1.0003953e-08 -390.24365 0 1266510 -390.24365 -390.24365 4.6475913e-09 4.7405976e-09 3.5326581e-09 5.6695181e-09 -390.24365 0 Loop time of 1.20221 on 1 procs for 1191 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241586538 -390.24365324 -390.24365324 Force two-norm initial, final = 0.363208 1.31682e-11 Force max component initial, final = 0.32752 6.75563e-12 Final line search alpha, max atom move = 1 6.75563e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 85.81 Neigh | 0.043931 | 0.043931 | 0.043931 | 0.0 | 3.65 Comm | 0.03099 | 0.03099 | 0.03099 | 0.0 | 2.58 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.10 Other | | 0.0942 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 98 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266510 -390.25334 -390.25334 -100.27135 -0.63683759 -96.654954 -203.52227 -390.25334 0 1266600 -390.25376 -390.25376 -0.43502136 -0.67301946 1.6353096 -2.2673542 -390.25376 0 1266700 -390.25377 -390.25377 0.0084288804 0.014453221 0.091055006 -0.080221585 -390.25377 0 1266800 -390.25377 -390.25377 0.3018287 0.45031745 0.22885851 0.22631014 -390.25377 0 1266900 -390.25377 -390.25377 0.016573831 0.0084225175 0.0067325488 0.034566425 -390.25377 0 1267000 -390.25377 -390.25377 0.035345994 0.044427558 0.02067718 0.040933244 -390.25377 0 1267100 -390.25377 -390.25377 0.017964217 0.0087436975 0.0090304657 0.036118489 -390.25377 0 1267200 -390.25377 -390.25377 0.0018674523 0.0019163677 0.0037433654 -5.7376226e-05 -390.25377 0 1267300 -390.25377 -390.25377 9.2660095e-06 2.5895514e-05 -1.3027243e-05 1.4929757e-05 -390.25377 0 1267400 -390.25377 -390.25377 3.917034e-07 4.7772188e-07 3.0607167e-07 3.9131666e-07 -390.25377 0 1267500 -390.25377 -390.25377 8.0533179e-09 1.4069825e-08 3.5107241e-08 -2.5017112e-08 -390.25377 0 1267539 -390.25377 -390.25377 5.884921e-10 1.3623174e-10 6.7699009e-10 9.5225447e-10 -390.25377 0 Loop time of 0.936267 on 1 procs for 1029 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.253341144 -390.253765755 -390.253765755 Force two-norm initial, final = 0.27326 2.76282e-12 Force max component initial, final = 0.242561 1.1349e-12 Final line search alpha, max atom move = 1 1.1349e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81531 | 0.81531 | 0.81531 | 0.0 | 87.08 Neigh | 0.013486 | 0.013486 | 0.013486 | 0.0 | 1.44 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.73 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.11 Other | | 0.08068 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1267539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267539 -390.21206 -390.21206 167.39416 105.12474 41.686792 355.37093 -390.21206 0 1267600 -390.21467 -390.21467 -16.843997 -14.808185 -25.030252 -10.693554 -390.21467 0 1267700 -390.21473 -390.21473 -1.676299 -4.4291649 -0.45864252 -0.1410897 -390.21473 0 1267800 -390.21473 -390.21473 -0.47615649 -1.0544405 0.015031468 -0.38906046 -390.21473 0 1267900 -390.21473 -390.21473 1.3927532 1.8660176 1.6093092 0.70293266 -390.21473 0 1268000 -390.21473 -390.21473 -0.055814063 -0.061158661 -0.14579035 0.039506822 -390.21473 0 1268100 -390.21473 -390.21473 0.034340875 0.025936345 0.055384458 0.021701821 -390.21473 0 1268200 -390.21473 -390.21473 0.026924408 0.016203714 0.046385995 0.018183516 -390.21473 0 1268300 -390.21473 -390.21473 -0.0060384559 -0.016741087 -0.002878943 0.0015046621 -390.21473 0 1268400 -390.21473 -390.21473 -0.00024866511 -0.0031881934 0.0032248984 -0.00078270037 -390.21473 0 1268500 -390.21473 -390.21473 8.5220325e-05 -0.00048166078 0.0018535891 -0.0011162673 -390.21473 0 1268600 -390.21473 -390.21473 -2.143149e-05 -5.6784704e-05 -4.1297471e-06 -3.3800192e-06 -390.21473 0 1268700 -390.21473 -390.21473 -9.0681766e-08 -4.6051781e-08 -1.2492145e-07 -1.0107206e-07 -390.21473 0 1268800 -390.21473 -390.21473 -1.3545364e-08 -3.0725941e-08 3.5981912e-10 -1.026997e-08 -390.21473 0 1268818 -390.21473 -390.21473 -2.7655085e-09 -1.6774241e-08 1.3315641e-08 -4.8379247e-09 -390.21473 0 Loop time of 1.18779 on 1 procs for 1279 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.212059022 -390.214730817 -390.214730817 Force two-norm initial, final = 0.473933 2.71311e-11 Force max component initial, final = 0.423467 1.99946e-11 Final line search alpha, max atom move = 1 1.99946e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 85.52 Neigh | 0.025694 | 0.025694 | 0.025694 | 0.0 | 2.16 Comm | 0.048309 | 0.048309 | 0.048309 | 0.0 | 4.07 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.03 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.11 Other | | 0.09641 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 1268818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268818 -390.16955 -390.16955 206.93667 132.26139 54.586868 433.96177 -390.16955 0 1268900 -390.17296 -390.17296 -12.956506 -14.247102 -15.574229 -9.0481882 -390.17296 0 1269000 -390.17299 -390.17299 1.5225721 0.95449654 2.5219323 1.0912876 -390.17299 0 1269100 -390.17299 -390.17299 0.75649053 1.8597337 0.34591314 0.063824755 -390.17299 0 1269200 -390.17299 -390.17299 -0.63798148 -0.32063081 -0.56227057 -1.0310431 -390.17299 0 1269300 -390.17299 -390.17299 -0.068398603 -0.13792348 -0.001564572 -0.065707756 -390.17299 0 1269400 -390.17299 -390.17299 -0.20999541 -0.10902526 -0.17351248 -0.34744849 -390.17299 0 1269500 -390.17299 -390.17299 -0.058821263 -0.038262917 -0.080542936 -0.057657935 -390.17299 0 1269600 -390.17299 -390.17299 0.010724791 0.049704279 0.022159176 -0.039689082 -390.17299 0 1269700 -390.17299 -390.17299 0.0012359497 2.6300071e-06 0.00049233567 0.0032128835 -390.17299 0 1269800 -390.17299 -390.17299 0.0035934125 0.0049495488 0.004060169 0.0017705195 -390.17299 0 1269900 -390.17299 -390.17299 -3.5269122e-05 0.0004032884 -0.00061676063 0.00010766487 -390.17299 0 1270000 -390.17299 -390.17299 2.2232486e-06 2.9827557e-06 6.9332004e-06 -3.2462104e-06 -390.17299 0 1270096 -390.17299 -390.17299 -1.0553768e-06 -9.9047138e-07 -1.1020319e-06 -1.0736272e-06 -390.17299 0 Loop time of 1.22874 on 1 procs for 1278 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.169550065 -390.172994481 -390.172994481 Force two-norm initial, final = 0.572495 2.22867e-09 Force max component initial, final = 0.51727 1.314e-09 Final line search alpha, max atom move = 1 1.314e-09 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.058 | 1.058 | 1.058 | 0.0 | 86.10 Neigh | 0.036997 | 0.036997 | 0.036997 | 0.0 | 3.01 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 2.70 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.11 Other | | 0.09898 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270096 -390.12941 -390.12941 245.78548 159.93191 59.590807 517.83373 -390.12941 0 1270100 -390.13012 -390.13012 -122.42193 -348.17174 -412.38023 393.28618 -390.13012 0 1270200 -390.13391 -390.13391 1.6563038 0.058888518 6.899479 -1.9894561 -390.13391 0 1270300 -390.13394 -390.13394 0.017538567 -0.22966234 0.15892669 0.12335134 -390.13394 0 1270400 -390.13394 -390.13394 -0.0021016193 -0.010805814 0.027873406 -0.02337245 -390.13394 0 1270500 -390.13394 -390.13394 0.07196335 0.031665778 0.16791149 0.01631278 -390.13394 0 1270600 -390.13394 -390.13394 -0.0040516427 -0.0061263258 -0.0037326284 -0.0022959739 -390.13394 0 1270674 -390.13394 -390.13394 0.00016655146 7.9935967e-05 0.00017517419 0.00024454423 -390.13394 0 Loop time of 0.600415 on 1 procs for 578 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.129406949 -390.133938248 -390.133938248 Force two-norm initial, final = 0.675674 3.72699e-07 Force max component initial, final = 0.617478 2.91628e-07 Final line search alpha, max atom move = 1 2.91628e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4899 | 0.4899 | 0.4899 | 0.0 | 81.59 Neigh | 0.037303 | 0.037303 | 0.037303 | 0.0 | 6.21 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 2.82 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.11 Other | | 0.05551 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 82 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 : 1270674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270674 -390.09888 -390.09888 265.32695 190.24685 49.650896 556.08309 -390.09888 0 1270700 -390.10325 -390.10325 57.165356 121.74067 82.213347 -32.457953 -390.10325 0 1270800 -390.10401 -390.10401 -3.9454939 1.9117976 -11.848546 -1.8997331 -390.10401 0 1270900 -390.10402 -390.10402 -0.16757738 0.20175362 -0.0089002229 -0.69558555 -390.10402 0 1271000 -390.10402 -390.10402 -0.22341875 -0.068783721 -0.35718227 -0.24429026 -390.10402 0 1271100 -390.10402 -390.10402 -0.23275508 -0.2712702 -0.07456905 -0.35242598 -390.10402 0 1271200 -390.10402 -390.10402 -0.016103448 -0.048759478 0.029708363 -0.029259228 -390.10402 0 1271300 -390.10402 -390.10402 -0.0010890997 -0.0034712539 -0.0011450491 0.001349004 -390.10402 0 1271400 -390.10402 -390.10402 1.1083705e-05 -7.0422022e-05 4.2712374e-05 6.0960764e-05 -390.10402 0 1271500 -390.10402 -390.10402 1.803903e-09 -2.3387294e-09 6.306311e-09 1.4441273e-09 -390.10402 0 1271600 -390.10402 -390.10402 -4.2763243e-08 -2.9731099e-08 -3.7562464e-08 -6.0996165e-08 -390.10402 0 1271700 -390.10402 -390.10402 5.1781204e-09 3.2914609e-09 4.8739502e-09 7.36895e-09 -390.10402 0 1271800 -390.10402 -390.10402 -4.4650881e-09 -5.6034483e-09 -3.3943773e-09 -4.3974385e-09 -390.10402 0 1271817 -390.10402 -390.10402 -1.6511703e-09 -2.1147087e-09 -1.4178622e-09 -1.4209402e-09 -390.10402 0 Loop time of 1.09385 on 1 procs for 1143 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.098883142 -390.104024971 -390.104024971 Force two-norm initial, final = 0.72528 3.57751e-12 Force max component initial, final = 0.663422 2.52412e-12 Final line search alpha, max atom move = 1 2.52412e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93823 | 0.93823 | 0.93823 | 0.0 | 85.77 Neigh | 0.033246 | 0.033246 | 0.033246 | 0.0 | 3.04 Comm | 0.030268 | 0.030268 | 0.030268 | 0.0 | 2.77 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.11 Other | | 0.09069 | | | 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: 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 = 80 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 : 1271817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271817 -390.08196 -390.08196 247.63973 209.52754 27.19527 506.19637 -390.08196 0 1271900 -390.0862 -390.0862 -1.7701459 -5.2816513 -1.1890852 1.1602988 -390.0862 0 1272000 -390.08625 -390.08625 -3.1995215 -5.9061206 -2.9849902 -0.70745368 -390.08625 0 1272100 -390.08626 -390.08626 -0.5884813 -0.098179108 -1.3417472 -0.32551756 -390.08626 0 1272200 -390.08626 -390.08626 -0.016688892 -0.26417842 0.12632012 0.087791623 -390.08626 0 1272300 -390.08626 -390.08626 0.13575271 0.16065092 0.32688813 -0.080280923 -390.08626 0 1272400 -390.08626 -390.08626 0.079009462 -0.041649866 0.15208635 0.1265919 -390.08626 0 1272500 -390.08626 -390.08626 0.0095238143 0.0057965024 0.0023513102 0.02042363 -390.08626 0 1272600 -390.08626 -390.08626 0.0014501687 0.0016240814 0.0018558883 0.00087053655 -390.08626 0 1272643 -390.08626 -390.08626 -0.00022092129 -0.00090742842 0.00028440553 -3.9740975e-05 -390.08626 0 Loop time of 0.785765 on 1 procs for 826 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.081961676 -390.086256039 -390.086256039 Force two-norm initial, final = 0.67109 1.24843e-06 Force max component initial, final = 0.604273 1.08369e-06 Final line search alpha, max atom move = 1 1.08369e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 84.06 Neigh | 0.033488 | 0.033488 | 0.033488 | 0.0 | 4.26 Comm | 0.022977 | 0.022977 | 0.022977 | 0.0 | 2.92 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.11 Other | | 0.06776 | | | 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: 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 = 76 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 : 1272643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272643 -390.07611 -390.07611 189.65826 192.82342 2.4579215 373.69343 -390.07611 0 1272700 -390.07831 -390.07831 2.9339618 13.314505 -17.721234 13.208614 -390.07831 0 1272800 -390.07839 -390.07839 0.25639719 -0.24829781 0.30231254 0.71517684 -390.07839 0 1272900 -390.07839 -390.07839 0.18170096 0.63706031 -0.049140232 -0.0428172 -390.07839 0 1273000 -390.07839 -390.07839 -0.9309074 -1.0814694 -1.0314771 -0.67977578 -390.07839 0 1273100 -390.07839 -390.07839 0.026390437 0.028127784 0.02095283 0.030090697 -390.07839 0 1273200 -390.07839 -390.07839 -0.0014508322 -0.00092240603 -0.0033135314 -0.00011655916 -390.07839 0 1273300 -390.07839 -390.07839 -0.0040962166 -0.0025508984 -0.01163285 0.0018950983 -390.07839 0 1273400 -390.07839 -390.07839 0.0018397418 0.0012599632 0.0016183497 0.0026409126 -390.07839 0 1273500 -390.07839 -390.07839 5.4787392e-06 9.3784893e-06 1.4758783e-05 -7.7010544e-06 -390.07839 0 1273600 -390.07839 -390.07839 3.5920357e-07 -5.0258284e-07 -1.2247699e-06 2.8049635e-06 -390.07839 0 1273700 -390.07839 -390.07839 -7.0215573e-07 -9.4303724e-07 -5.011424e-07 -6.6228754e-07 -390.07839 0 1273783 -390.07839 -390.07839 -4.1125096e-08 -3.7840583e-08 -5.4299805e-08 -3.1234899e-08 -390.07839 0 Loop time of 1.06468 on 1 procs for 1140 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076114015 -390.078393661 -390.078393661 Force two-norm initial, final = 0.512511 8.93105e-11 Force max component initial, final = 0.446364 6.48961e-11 Final line search alpha, max atom move = 1 6.48961e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90351 | 0.90351 | 0.90351 | 0.0 | 84.86 Neigh | 0.029096 | 0.029096 | 0.029096 | 0.0 | 2.73 Comm | 0.028611 | 0.028611 | 0.028611 | 0.0 | 2.69 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.11 Other | | 0.1021 | | | 9.59 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: 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 = 45 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 : 1273783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273783 -390.07531 -390.07531 103.47274 133.20549 -19.4598 196.67254 -390.07531 0 1273800 -390.07576 -390.07576 -63.772815 -92.993446 -18.497177 -79.827823 -390.07576 0 1273900 -390.07589 -390.07589 2.0217914 2.1505081 2.3296129 1.5852533 -390.07589 0 1274000 -390.0759 -390.0759 0.15624915 0.022237458 0.16604842 0.28046157 -390.0759 0 1274100 -390.0759 -390.0759 -0.01190078 -0.048993962 -0.051513816 0.064805438 -390.0759 0 1274200 -390.0759 -390.0759 -0.013896912 -0.0019310072 -0.012981484 -0.026778244 -390.0759 0 1274249 -390.0759 -390.0759 0.00010539061 -0.00025418965 -8.2771962e-06 0.00057863869 -390.0759 0 Loop time of 0.423976 on 1 procs for 466 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 = -390.075310385 -390.075902812 -390.075902812 Force two-norm initial, final = 0.289085 7.77411e-07 Force max component initial, final = 0.235024 6.915e-07 Final line search alpha, max atom move = 1 6.915e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35529 | 0.35529 | 0.35529 | 0.0 | 83.80 Neigh | 0.01997 | 0.01997 | 0.01997 | 0.0 | 4.71 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 2.91 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.03583 | | | 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: 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 = 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 : 1274249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274249 -390.07594 -390.07594 3.9203626 41.069032 -42.795853 13.487909 -390.07594 0 1274300 -390.07595 -390.07595 0.53492154 0.41339141 0.49698161 0.6943916 -390.07595 0 1274400 -390.07595 -390.07595 -0.018886536 -0.080060383 -0.065283495 0.088684271 -390.07595 0 1274500 -390.07595 -390.07595 -0.0090955418 -0.014980273 -0.015687628 0.003381275 -390.07595 0 1274600 -390.07595 -390.07595 0.00094509234 0.0023765023 0.0017467806 -0.0012880058 -390.07595 0 1274700 -390.07595 -390.07595 -2.0002239e-05 0.0023449087 -0.001441974 -0.00096294142 -390.07595 0 1274800 -390.07595 -390.07595 -5.0439284e-07 -1.9918184e-05 1.1399463e-05 7.0055425e-06 -390.07595 0 1274900 -390.07595 -390.07595 -8.1372593e-08 5.8217198e-07 -4.9507316e-07 -3.3121659e-07 -390.07595 0 1275000 -390.07595 -390.07595 -1.8544847e-09 -3.2178031e-09 -5.3396947e-11 -2.2922541e-09 -390.07595 0 1275091 -390.07595 -390.07595 -1.6581938e-10 -1.0443929e-09 1.2821014e-10 4.187246e-10 -390.07595 0 Loop time of 0.87629 on 1 procs for 842 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075942726 -390.075948079 -390.075948079 Force two-norm initial, final = 0.0728679 1.7859e-12 Force max component initial, final = 0.0511531 1.24827e-12 Final line search alpha, max atom move = 1 1.24827e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79165 | 0.79165 | 0.79165 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 2.24 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.10 Other | | 0.06397 | | | 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: 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 : 1275091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275091 -390.07804 -390.07804 -92.719505 -48.861961 -62.062009 -167.23454 -390.07804 0 1275100 -390.07841 -390.07841 90.569469 105.84641 83.725617 82.136379 -390.07841 0 1275200 -390.07867 -390.07867 -1.8100593 -2.9202989 -0.47329642 -2.0365825 -390.07867 0 1275300 -390.07868 -390.07868 0.32963745 0.24329792 0.34718019 0.39843423 -390.07868 0 1275400 -390.07868 -390.07868 0.37044075 0.69969335 0.13620012 0.27542879 -390.07868 0 1275500 -390.07868 -390.07868 0.052012493 -0.046142629 0.16252871 0.039651394 -390.07868 0 1275600 -390.07868 -390.07868 0.0085769837 -0.010064651 0.06892336 -0.033127758 -390.07868 0 1275700 -390.07868 -390.07868 0.047664852 0.087799746 0.013334208 0.041860601 -390.07868 0 1275800 -390.07868 -390.07868 0.013042349 0.014848103 0.017851852 0.0064270912 -390.07868 0 1275900 -390.07868 -390.07868 -0.011144627 -0.004133444 -0.016923624 -0.012376812 -390.07868 0 1276000 -390.07868 -390.07868 -0.00056154196 -0.0051605882 0.0037687806 -0.00029281828 -390.07868 0 1276100 -390.07868 -390.07868 -0.00011876852 -0.00046373851 -0.00020285747 0.00031029041 -390.07868 0 1276200 -390.07868 -390.07868 1.4518032e-06 -7.7183294e-05 2.8027198e-05 5.3511506e-05 -390.07868 0 1276300 -390.07868 -390.07868 3.9748981e-07 5.8506452e-07 4.0713757e-07 2.0026734e-07 -390.07868 0 1276400 -390.07868 -390.07868 4.936643e-08 6.1436526e-08 5.3295374e-08 3.3367391e-08 -390.07868 0 1276486 -390.07868 -390.07868 -1.3654408e-09 -1.4307664e-09 -1.2601837e-09 -1.4053724e-09 -390.07868 0 Loop time of 1.43384 on 1 procs for 1395 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.078038703 -390.078675718 -390.078675718 Force two-norm initial, final = 0.227725 4.03487e-12 Force max component initial, final = 0.199892 1.70979e-12 Final line search alpha, max atom move = 1 1.70979e-12 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 84.98 Neigh | 0.024969 | 0.024969 | 0.024969 | 0.0 | 1.74 Comm | 0.063159 | 0.063159 | 0.063159 | 0.0 | 4.40 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.10 Other | | 0.1255 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 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 : 1276486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276486 -390.08497 -390.08497 -176.76781 -113.19372 -76.335629 -340.77408 -390.08497 0 1276500 -390.08666 -390.08666 27.247257 22.246505 40.110875 19.38439 -390.08666 0 1276600 -390.08735 -390.08735 2.9893203 2.2849197 4.4307789 2.2522622 -390.08735 0 1276700 -390.08738 -390.08738 0.18538419 0.45758128 0.41463948 -0.31606817 -390.08738 0 1276800 -390.08738 -390.08738 -0.16206651 0.40984294 -0.15018146 -0.74586103 -390.08738 0 1276900 -390.08738 -390.08738 -0.0037736234 -0.00015070029 -0.11530886 0.10413869 -390.08738 0 1277000 -390.08738 -390.08738 -0.0070982589 0.00011542852 0.031038244 -0.052448449 -390.08738 0 1277100 -390.08738 -390.08738 -0.0030095232 -0.01094254 -0.00077454443 0.0026885145 -390.08738 0 1277200 -390.08738 -390.08738 -5.4924917e-05 -0.0048853643 0.0042197216 0.00050086796 -390.08738 0 1277300 -390.08738 -390.08738 -5.7036142e-07 1.8134788e-06 4.8977345e-07 -4.0143365e-06 -390.08738 0 1277400 -390.08738 -390.08738 4.0164569e-09 3.9216882e-09 5.8739294e-09 2.253753e-09 -390.08738 0 1277500 -390.08738 -390.08738 -1.3041592e-09 3.0778899e-09 -4.5399901e-09 -2.4503775e-09 -390.08738 0 1277549 -390.08738 -390.08738 2.0309806e-11 5.2520257e-09 3.8861016e-10 -5.5797064e-09 -390.08738 0 Loop time of 1.21107 on 1 procs for 1063 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.084970343 -390.087377424 -390.087377424 Force two-norm initial, final = 0.450369 9.33362e-12 Force max component initial, final = 0.407224 6.6672e-12 Final line search alpha, max atom move = 1 6.6672e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 85.70 Neigh | 0.040196 | 0.040196 | 0.040196 | 0.0 | 3.32 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 2.41 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.09 Other | | 0.1023 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 98 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 : 1277549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277549 -390.10237 -390.10237 -241.45722 -153.11146 -89.133682 -482.12651 -390.10237 0 1277600 -390.10648 -390.10648 -4.6534167 -4.0632445 -4.1780362 -5.7189694 -390.10648 0 1277700 -390.10689 -390.10689 -1.4421492 -9.7947508 3.8844928 1.5838105 -390.10689 0 1277800 -390.1069 -390.1069 -1.1551927 -2.4278112 0.38453693 -1.422304 -390.1069 0 1277900 -390.1069 -390.1069 -0.11575928 -0.085526644 -0.10572165 -0.15602956 -390.1069 0 1278000 -390.1069 -390.1069 0.070268083 0.14630892 -0.010968445 0.075463776 -390.1069 0 1278100 -390.1069 -390.1069 0.016686619 -0.017387454 0.034416004 0.033031305 -390.1069 0 1278200 -390.1069 -390.1069 0.0085652764 0.0090447459 0.0068583986 0.0097926846 -390.1069 0 1278298 -390.1069 -390.1069 0.0016196125 0.0031023595 0.0011117615 0.00064471644 -390.1069 0 Loop time of 0.752736 on 1 procs for 749 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.102366651 -390.106900012 -390.106900012 Force two-norm initial, final = 0.630009 6.60687e-06 Force max component initial, final = 0.57587 3.70364e-06 Final line search alpha, max atom move = 1 3.70364e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64676 | 0.64676 | 0.64676 | 0.0 | 85.92 Neigh | 0.029837 | 0.029837 | 0.029837 | 0.0 | 3.96 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.67 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.11 Other | | 0.05509 | | | 7.32 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 1278298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278298 -390.13423 -390.13423 -283.73408 -177.17932 -101.60328 -572.41965 -390.13423 0 1278300 -390.13446 -390.13446 -50.207743 -79.643232 -92.057137 21.07714 -390.13446 0 1278400 -390.13989 -390.13989 -29.620841 -21.659209 -29.229741 -37.973572 -390.13989 0 1278500 -390.13992 -390.13992 -0.91205118 0.59429322 -1.0994203 -2.2310265 -390.13992 0 1278600 -390.13992 -390.13992 -0.31088163 -0.17319668 0.17041993 -0.92986813 -390.13992 0 1278700 -390.13992 -390.13992 -0.67190878 -0.091205909 -0.91026804 -1.0142524 -390.13992 0 1278800 -390.13992 -390.13992 -0.2366955 0.14844 -0.53569196 -0.32283455 -390.13992 0 1278900 -390.13992 -390.13992 -0.064922404 -0.13313922 0.029526588 -0.091154582 -390.13992 0 1279000 -390.13992 -390.13992 -0.0028416425 -0.0025384152 -0.0029790272 -0.0030074851 -390.13992 0 1279100 -390.13992 -390.13992 -2.0009858e-06 5.4248521e-05 4.6580047e-05 -0.00010683153 -390.13992 0 1279200 -390.13992 -390.13992 -4.1407195e-07 -5.5182064e-07 -3.3863172e-07 -3.5176349e-07 -390.13992 0 1279300 -390.13992 -390.13992 -4.8103684e-10 -6.2710195e-09 -4.2205528e-09 9.0484618e-09 -390.13992 0 1279400 -390.13992 -390.13992 -2.222077e-09 -2.5545256e-09 -2.0667113e-09 -2.0449942e-09 -390.13992 0 1279405 -390.13992 -390.13992 -5.2013388e-10 3.2529796e-10 9.1212599e-10 -2.7978256e-09 -390.13992 0 Loop time of 1.36241 on 1 procs for 1107 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.134234473 -390.139918603 -390.139918603 Force two-norm initial, final = 0.745703 3.71936e-12 Force max component initial, final = 0.683301 3.33945e-12 Final line search alpha, max atom move = 1 3.33945e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 85.54 Neigh | 0.038478 | 0.038478 | 0.038478 | 0.0 | 2.82 Comm | 0.03003 | 0.03003 | 0.03003 | 0.0 | 2.20 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.09 Other | | 0.1271 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 60 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 : 1279405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279405 -390.17914 -390.17914 -298.26034 -184.4932 -107.63809 -602.64974 -390.17914 0 1279500 -390.18454 -390.18454 17.104663 0.75015059 29.259105 21.304734 -390.18454 0 1279600 -390.18458 -390.18458 1.0570897 1.0367187 0.81103154 1.323519 -390.18458 0 1279700 -390.18458 -390.18458 0.59369519 0.59050439 0.83392025 0.35666095 -390.18458 0 1279800 -390.18458 -390.18458 0.49093892 1.0976394 0.1763076 0.19886973 -390.18458 0 1279900 -390.18458 -390.18458 0.026288058 0.023237667 0.010496772 0.045129736 -390.18458 0 1280000 -390.18458 -390.18458 0.016043083 0.018009332 0.016129634 0.013990282 -390.18458 0 1280100 -390.18458 -390.18458 0.0022759879 0.0025660581 0.0027475259 0.0015143796 -390.18458 0 1280200 -390.18458 -390.18458 1.5771164e-05 1.5606286e-05 1.1564462e-05 2.0142744e-05 -390.18458 0 1280300 -390.18458 -390.18458 5.3352523e-08 -1.0831103e-08 2.0024265e-07 -2.9353982e-08 -390.18458 0 1280343 -390.18458 -390.18458 -4.4845039e-09 -2.4371175e-09 -6.2110451e-09 -4.8053491e-09 -390.18458 0 Loop time of 1.17976 on 1 procs for 938 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.1791428 -390.184578465 -390.184578465 Force two-norm initial, final = 0.784518 1.2134e-11 Force max component initial, final = 0.718932 7.40541e-12 Final line search alpha, max atom move = 1 7.40541e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97609 | 0.97609 | 0.97609 | 0.0 | 82.74 Neigh | 0.072862 | 0.072862 | 0.072862 | 0.0 | 6.18 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 2.30 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.09 Other | | 0.1024 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 80 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 : 1280343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280343 -390.23153 -390.23153 -285.84255 -175.14038 -100.64435 -581.74293 -390.23153 0 1280400 -390.23589 -390.23589 0.63460492 -0.6298778 5.0428205 -2.509128 -390.23589 0 1280500 -390.23603 -390.23603 -0.25042289 -0.1126261 -0.58223415 -0.056408425 -390.23603 0 1280600 -390.23603 -390.23603 0.097459187 0.17917077 0.25016394 -0.13695715 -390.23603 0 1280700 -390.23603 -390.23603 -0.0089083676 -0.0074393926 -0.0053668282 -0.013918882 -390.23603 0 1280773 -390.23603 -390.23603 -3.1504319e-05 -0.0047804926 0.0007509671 0.0039350125 -390.23603 0 Loop time of 0.456272 on 1 procs for 430 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.231526153 -390.236032121 -390.236032121 Force two-norm initial, final = 0.755628 7.98878e-06 Force max component initial, final = 0.693595 5.69715e-06 Final line search alpha, max atom move = 1 5.69715e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37446 | 0.37446 | 0.37446 | 0.0 | 82.07 Neigh | 0.02849 | 0.02849 | 0.02849 | 0.0 | 6.24 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 2.99 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.10 Other | | 0.0391 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 62 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 : 1280773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280773 -390.28591 -390.28591 -256.21458 -150.36013 -80.447402 -537.83621 -390.28591 0 1280800 -390.28943 -390.28943 175.86419 260.90064 108.48125 158.21068 -390.28943 0 1280900 -390.2897 -390.2897 -16.842634 -21.26806 -14.601151 -14.658691 -390.2897 0 1281000 -390.28972 -390.28972 0.59140882 0.85044899 1.2106491 -0.28687164 -390.28972 0 1281100 -390.28972 -390.28972 0.63920416 1.5125643 0.054307879 0.3507403 -390.28972 0 1281200 -390.28972 -390.28972 -0.134626 -0.15926159 -0.15804216 -0.086574255 -390.28972 0 1281300 -390.28972 -390.28972 -0.13985998 -0.16850666 -0.019238792 -0.2318345 -390.28972 0 1281400 -390.28972 -390.28972 -0.090003915 -0.079581888 -0.056223779 -0.13420608 -390.28972 0 1281500 -390.28972 -390.28972 0.0073966484 -0.21760451 0.15138744 0.088407016 -390.28972 0 1281580 -390.28972 -390.28972 -0.0042226322 -0.025510413 0.0072317166 0.0056107997 -390.28972 0 Loop time of 1.06137 on 1 procs for 807 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285912119 -390.289724725 -390.289724725 Force two-norm initial, final = 0.693412 3.37941e-05 Force max component initial, final = 0.640936 3.0389e-05 Final line search alpha, max atom move = 1 3.0389e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90687 | 0.90687 | 0.90687 | 0.0 | 85.44 Neigh | 0.02949 | 0.02949 | 0.02949 | 0.0 | 2.78 Comm | 0.02292 | 0.02292 | 0.02292 | 0.0 | 2.16 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.08 Other | | 0.101 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1281580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281580 -390.3406 -390.3406 -240.29479 -108.06034 -65.917888 -546.90615 -390.3406 0 1281600 -390.34461 -390.34461 -99.25822 -5.003333 -187.00018 -105.77114 -390.34461 0 1281700 -390.34514 -390.34514 12.983289 0.31775026 27.267899 11.364218 -390.34514 0 1281800 -390.34515 -390.34515 1.0624974 0.57731238 2.4261272 0.18405272 -390.34515 0 1281900 -390.34515 -390.34515 1.3868694 3.3107549 0.35508162 0.49477178 -390.34515 0 1282000 -390.34515 -390.34515 0.48525718 0.42698 0.97560143 0.053190118 -390.34515 0 1282100 -390.34515 -390.34515 0.23706089 0.24823822 0.15939094 0.3035535 -390.34515 0 1282200 -390.34515 -390.34515 0.35427409 0.38745313 0.43574633 0.23962281 -390.34515 0 1282300 -390.34515 -390.34515 -0.27042367 -0.25482683 -0.11952169 -0.43692248 -390.34515 0 1282375 -390.34515 -390.34515 0.00090299527 -0.031200747 0.046681412 -0.012771679 -390.34515 0 Loop time of 0.971894 on 1 procs for 795 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340602541 -390.345148686 -390.345148686 Force two-norm initial, final = 0.692006 8.52692e-05 Force max component initial, final = 0.651473 5.55811e-05 Final line search alpha, max atom move = 1 5.55811e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 83.28 Neigh | 0.026634 | 0.026634 | 0.026634 | 0.0 | 2.74 Comm | 0.033685 | 0.033685 | 0.033685 | 0.0 | 3.47 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.08 Other | | 0.1012 | | | 10.41 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 61 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 : 1282375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282375 -390.40111 -390.40111 -257.00364 -49.303318 -67.374909 -654.33268 -390.40111 0 1282400 -390.40738 -390.40738 -33.37389 -3.6062439 -47.157682 -49.357743 -390.40738 0 1282500 -390.40827 -390.40827 2.4659621 7.7303643 2.6918681 -3.0243461 -390.40827 0 1282600 -390.40829 -390.40829 -1.3001503 -2.259953 0.61794262 -2.2584404 -390.40829 0 1282700 -390.40829 -390.40829 -0.95843907 -0.62122607 -1.9895699 -0.26452122 -390.40829 0 1282800 -390.40829 -390.40829 0.1927666 0.17839782 0.030375591 0.36952638 -390.40829 0 1282900 -390.40829 -390.40829 0.031117776 0.019200939 0.044841351 0.029311039 -390.40829 0 1283000 -390.40829 -390.40829 0.18571461 0.036601563 0.35911786 0.16142441 -390.40829 0 1283100 -390.40829 -390.40829 -0.013360902 0.0051594283 0.027605819 -0.072847953 -390.40829 0 1283200 -390.40829 -390.40829 -0.0023572345 0.0054874327 -0.0072839734 -0.0052751628 -390.40829 0 1283300 -390.40829 -390.40829 -0.0059723418 -0.0088965676 -0.022297574 0.013277116 -390.40829 0 1283400 -390.40829 -390.40829 -0.0099561083 -0.0056367176 -0.0088576547 -0.015373952 -390.40829 0 1283500 -390.40829 -390.40829 -0.00012990779 -0.00016381418 -0.00010724947 -0.00011865971 -390.40829 0 1283600 -390.40829 -390.40829 9.2858694e-09 -3.1199136e-07 -4.3634648e-08 3.8348362e-07 -390.40829 0 1283700 -390.40829 -390.40829 -1.6355134e-08 3.8935126e-09 -2.6432633e-09 -5.0315651e-08 -390.40829 0 1283800 -390.40829 -390.40829 1.5012423e-09 1.627086e-09 1.6279515e-09 1.2486893e-09 -390.40829 0 1283853 -390.40829 -390.40829 3.686857e-10 7.4753887e-10 -1.5313969e-09 1.8899151e-09 -390.40829 0 Loop time of 1.71103 on 1 procs for 1478 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401107487 -390.408294584 -390.408294584 Force two-norm initial, final = 0.815289 3.25885e-12 Force max component initial, final = 0.779097 2.25058e-12 Final line search alpha, max atom move = 1 2.25058e-12 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4985 | 1.4985 | 1.4985 | 0.0 | 87.58 Neigh | 0.032558 | 0.032558 | 0.032558 | 0.0 | 1.90 Comm | 0.039619 | 0.039619 | 0.039619 | 0.0 | 2.32 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.09 Other | | 0.1384 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 88 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 : 1283853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283853 -390.47231 -390.47231 -209.98245 -22.603938 -24.132554 -583.21087 -390.47231 0 1283900 -390.47709 -390.47709 0.45313675 -4.3413573 3.1210202 2.5797473 -390.47709 0 1284000 -390.47728 -390.47728 4.1799126 4.5680638 3.3801899 4.5914841 -390.47728 0 1284100 -390.47729 -390.47729 0.28128927 0.10247824 0.4077525 0.33363707 -390.47729 0 1284200 -390.47729 -390.47729 0.32032944 0.55528657 -0.072981827 0.47868359 -390.47729 0 1284300 -390.47729 -390.47729 0.40116953 -0.13013837 0.82853918 0.50510778 -390.47729 0 1284400 -390.47729 -390.47729 -0.037712383 -0.03636717 -0.042297061 -0.034472918 -390.47729 0 1284500 -390.47729 -390.47729 0.0015830066 -0.0051491797 0.011026401 -0.001128201 -390.47729 0 1284535 -390.47729 -390.47729 -0.00022324714 0.0051431959 0.0030454562 -0.0088583934 -390.47729 0 Loop time of 0.699451 on 1 procs for 682 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 = -390.472312491 -390.477288978 -390.477288978 Force two-norm initial, final = 0.722767 1.28007e-05 Force max component initial, final = 0.69407 1.05443e-05 Final line search alpha, max atom move = 1 1.05443e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58108 | 0.58108 | 0.58108 | 0.0 | 83.08 Neigh | 0.040236 | 0.040236 | 0.040236 | 0.0 | 5.75 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 2.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.05721 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284535 -390.53999 -390.53999 -155.67974 -38.021707 16.077818 -445.09533 -390.53999 0 1284600 -390.54264 -390.54264 7.3655982 3.6290514 15.137815 3.3299278 -390.54264 0 1284700 -390.54266 -390.54266 -2.2762452 -1.179617 -3.7817033 -1.8674154 -390.54266 0 1284800 -390.54266 -390.54266 -2.5901815 2.8485393 -7.6622803 -2.9568036 -390.54266 0 1284900 -390.54266 -390.54266 -0.098868232 -0.27006851 -0.018622502 -0.0079136858 -390.54266 0 1285000 -390.54266 -390.54266 0.000875355 0.033905622 0.022456453 -0.05373601 -390.54266 0 1285100 -390.54266 -390.54266 0.0042411925 0.00075766585 0.0011531148 0.010812797 -390.54266 0 1285200 -390.54266 -390.54266 -5.1304041e-05 -0.00013426315 -0.00011598231 9.6333335e-05 -390.54266 0 1285300 -390.54266 -390.54266 9.5609363e-07 -6.423469e-07 4.6359638e-06 -1.125336e-06 -390.54266 0 1285381 -390.54266 -390.54266 1.5472908e-08 1.033448e-08 1.1680907e-08 2.4403336e-08 -390.54266 0 Loop time of 0.893318 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53998879 -390.542662733 -390.542662733 Force two-norm initial, final = 0.552523 3.80808e-11 Force max component initial, final = 0.529521 2.90377e-11 Final line search alpha, max atom move = 1 2.90377e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76418 | 0.76418 | 0.76418 | 0.0 | 85.54 Neigh | 0.028636 | 0.028636 | 0.028636 | 0.0 | 3.21 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 2.71 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.11 Other | | 0.07513 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 58 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 : 1285381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285381 -390.59596 -390.59596 -132.19028 -61.603307 20.910417 -355.87796 -390.59596 0 1285400 -390.59744 -390.59744 -6.5697343 -10.16373 -9.9182358 0.37276235 -390.59744 0 1285500 -390.59769 -390.59769 3.4659588 10.415113 -2.3463736 2.3291373 -390.59769 0 1285600 -390.59769 -390.59769 0.59391863 0.91203639 0.52272087 0.34699864 -390.59769 0 1285700 -390.59769 -390.59769 0.3179124 0.02711814 0.30145624 0.62516283 -390.59769 0 1285800 -390.59769 -390.59769 -0.1104113 -0.19596431 0.10432345 -0.23959306 -390.59769 0 1285900 -390.59769 -390.59769 -0.045362159 -0.016792696 -0.043336698 -0.075957084 -390.59769 0 1286000 -390.59769 -390.59769 -0.028752795 -0.033624032 -0.040449993 -0.012184359 -390.59769 0 1286100 -390.59769 -390.59769 0.040267383 0.0390325 0.0307805 0.050989148 -390.59769 0 1286200 -390.59769 -390.59769 0.00018013078 -0.00023871457 0.00025659068 0.00052251623 -390.59769 0 1286300 -390.59769 -390.59769 1.0829105e-07 6.2717623e-07 -5.6925718e-06 5.3902687e-06 -390.59769 0 1286400 -390.59769 -390.59769 -6.2406447e-10 -5.3021555e-08 -5.0986863e-08 1.0213622e-07 -390.59769 0 1286500 -390.59769 -390.59769 -2.1242509e-08 -1.7208396e-08 -1.9733941e-08 -2.6785191e-08 -390.59769 0 1286600 -390.59769 -390.59769 1.7876933e-09 -7.5969198e-09 1.2872435e-08 8.7565069e-11 -390.59769 0 1286700 -390.59769 -390.59769 7.6159839e-09 2.1252937e-09 1.4450125e-08 6.2725328e-09 -390.59769 0 1286753 -390.59769 -390.59769 -4.0225133e-10 3.5292246e-09 1.1121554e-09 -5.848134e-09 -390.59769 0 Loop time of 1.55389 on 1 procs for 1372 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.595961304 -390.597691437 -390.597691437 Force two-norm initial, final = 0.445703 8.39886e-12 Force max component initial, final = 0.423285 6.95689e-12 Final line search alpha, max atom move = 1 6.95689e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 86.40 Neigh | 0.028425 | 0.028425 | 0.028425 | 0.0 | 1.83 Comm | 0.036888 | 0.036888 | 0.036888 | 0.0 | 2.37 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0.0014987 | 0.0014987 | 0.0014987 | 0.0 | 0.10 Other | | 0.1443 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 1286753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286753 -390.63819 -390.63819 -133.75599 -66.08156 -7.26928 -327.91714 -390.63819 0 1286800 -390.63964 -390.63964 1.697186 3.4750608 6.1715249 -4.5550276 -390.63964 0 1286900 -390.63972 -390.63972 0.020952654 -0.73683821 0.88878239 -0.089086216 -390.63972 0 1287000 -390.63972 -390.63972 0.5340496 0.12341038 0.21948734 1.2592511 -390.63972 0 1287100 -390.63972 -390.63972 0.067244094 0.12162297 -0.035596879 0.1157062 -390.63972 0 1287200 -390.63972 -390.63972 -0.013832646 -0.0070317197 -0.017868314 -0.016597903 -390.63972 0 1287300 -390.63972 -390.63972 -0.023167626 -0.028574876 -0.02973855 -0.011189452 -390.63972 0 1287400 -390.63972 -390.63972 -0.017289969 -0.0055164921 -0.020936045 -0.025417371 -390.63972 0 1287500 -390.63972 -390.63972 -0.028667774 -0.0099734422 -0.034031114 -0.041998765 -390.63972 0 1287600 -390.63972 -390.63972 -0.002895549 -0.0027905719 -0.0034420661 -0.0024540088 -390.63972 0 1287700 -390.63972 -390.63972 -4.7736146e-05 -0.00036740037 0.00012154909 0.00010264284 -390.63972 0 1287800 -390.63972 -390.63972 -1.9916677e-05 -2.4612882e-05 -1.5658125e-05 -1.9479024e-05 -390.63972 0 1287900 -390.63972 -390.63972 -6.7563812e-09 1.6614178e-08 -4.0906012e-08 4.0226907e-09 -390.63972 0 1288000 -390.63972 -390.63972 4.6326437e-10 5.0372181e-09 -6.0804808e-09 2.4330558e-09 -390.63972 0 1288048 -390.63972 -390.63972 6.2810628e-10 6.8238089e-10 2.9309393e-10 9.0884402e-10 -390.63972 0 Loop time of 1.38499 on 1 procs for 1295 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.638186397 -390.639723536 -390.639723536 Force two-norm initial, final = 0.410782 1.79171e-12 Force max component initial, final = 0.389948 1.08091e-12 Final line search alpha, max atom move = 1 1.08091e-12 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 87.44 Neigh | 0.021016 | 0.021016 | 0.021016 | 0.0 | 1.52 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 2.58 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.11 Other | | 0.1155 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1288048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288048 -390.66573 -390.66573 -121.41457 -85.04929 -15.518883 -263.67553 -390.66573 0 1288100 -390.66655 -390.66655 24.623909 53.012445 17.212541 3.6467415 -390.66655 0 1288200 -390.6666 -390.6666 2.3352378 2.5969585 2.5002016 1.9085532 -390.6666 0 1288300 -390.6666 -390.6666 -0.074215632 -0.12225145 -0.080572622 -0.019822821 -390.6666 0 1288400 -390.6666 -390.6666 -0.012821252 0.044726925 -0.062903448 -0.020287234 -390.6666 0 1288500 -390.6666 -390.6666 -0.015629083 0.0042961029 -0.025322961 -0.025860391 -390.6666 0 1288600 -390.6666 -390.6666 -0.00010579046 -0.00014009605 0.00011035598 -0.0002876313 -390.6666 0 1288700 -390.6666 -390.6666 -4.2910491e-06 -7.4707145e-06 -3.8300915e-06 -1.5723414e-06 -390.6666 0 1288781 -390.6666 -390.6666 9.3144201e-07 -1.8809001e-06 -6.0236601e-06 1.0698886e-05 -390.6666 0 Loop time of 0.795165 on 1 procs for 733 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.665732233 -390.66659791 -390.66659791 Force two-norm initial, final = 0.338162 1.49214e-08 Force max component initial, final = 0.313482 1.2721e-08 Final line search alpha, max atom move = 1 1.2721e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67796 | 0.67796 | 0.67796 | 0.0 | 85.26 Neigh | 0.029038 | 0.029038 | 0.029038 | 0.0 | 3.65 Comm | 0.021671 | 0.021671 | 0.021671 | 0.0 | 2.73 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.06555 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1288781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288781 -390.67423 -390.67423 -77.310834 -94.313161 -1.2073669 -136.41198 -390.67423 0 1288800 -390.67436 -390.67436 -4.8804037 -14.400185 12.064865 -12.305891 -390.67436 0 1288900 -390.6744 -390.6744 -0.44772967 -0.84049449 -0.24335617 -0.25933836 -390.6744 0 1289000 -390.6744 -390.6744 -0.014980088 -0.027637419 -0.010593641 -0.0067092057 -390.6744 0 1289100 -390.6744 -390.6744 -0.0055634006 -0.008508329 -0.0037848344 -0.0043970384 -390.6744 0 1289188 -390.6744 -390.6744 -0.0020733347 -0.0012683177 -0.0031509357 -0.0018007508 -390.6744 0 Loop time of 0.443104 on 1 procs for 407 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.674234384 -390.674399771 -390.674399771 Force two-norm initial, final = 0.199348 4.57994e-06 Force max component initial, final = 0.162148 3.74473e-06 Final line search alpha, max atom move = 1 3.74473e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37891 | 0.37891 | 0.37891 | 0.0 | 85.51 Neigh | 0.016395 | 0.016395 | 0.016395 | 0.0 | 3.70 Comm | 0.011788 | 0.011788 | 0.011788 | 0.0 | 2.66 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.11 Other | | 0.03547 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1289188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289188 -390.66146 -390.66146 13.1817 -23.496533 28.202433 34.839201 -390.66146 0 1289200 -390.66151 -390.66151 -0.088481035 1.2735047 1.1082642 -2.6472121 -390.66151 0 1289300 -390.66152 -390.66152 -0.054501525 -0.16010463 0.030987116 -0.034387066 -390.66152 0 1289400 -390.66152 -390.66152 0.00033965042 0.00068446483 0.0013415172 -0.0010070308 -390.66152 0 1289417 -390.66152 -390.66152 -0.00058233468 -0.0010038084 -0.00056443952 -0.00017875617 -390.66152 0 Loop time of 0.231228 on 1 procs for 229 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6614615 -390.661517192 -390.661517192 Force two-norm initial, final = 0.0653173 3.66186e-06 Force max component initial, final = 0.0414078 1.19315e-06 Final line search alpha, max atom move = 1 1.19315e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19977 | 0.19977 | 0.19977 | 0.0 | 86.40 Neigh | 0.0051985 | 0.0051985 | 0.0051985 | 0.0 | 2.25 Comm | 0.0061638 | 0.0061638 | 0.0061638 | 0.0 | 2.67 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.03 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.12 Other | | 0.01975 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1289417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289417 -390.63009 -390.63009 85.778773 21.089027 42.96506 193.28223 -390.63009 0 1289500 -390.63064 -390.63064 3.4502435 5.6213259 1.5744657 3.1549389 -390.63064 0 1289600 -390.63064 -390.63064 -0.25046965 -0.18138009 -0.39743867 -0.1725902 -390.63064 0 1289700 -390.63064 -390.63064 -0.053132157 0.40951938 -0.42065411 -0.14826174 -390.63064 0 1289800 -390.63064 -390.63064 -0.097924669 -0.15492088 -0.076367359 -0.06248577 -390.63064 0 1289900 -390.63064 -390.63064 0.0038136985 0.0022733906 0.0040928781 0.0050748266 -390.63064 0 1290000 -390.63064 -390.63064 2.9681292e-06 5.004744e-07 3.2262007e-06 5.1777123e-06 -390.63064 0 1290100 -390.63064 -390.63064 -2.1118924e-06 -2.2227988e-06 -2.5360166e-06 -1.5768619e-06 -390.63064 0 1290200 -390.63064 -390.63064 -2.5596423e-09 -2.2102152e-09 -7.9445816e-09 2.47587e-09 -390.63064 0 1290300 -390.63064 -390.63064 -9.5355928e-10 -5.1015281e-09 2.0652498e-09 1.7560044e-10 -390.63064 0 1290400 -390.63064 -390.63064 3.3896832e-10 2.4549191e-10 4.2816573e-10 3.4324733e-10 -390.63064 0 1290419 -390.63064 -390.63064 -2.7889318e-10 -1.3398209e-10 -2.0752663e-10 -4.9517082e-10 -390.63064 0 Loop time of 1.0727 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.630090939 -390.630640947 -390.630640947 Force two-norm initial, final = 0.24655 1.04922e-12 Force max component initial, final = 0.229728 5.88502e-13 Final line search alpha, max atom move = 1 5.88502e-13 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92319 | 0.92319 | 0.92319 | 0.0 | 86.06 Neigh | 0.023515 | 0.023515 | 0.023515 | 0.0 | 2.19 Comm | 0.029456 | 0.029456 | 0.029456 | 0.0 | 2.75 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.11 Other | | 0.09516 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1290419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290419 -390.58783 -390.58783 148.93948 59.495649 42.850819 344.47196 -390.58783 0 1290500 -390.58938 -390.58938 -1.4213834 10.21978 -9.7777232 -4.7062072 -390.58938 0 1290600 -390.58943 -390.58943 -0.064146555 -0.14747668 -0.080027355 0.035064375 -390.58943 0 1290700 -390.58943 -390.58943 0.023095771 0.045591444 -0.02896336 0.052659228 -390.58943 0 1290800 -390.58943 -390.58943 8.7736882e-05 0.032830171 -0.030911893 -0.0016550673 -390.58943 0 1290900 -390.58943 -390.58943 0.021996369 0.011236225 0.040902333 0.01385055 -390.58943 0 1291000 -390.58943 -390.58943 0.0001030471 0.00010672814 9.5462119e-05 0.00010695104 -390.58943 0 1291100 -390.58943 -390.58943 3.7881269e-05 4.0010333e-05 3.0070034e-05 4.3563439e-05 -390.58943 0 1291188 -390.58943 -390.58943 -3.0146348e-09 -7.4854118e-07 6.084764e-07 1.3102087e-07 -390.58943 0 Loop time of 0.827471 on 1 procs for 769 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 = -390.587829282 -390.589426942 -390.589426942 Force two-norm initial, final = 0.432514 1.1648e-09 Force max component initial, final = 0.409477 8.90016e-10 Final line search alpha, max atom move = 1 8.90016e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69832 | 0.69832 | 0.69832 | 0.0 | 84.39 Neigh | 0.033379 | 0.033379 | 0.033379 | 0.0 | 4.03 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 2.84 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.11 Other | | 0.07121 | | | 8.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 76 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 : 1291188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291188 -390.54757 -390.54757 207.28835 122.3164 39.031918 460.51674 -390.54757 0 1291200 -390.54983 -390.54983 -46.943695 -86.254793 61.372229 -115.94852 -390.54983 0 1291300 -390.55058 -390.55058 0.98708307 7.6163065 0.075721192 -4.7307785 -390.55058 0 1291400 -390.5506 -390.5506 0.17909914 0.20383387 0.050765159 0.28269838 -390.5506 0 1291500 -390.5506 -390.5506 -0.026586898 -0.11101554 0.08431277 -0.053057921 -390.5506 0 1291600 -390.5506 -390.5506 0.011672027 0.057859078 0.082908953 -0.10575195 -390.5506 0 1291700 -390.5506 -390.5506 -0.0072450568 -0.0096868564 -0.010923732 -0.001124582 -390.5506 0 1291800 -390.5506 -390.5506 -0.012670156 -0.014454127 -0.012570915 -0.010985425 -390.5506 0 1291900 -390.5506 -390.5506 -2.7421804e-05 -7.0867331e-06 -5.5387563e-05 -1.9791116e-05 -390.5506 0 1292000 -390.5506 -390.5506 -1.820359e-06 -1.3397403e-06 -2.251306e-06 -1.8700308e-06 -390.5506 0 1292100 -390.5506 -390.5506 -4.463542e-08 -7.7194495e-08 6.2506523e-08 -1.1921829e-07 -390.5506 0 1292180 -390.5506 -390.5506 -3.4541849e-10 8.1342233e-09 1.2318078e-09 -1.0402287e-08 -390.5506 0 Loop time of 1.09368 on 1 procs for 992 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547571579 -390.550602934 -390.550602934 Force two-norm initial, final = 0.585345 1.59035e-11 Force max component initial, final = 0.54755 1.23669e-11 Final line search alpha, max atom move = 1 1.23669e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92837 | 0.92837 | 0.92837 | 0.0 | 84.89 Neigh | 0.043853 | 0.043853 | 0.043853 | 0.0 | 4.01 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 2.70 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.11 Other | | 0.09046 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292180 -390.52039 -390.52039 147.50852 80.162303 24.952706 337.41054 -390.52039 0 1292200 -390.52149 -390.52149 -5.7193343 12.323456 -16.417062 -13.064397 -390.52149 0 1292300 -390.52169 -390.52169 -13.137548 -20.769776 -15.234265 -3.4086027 -390.52169 0 1292400 -390.52172 -390.52172 1.1380464 0.71792298 2.845856 -0.14963994 -390.52172 0 1292500 -390.52172 -390.52172 0.043460546 0.14837986 -0.063485591 0.045487367 -390.52172 0 1292600 -390.52172 -390.52172 0.0014048119 -0.0027673958 0.0015627313 0.0054191003 -390.52172 0 1292700 -390.52172 -390.52172 0.00084650436 0.0042954168 -0.00048674842 -0.0012691553 -390.52172 0 1292800 -390.52172 -390.52172 0.0004013785 0.0032165206 -0.00086596019 -0.0011464249 -390.52172 0 1292900 -390.52172 -390.52172 0.0001274325 0.00027183934 -5.0468434e-05 0.00016092658 -390.52172 0 1292904 -390.52172 -390.52172 0.00030812218 0.00044844445 0.00037456647 0.00010135563 -390.52172 0 Loop time of 0.810779 on 1 procs for 724 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520388343 -390.521719688 -390.521719688 Force two-norm initial, final = 0.424492 7.2796e-07 Force max component initial, final = 0.401329 5.33498e-07 Final line search alpha, max atom move = 1 5.33498e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68177 | 0.68177 | 0.68177 | 0.0 | 84.09 Neigh | 0.036763 | 0.036763 | 0.036763 | 0.0 | 4.53 Comm | 0.022714 | 0.022714 | 0.022714 | 0.0 | 2.80 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.06855 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1292904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292904 -390.49546 -390.49546 -36.995461 -138.31801 7.6119265 19.719705 -390.49546 0 1293000 -390.49549 -390.49549 -0.24709746 -0.94651603 0.26416771 -0.058944059 -390.49549 0 1293100 -390.49549 -390.49549 -0.00070984519 0.021416308 -0.036755454 0.01320961 -390.49549 0 1293200 -390.49549 -390.49549 0.002611453 0.0052265029 0.0015117295 0.0010961264 -390.49549 0 1293250 -390.49549 -390.49549 7.6467104e-05 -0.0010027387 -0.00063036664 0.0018625067 -390.49549 0 Loop time of 0.444611 on 1 procs for 346 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495456945 -390.495490531 -390.495490531 Force two-norm initial, final = 0.167271 2.7281e-06 Force max component initial, final = 0.164558 2.21559e-06 Final line search alpha, max atom move = 1 2.21559e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40121 | 0.40121 | 0.40121 | 0.0 | 90.24 Neigh | 0.0024259 | 0.0024259 | 0.0024259 | 0.0 | 0.55 Comm | 0.0093958 | 0.0093958 | 0.0093958 | 0.0 | 2.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.09 Other | | 0.03111 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1293250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293250 -390.46881 -390.46881 -92.614438 -218.44196 8.4796915 -67.881047 -390.46881 0 1293300 -390.46902 -390.46902 0.2642025 0.070019401 1.7941885 -1.0716004 -390.46902 0 1293400 -390.46902 -390.46902 0.5747676 0.38361884 0.10142561 1.2392584 -390.46902 0 1293500 -390.46902 -390.46902 0.35767168 -0.22615524 0.67157394 0.62759635 -390.46902 0 1293600 -390.46902 -390.46902 0.13078675 0.12600887 0.23415968 0.032191695 -390.46902 0 1293700 -390.46902 -390.46902 0.00065367191 -0.0015369993 0.0078764837 -0.0043784687 -390.46902 0 1293800 -390.46902 -390.46902 9.3454865e-05 -0.00022728554 0.00024807022 0.00025957992 -390.46902 0 1293900 -390.46902 -390.46902 -1.4801796e-06 -1.6152201e-06 -1.4390069e-06 -1.3863119e-06 -390.46902 0 1294000 -390.46902 -390.46902 -2.5543498e-07 -2.9321011e-07 -2.1342565e-07 -2.5966918e-07 -390.46902 0 1294100 -390.46902 -390.46902 -1.4668977e-08 -1.3804809e-08 -1.2779985e-08 -1.7422138e-08 -390.46902 0 1294169 -390.46902 -390.46902 -1.3173109e-09 -2.5297838e-09 -5.3483628e-11 -1.3686652e-09 -390.46902 0 Loop time of 0.926021 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468808075 -390.469020307 -390.469020307 Force two-norm initial, final = 0.276289 4.33044e-12 Force max component initial, final = 0.25987 3.00999e-12 Final line search alpha, max atom move = 1 3.00999e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81384 | 0.81384 | 0.81384 | 0.0 | 87.89 Neigh | 0.0044622 | 0.0044622 | 0.0044622 | 0.0 | 0.48 Comm | 0.024979 | 0.024979 | 0.024979 | 0.0 | 2.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.10 Other | | 0.08163 | | | 8.82 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1294169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294169 -390.44315 -390.44315 -64.064912 -178.68484 21.7768 -35.286695 -390.44315 0 1294200 -390.44326 -390.44326 1.3222409 -1.1997201 3.3876825 1.7787602 -390.44326 0 1294300 -390.44327 -390.44327 -0.35726828 -0.5143617 0.27708809 -0.83453123 -390.44327 0 1294400 -390.44327 -390.44327 -0.26868438 -0.31637479 -0.58099791 0.091319571 -390.44327 0 1294500 -390.44327 -390.44327 -0.23971224 0.070136064 -0.16895728 -0.62031551 -390.44327 0 1294600 -390.44327 -390.44327 0.087069793 -0.0064390943 0.24511716 0.022531316 -390.44327 0 1294700 -390.44327 -390.44327 0.0099830186 0.018267982 0.012081372 -0.00040029894 -390.44327 0 1294800 -390.44327 -390.44327 0.0041672941 0.0029317549 0.0004806008 0.0090895265 -390.44327 0 1294900 -390.44327 -390.44327 -2.0059163e-05 -0.00010323826 -0.00012955239 0.00017261317 -390.44327 0 1295000 -390.44327 -390.44327 -1.7827762e-07 -1.0383887e-07 -1.4649456e-07 -2.8449944e-07 -390.44327 0 1295100 -390.44327 -390.44327 -1.7071826e-08 2.7745056e-08 2.2257708e-08 -1.0121824e-07 -390.44327 0 1295129 -390.44327 -390.44327 1.8129153e-08 4.396148e-08 -1.5277285e-08 2.5703266e-08 -390.44327 0 Loop time of 0.9903 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44314571 -390.443265952 -390.443265952 Force two-norm initial, final = 0.221117 6.45609e-11 Force max component initial, final = 0.212546 5.22998e-11 Final line search alpha, max atom move = 1 5.22998e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86893 | 0.86893 | 0.86893 | 0.0 | 87.74 Neigh | 0.0053923 | 0.0053923 | 0.0053923 | 0.0 | 0.54 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 2.66 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.11 Other | | 0.08832 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1295129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295129 -390.41982 -390.41982 3.6160607 -62.848325 19.679625 54.016882 -390.41982 0 1295200 -390.41984 -390.41984 -0.38102885 -0.42865363 -0.34619368 -0.36823923 -390.41984 0 1295300 -390.41984 -390.41984 -0.41162076 -0.44794569 0.029769702 -0.8166863 -390.41984 0 1295400 -390.41984 -390.41984 -0.42999467 -0.39248108 -0.67596764 -0.22153528 -390.41984 0 1295500 -390.41984 -390.41984 -0.23249827 -0.0064334101 -0.4656021 -0.22545929 -390.41984 0 1295600 -390.41984 -390.41984 0.021221342 -0.017534769 0.029860483 0.051338313 -390.41984 0 1295700 -390.41984 -390.41984 0.0060623278 0.0047703732 0.0043279553 0.0090886551 -390.41984 0 1295792 -390.41984 -390.41984 0.0092330397 0.01710229 0.0083601408 0.0022366883 -390.41984 0 Loop time of 0.650382 on 1 procs for 663 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 = -390.419824827 -390.419843193 -390.419843193 Force two-norm initial, final = 0.101731 2.34152e-05 Force max component initial, final = 0.0747516 2.03435e-05 Final line search alpha, max atom move = 1 2.03435e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57215 | 0.57215 | 0.57215 | 0.0 | 87.97 Neigh | 0.0026951 | 0.0026951 | 0.0026951 | 0.0 | 0.41 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.67 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.12 Other | | 0.05728 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1295792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295792 -390.40061 -390.40061 87.853692 87.244182 10.655184 165.66171 -390.40061 0 1295800 -390.40072 -390.40072 -3.2995882 1.1230636 -9.5705776 -1.4512504 -390.40072 0 1295900 -390.40081 -390.40081 2.9607418 1.2851341 2.5452182 5.0518732 -390.40081 0 1296000 -390.40081 -390.40081 -0.17808999 -0.17848527 -0.3072759 -0.04850881 -390.40081 0 1296100 -390.40081 -390.40081 -0.17827954 -0.076325112 -0.37832881 -0.080184702 -390.40081 0 1296200 -390.40081 -390.40081 -0.20202677 -0.090819563 -0.13022395 -0.38503681 -390.40081 0 1296300 -390.40081 -390.40081 -0.030318919 0.09286758 -0.02819973 -0.15562461 -390.40081 0 1296400 -390.40081 -390.40081 -0.0013425275 -0.049017191 0.037775644 0.0072139646 -390.40081 0 1296500 -390.40081 -390.40081 -0.00054113395 0.0021047936 -0.0013777016 -0.0023504939 -390.40081 0 1296595 -390.40081 -390.40081 0.00034803157 -0.0038810881 0.0018804308 0.003044752 -390.40081 0 Loop time of 0.829894 on 1 procs for 803 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.400614806 -390.400811116 -390.400811116 Force two-norm initial, final = 0.225398 6.38177e-06 Force max component initial, final = 0.197038 4.61639e-06 Final line search alpha, max atom move = 1 4.61639e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71344 | 0.71344 | 0.71344 | 0.0 | 85.97 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.44 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.75 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.12 Other | | 0.07231 | | | 8.71 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 46 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 : 1296595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296595 -390.38768 -390.38768 163.42948 215.85169 14.771516 259.66525 -390.38768 0 1296600 -390.38784 -390.38784 141.41616 151.75136 -66.582244 339.07935 -390.38784 0 1296700 -390.38832 -390.38832 -0.89093024 -0.30210039 -1.7294786 -0.64121171 -390.38832 0 1296800 -390.38833 -390.38833 -0.59133499 -0.61119192 -0.19967278 -0.96314029 -390.38833 0 1296900 -390.38833 -390.38833 -0.50999298 -1.1339607 0.09673279 -0.49275105 -390.38833 0 1297000 -390.38833 -390.38833 0.69756592 0.59023719 0.77067361 0.73178698 -390.38833 0 1297100 -390.38833 -390.38833 0.27006376 0.1705387 0.36627799 0.27337459 -390.38833 0 1297200 -390.38833 -390.38833 0.20028415 0.25631203 0.15226148 0.19227896 -390.38833 0 1297300 -390.38833 -390.38833 -0.078750733 -0.12348129 -0.092921086 -0.019849826 -390.38833 0 1297400 -390.38833 -390.38833 0.021525228 0.017480084 0.003920604 0.043174996 -390.38833 0 1297500 -390.38833 -390.38833 0.0061742939 0.007758076 0.0059998141 0.0047649917 -390.38833 0 1297600 -390.38833 -390.38833 0.0036313871 0.0036259518 0.0032017668 0.0040664426 -390.38833 0 1297700 -390.38833 -390.38833 -5.9598554e-05 -0.00027614067 -0.00016739602 0.00026474102 -390.38833 0 1297800 -390.38833 -390.38833 -4.9434133e-08 3.490516e-07 7.8697537e-08 -5.7605154e-07 -390.38833 0 1297900 -390.38833 -390.38833 -1.8178155e-08 -8.9293811e-09 -2.9752658e-08 -1.5852425e-08 -390.38833 0 1297909 -390.38833 -390.38833 9.6423167e-10 -2.3508313e-08 1.9057411e-08 7.3435973e-09 -390.38833 0 Loop time of 1.37807 on 1 procs for 1314 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38767623 -390.388327082 -390.388327082 Force two-norm initial, final = 0.406544 3.73341e-11 Force max component initial, final = 0.308885 2.79652e-11 Final line search alpha, max atom move = 1 2.79652e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1927 | 1.1927 | 1.1927 | 0.0 | 86.55 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 1.61 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 2.75 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.11 Other | | 0.1235 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 52 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 : 1297909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297909 -390.38297 -390.38297 182.95201 250.36007 28.095569 270.40038 -390.38297 0 1298000 -390.3838 -390.3838 -7.7225837 -7.4763059 -9.3439161 -6.3475293 -390.3838 0 1298100 -390.38382 -390.38382 -0.071502613 0.10764776 0.0057059349 -0.32786153 -390.38382 0 1298200 -390.38382 -390.38382 -0.19355924 -0.0092129674 -0.30598612 -0.26547862 -390.38382 0 1298300 -390.38382 -390.38382 -0.087639985 -0.0063019936 0.02211167 -0.27872963 -390.38382 0 1298400 -390.38382 -390.38382 -0.024031925 -0.049622961 -0.015568935 -0.006903879 -390.38382 0 1298500 -390.38382 -390.38382 -0.0062137994 -0.0062760511 -0.0099281664 -0.0024371806 -390.38382 0 1298600 -390.38382 -390.38382 -0.00083546248 -0.00075727981 -0.00043743649 -0.0013116711 -390.38382 0 1298700 -390.38382 -390.38382 -6.5581829e-06 -1.4973499e-05 -1.1156832e-05 6.455782e-06 -390.38382 0 1298800 -390.38382 -390.38382 1.5766259e-08 1.9981814e-08 5.8721089e-08 -3.1404126e-08 -390.38382 0 1298900 -390.38382 -390.38382 -7.7679544e-10 -1.040585e-09 1.2914728e-10 -1.4189486e-09 -390.38382 0 1298961 -390.38382 -390.38382 -4.5018469e-11 3.400464e-10 1.3284883e-10 -6.0795065e-10 -390.38382 0 Loop time of 1.1234 on 1 procs for 1052 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38296601 -390.383819318 -390.383819318 Force two-norm initial, final = 0.444421 1.3933e-12 Force max component initial, final = 0.321739 7.2344e-13 Final line search alpha, max atom move = 1 7.2344e-13 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96564 | 0.96564 | 0.96564 | 0.0 | 85.96 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.51 Comm | 0.031849 | 0.031849 | 0.031849 | 0.0 | 2.84 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.11 Other | | 0.09633 | | | 8.58 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1298961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298961 -390.38592 -390.38592 110.91892 151.28196 26.37353 155.10126 -390.38592 0 1299000 -390.38618 -390.38618 4.4334799 0.75273238 14.682909 -2.1352018 -390.38618 0 1299100 -390.38622 -390.38622 -0.89600897 -0.58134097 -1.2715026 -0.8351833 -390.38622 0 1299200 -390.38622 -390.38622 0.38962772 0.048385908 0.50677553 0.61372171 -390.38622 0 1299300 -390.38622 -390.38622 0.51519061 -0.11262709 0.38638572 1.2718132 -390.38622 0 1299400 -390.38622 -390.38622 0.026401887 0.068379074 -0.010356356 0.021182943 -390.38622 0 1299500 -390.38622 -390.38622 0.057834957 0.0025353323 0.011433876 0.15953566 -390.38622 0 1299600 -390.38622 -390.38622 0.038528317 0.045500044 0.014880278 0.055204629 -390.38622 0 1299700 -390.38622 -390.38622 0.0019569692 0.0046631197 0.0058166056 -0.0046088177 -390.38622 0 1299800 -390.38622 -390.38622 0.00015310026 0.00022319823 6.8555432e-05 0.00016754712 -390.38622 0 1299900 -390.38622 -390.38622 7.2195613e-05 6.1108198e-06 0.00017771756 3.2758461e-05 -390.38622 0 1300000 -390.38622 -390.38622 6.3150235e-07 7.5708819e-07 4.1245744e-07 7.2496144e-07 -390.38622 0 1300100 -390.38622 -390.38622 5.7383057e-10 -3.2908488e-10 5.2815124e-10 1.5224254e-09 -390.38622 0 1300200 -390.38622 -390.38622 9.9313703e-09 1.7046533e-08 1.4399314e-08 -1.6517361e-09 -390.38622 0 1300234 -390.38622 -390.38622 -1.4741518e-09 4.3343169e-09 -1.5426526e-09 -7.2141197e-09 -390.38622 0 Loop time of 1.31946 on 1 procs for 1273 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38591618 -390.386217425 -390.386217425 Force two-norm initial, final = 0.261596 1.03179e-11 Force max component initial, final = 0.184609 8.58705e-12 Final line search alpha, max atom move = 1 8.58705e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 86.25 Neigh | 0.02849 | 0.02849 | 0.02849 | 0.0 | 2.16 Comm | 0.037362 | 0.037362 | 0.037362 | 0.0 | 2.83 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.11 Other | | 0.1139 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 58 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 : 1300234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300234 -390.3949 -390.3949 -41.586035 -42.576852 12.933592 -95.114844 -390.3949 0 1300300 -390.39541 -390.39541 -21.002114 -25.767589 -16.706023 -20.532731 -390.39541 0 1300400 -390.39545 -390.39545 -0.4394098 0.11272768 -0.51012716 -0.92082992 -390.39545 0 1300500 -390.39546 -390.39546 0.040308908 0.47565761 0.028850107 -0.383581 -390.39546 0 1300600 -390.39546 -390.39546 0.050660127 0.069344594 -0.065338922 0.14797471 -390.39546 0 1300700 -390.39546 -390.39546 0.052751701 0.1380194 0.024477588 -0.0042418865 -390.39546 0 1300800 -390.39546 -390.39546 0.024914851 0.043534283 0.0097198926 0.021490378 -390.39546 0 1300900 -390.39546 -390.39546 0.0045716662 0.0086266011 -0.0033460591 0.0084344566 -390.39546 0 1301000 -390.39546 -390.39546 -0.0010641498 -0.0011392599 -0.001009639 -0.0010435504 -390.39546 0 1301100 -390.39546 -390.39546 -1.4853085e-05 -2.008245e-05 -7.4691362e-06 -1.7007669e-05 -390.39546 0 1301200 -390.39546 -390.39546 -6.2322854e-09 -2.21288e-09 -4.4184674e-09 -1.2065509e-08 -390.39546 0 1301256 -390.39546 -390.39546 3.1681267e-09 2.5715102e-09 3.7943247e-09 3.1385451e-09 -390.39546 0 Loop time of 1.10244 on 1 procs for 1022 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 = -390.394902631 -390.395457123 -390.395457123 Force two-norm initial, final = 0.134631 7.73661e-12 Force max component initial, final = 0.113236 4.51572e-12 Final line search alpha, max atom move = 1 4.51572e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93007 | 0.93007 | 0.93007 | 0.0 | 84.36 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 4.09 Comm | 0.031897 | 0.031897 | 0.031897 | 0.0 | 2.89 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.11 Other | | 0.09397 | | | 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: 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 = 90 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 : 1301256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301256 -390.41521 -390.41521 -166.33022 -160.61712 -5.445802 -332.92774 -390.41521 0 1301300 -390.4184 -390.4184 30.159898 -16.870457 -22.529628 129.87978 -390.4184 0 1301400 -390.41879 -390.41879 2.6056387 -0.12507119 2.0946203 5.8473671 -390.41879 0 1301500 -390.41879 -390.41879 0.58448793 0.98578219 0.11172978 0.65595182 -390.41879 0 1301600 -390.41879 -390.41879 0.59309689 1.2252221 0.045898457 0.5081701 -390.41879 0 1301700 -390.41879 -390.41879 0.68631875 0.28204561 0.87802689 0.89888374 -390.41879 0 1301800 -390.41879 -390.41879 0.22820931 0.34136734 0.17673579 0.1665248 -390.41879 0 1301900 -390.41879 -390.41879 0.0075477119 0.0064211528 0.0069212897 0.0093006932 -390.41879 0 1302000 -390.41879 -390.41879 8.6653431e-06 -2.6355614e-05 7.5355703e-05 -2.3004059e-05 -390.41879 0 1302100 -390.41879 -390.41879 3.9839501e-07 4.482588e-07 2.0709871e-06 -1.3240608e-06 -390.41879 0 1302200 -390.41879 -390.41879 -8.5313267e-09 -1.09045e-07 5.5503897e-08 2.7947122e-08 -390.41879 0 1302252 -390.41879 -390.41879 -7.3976684e-09 -2.1751201e-08 -8.7231992e-09 8.2813945e-09 -390.41879 0 Loop time of 1.06179 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415209396 -390.418794193 -390.418794193 Force two-norm initial, final = 0.456857 3.04204e-11 Force max component initial, final = 0.396267 2.5879e-11 Final line search alpha, max atom move = 1 2.5879e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86802 | 0.86802 | 0.86802 | 0.0 | 81.75 Neigh | 0.072382 | 0.072382 | 0.072382 | 0.0 | 6.82 Comm | 0.031258 | 0.031258 | 0.031258 | 0.0 | 2.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.10 Other | | 0.08882 | | | 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: 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 = 156 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302252 -390.44818 -390.44818 -129.94032 -82.98038 -27.048405 -279.79219 -390.44818 0 1302300 -390.4497 -390.4497 6.1394407 18.695688 6.843535 -7.1209007 -390.4497 0 1302400 -390.44985 -390.44985 10.909428 -4.1127548 22.305682 14.535356 -390.44985 0 1302500 -390.44986 -390.44986 -0.20436022 -0.24817545 -0.037130534 -0.32777469 -390.44986 0 1302600 -390.44986 -390.44986 -0.58313359 -0.11399177 -1.5234247 -0.11198427 -390.44986 0 1302700 -390.44986 -390.44986 0.056681537 -0.068244729 -0.11522123 0.35351057 -390.44986 0 1302800 -390.44986 -390.44986 0.0059948913 0.027484541 -0.066035092 0.056535225 -390.44986 0 1302900 -390.44986 -390.44986 -0.083060274 -0.05434224 -0.135153 -0.059685581 -390.44986 0 1303000 -390.44986 -390.44986 -0.00028332989 0.03296309 -0.032296088 -0.0015169918 -390.44986 0 1303100 -390.44986 -390.44986 -0.00047876585 0.006683874 -0.004148539 -0.0039716325 -390.44986 0 1303200 -390.44986 -390.44986 -0.00019810399 -0.00047315911 6.1236279e-05 -0.00018238913 -390.44986 0 1303300 -390.44986 -390.44986 -2.06881e-05 -2.0685931e-05 -2.254397e-05 -1.8834398e-05 -390.44986 0 1303341 -390.44986 -390.44986 -3.8076807e-07 2.8240321e-06 -3.1566314e-06 -8.0970488e-07 -390.44986 0 Loop time of 1.18066 on 1 procs for 1089 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448175101 -390.449856183 -390.449856183 Force two-norm initial, final = 0.36256 5.15068e-09 Force max component initial, final = 0.332839 3.75361e-09 Final line search alpha, max atom move = 1 3.75361e-09 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98866 | 0.98866 | 0.98866 | 0.0 | 83.74 Neigh | 0.033008 | 0.033008 | 0.033008 | 0.0 | 2.80 Comm | 0.034309 | 0.034309 | 0.034309 | 0.0 | 2.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.11 Other | | 0.1232 | | | 10.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1303341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303341 -390.47525 -390.47525 -73.073348 -21.56194 -38.27344 -159.38467 -390.47525 0 1303400 -390.4757 -390.4757 9.0622168 8.3839132 9.9147861 8.887951 -390.4757 0 1303500 -390.47573 -390.47573 -0.29305822 -0.47492476 -0.2620852 -0.1421647 -390.47573 0 1303600 -390.47573 -390.47573 -0.22794274 -0.26225989 -0.31448166 -0.10708665 -390.47573 0 1303700 -390.47573 -390.47573 -0.05684102 -0.051006358 -0.06737242 -0.052144281 -390.47573 0 1303771 -390.47573 -390.47573 -0.0014516346 -0.0028806121 0.00063594705 -0.0021102386 -390.47573 0 Loop time of 0.477341 on 1 procs for 430 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475254224 -390.47572962 -390.47572962 Force two-norm initial, final = 0.20435 4.44972e-06 Force max component initial, final = 0.189544 3.42496e-06 Final line search alpha, max atom move = 1 3.42496e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4164 | 0.4164 | 0.4164 | 0.0 | 87.23 Neigh | 0.011084 | 0.011084 | 0.011084 | 0.0 | 2.32 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 2.50 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.03742 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1303771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303771 -390.48897 -390.48897 -7.1948941 34.686246 -27.649425 -28.621503 -390.48897 0 1303800 -390.48899 -390.48899 -4.0413439 -3.5262185 -4.7095611 -3.888252 -390.48899 0 1303900 -390.48899 -390.48899 -0.043412382 0.14686997 -0.25141407 -0.025693043 -390.48899 0 1304000 -390.48899 -390.48899 -0.24617648 -0.35037479 -0.31692069 -0.07123397 -390.48899 0 1304100 -390.48899 -390.48899 -0.27083311 -0.44180402 -0.0056718713 -0.36502344 -390.48899 0 1304200 -390.48899 -390.48899 0.021152658 0.062079668 -0.016818483 0.018196789 -390.48899 0 1304300 -390.48899 -390.48899 0.0081903175 0.012908636 0.0063416451 0.0053206716 -390.48899 0 1304400 -390.48899 -390.48899 0.00047801215 0.00037804874 0.00060035232 0.00045563538 -390.48899 0 1304500 -390.48899 -390.48899 -1.5195002e-05 -7.8619257e-06 -8.3579165e-06 -2.9365164e-05 -390.48899 0 1304600 -390.48899 -390.48899 4.6564233e-08 2.900571e-07 -1.1010827e-07 -4.0256127e-08 -390.48899 0 1304657 -390.48899 -390.48899 -5.7244171e-08 -5.5213667e-08 -8.6590286e-08 -2.992856e-08 -390.48899 0 Loop time of 1.69482 on 1 procs for 886 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488970902 -390.488988316 -390.488988316 Force two-norm initial, final = 0.0635527 1.28227e-10 Force max component initial, final = 0.0412431 1.02961e-10 Final line search alpha, max atom move = 1 1.02961e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 85.52 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 1.16 Comm | 0.048343 | 0.048343 | 0.048343 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1763 | | | 10.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1304657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304657 -390.48675 -390.48675 60.902199 86.158239 -11.952193 108.50055 -390.48675 0 1304700 -390.48696 -390.48696 15.105521 14.53602 16.343959 14.436584 -390.48696 0 1304800 -390.48698 -390.48698 0.14334335 0.01951366 -0.15188135 0.56239774 -390.48698 0 1304900 -390.48698 -390.48698 -0.08025743 0.030465806 0.097915271 -0.36915337 -390.48698 0 1305000 -390.48698 -390.48698 -0.020849208 -0.027946609 -0.046509682 0.011908666 -390.48698 0 1305100 -390.48698 -390.48698 0.01077944 0.0609075 -0.037259443 0.0086902626 -390.48698 0 1305200 -390.48698 -390.48698 0.0019288476 -0.00031415376 0.0039415067 0.00215919 -390.48698 0 1305300 -390.48698 -390.48698 0.0019802207 0.0011356599 0.0034040458 0.0014009563 -390.48698 0 1305383 -390.48698 -390.48698 1.6434425e-06 9.8407466e-05 -0.00020316605 0.00010968891 -390.48698 0 Loop time of 1.28063 on 1 procs for 726 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486754615 -390.486982029 -390.486982029 Force two-norm initial, final = 0.169729 7.68016e-07 Force max component initial, final = 0.129008 2.4161e-07 Final line search alpha, max atom move = 1 2.4161e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 88.13 Neigh | 0.0084827 | 0.0084827 | 0.0084827 | 0.0 | 0.66 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 1.47 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1238 | | | 9.67 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1305383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305383 -390.47025 -390.47025 87.147251 58.306727 -7.7510522 210.88608 -390.47025 0 1305400 -390.47094 -390.47094 14.29817 13.047485 15.398173 14.448852 -390.47094 0 1305500 -390.4711 -390.4711 -1.1055737 -2.6754324 -1.5520132 0.91072453 -390.4711 0 1305600 -390.47111 -390.47111 0.0091158178 0.70864378 -0.043286098 -0.63801023 -390.47111 0 1305700 -390.47111 -390.47111 -0.057161082 -0.23482487 -0.14414 0.20748162 -390.47111 0 1305800 -390.47111 -390.47111 -0.001896888 0.0076359296 0.0017730469 -0.01509964 -390.47111 0 1305900 -390.47111 -390.47111 -0.0002187518 -0.00021091784 -0.00018995069 -0.00025538686 -390.47111 0 1306000 -390.47111 -390.47111 -3.3251986e-07 -7.0844983e-07 1.3739193e-06 -1.663029e-06 -390.47111 0 1306100 -390.47111 -390.47111 -6.5824192e-07 -8.9420516e-07 -5.9113633e-07 -4.8938429e-07 -390.47111 0 1306139 -390.47111 -390.47111 1.3260472e-09 -4.2537742e-09 5.5984741e-09 2.6334418e-09 -390.47111 0 Loop time of 0.705066 on 1 procs for 756 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 = -390.470251585 -390.471109906 -390.471109906 Force two-norm initial, final = 0.271355 1.35062e-11 Force max component initial, final = 0.250777 6.65911e-12 Final line search alpha, max atom move = 1 6.65911e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6059 | 0.6059 | 0.6059 | 0.0 | 85.94 Neigh | 0.020031 | 0.020031 | 0.020031 | 0.0 | 2.84 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 2.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.11 Other | | 0.05887 | | | 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: 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 = 50 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 : 1306139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306139 -390.44292 -390.44292 95.559692 52.046332 -24.11602 258.74876 -390.44292 0 1306200 -390.4441 -390.4441 -2.8933092 -0.29704577 -7.0719316 -1.3109502 -390.4441 0 1306300 -390.44413 -390.44413 0.0045420511 0.033879861 0.018103978 -0.038357686 -390.44413 0 1306400 -390.44413 -390.44413 -0.20620946 -0.48598267 -0.25809278 0.12544708 -390.44413 0 1306500 -390.44413 -390.44413 0.011292512 0.011061507 0.012042691 0.010773338 -390.44413 0 1306600 -390.44413 -390.44413 -0.00048053694 -3.5091955e-06 -0.00012628908 -0.0013118126 -390.44413 0 1306700 -390.44413 -390.44413 -6.8675077e-06 2.5291073e-06 -1.2447213e-05 -1.0684417e-05 -390.44413 0 1306753 -390.44413 -390.44413 -1.2581066e-06 -1.1575874e-06 -1.4242757e-06 -1.1924567e-06 -390.44413 0 Loop time of 0.973343 on 1 procs for 614 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44291912 -390.444134123 -390.444134123 Force two-norm initial, final = 0.330313 2.97353e-09 Force max component initial, final = 0.307756 1.6945e-09 Final line search alpha, max atom move = 1 1.6945e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86355 | 0.86355 | 0.86355 | 0.0 | 88.72 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.73 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 1.72 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.06563 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 58 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 : 1306753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306753 -390.4057 -390.4057 94.612198 38.190828 -44.310405 289.95617 -390.4057 0 1306800 -390.40722 -390.40722 13.789587 13.746799 13.47491 14.147051 -390.40722 0 1306900 -390.40728 -390.40728 0.4097086 1.9897537 1.8297802 -2.5904081 -390.40728 0 1307000 -390.40728 -390.40728 -0.28767964 0.30646321 0.3264184 -1.4959205 -390.40728 0 1307100 -390.40728 -390.40728 -0.223016 -0.26939576 -0.45272098 0.053068731 -390.40728 0 1307200 -390.40728 -390.40728 0.0066422221 -0.0048450427 -0.0010227871 0.025794496 -390.40728 0 1307300 -390.40728 -390.40728 0.00042149884 -0.00065785512 0.00050064976 0.0014217019 -390.40728 0 1307400 -390.40728 -390.40728 1.52927e-05 1.5825276e-05 1.3087619e-05 1.6965205e-05 -390.40728 0 1307500 -390.40728 -390.40728 7.421898e-08 -1.0138298e-05 1.0375115e-05 -1.4159781e-08 -390.40728 0 1307600 -390.40728 -390.40728 1.3237146e-08 1.3427352e-08 1.1977041e-08 1.4307044e-08 -390.40728 0 Loop time of 0.857214 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40569967 -390.407284582 -390.407284582 Force two-norm initial, final = 0.370913 3.04998e-11 Force max component initial, final = 0.344946 1.70183e-11 Final line search alpha, max atom move = 1 1.70183e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73546 | 0.73546 | 0.73546 | 0.0 | 85.80 Neigh | 0.022167 | 0.022167 | 0.022167 | 0.0 | 2.59 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 2.79 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.11 Other | | 0.07459 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 48 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 : 1307600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307600 -390.36158 -390.36158 114.4222 1.4623381 -32.572324 374.37659 -390.36158 0 1307700 -390.36441 -390.36441 1.2214422 -15.703268 5.682523 13.685071 -390.36441 0 1307800 -390.36444 -390.36444 -0.066357254 -0.050762327 -0.13566972 -0.012639717 -390.36444 0 1307900 -390.36444 -390.36444 -0.072601193 -0.034411905 0.16086475 -0.34425642 -390.36444 0 1308000 -390.36444 -390.36444 -0.22619657 -0.21053474 -0.058221791 -0.40983316 -390.36444 0 1308100 -390.36444 -390.36444 -0.0546647 -0.13746787 0.0014097897 -0.02793602 -390.36444 0 1308200 -390.36444 -390.36444 -0.0049811478 -0.008751713 -0.0019799734 -0.0042117569 -390.36444 0 1308300 -390.36444 -390.36444 -0.00035239702 -0.00053515291 -0.00054830693 2.6268789e-05 -390.36444 0 1308400 -390.36444 -390.36444 -1.8258987e-06 -3.1053139e-06 -9.2160149e-06 6.8436326e-06 -390.36444 0 1308500 -390.36444 -390.36444 -2.2039595e-08 -4.1668084e-08 -7.9929636e-08 5.5478935e-08 -390.36444 0 1308600 -390.36444 -390.36444 -4.3668132e-10 1.9831881e-10 -2.2039029e-09 6.9554014e-10 -390.36444 0 1308648 -390.36444 -390.36444 2.0286447e-09 5.489045e-10 2.8629141e-09 2.6741154e-09 -390.36444 0 Loop time of 1.10965 on 1 procs for 1048 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.36158464 -390.364443005 -390.364443005 Force two-norm initial, final = 0.473644 4.87958e-12 Force max component initial, final = 0.44547 3.40769e-12 Final line search alpha, max atom move = 1 3.40769e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9436 | 0.9436 | 0.9436 | 0.0 | 85.04 Neigh | 0.031717 | 0.031717 | 0.031717 | 0.0 | 2.86 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 2.87 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.11 Other | | 0.1011 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 72 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 : 1308648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308648 -390.31754 -390.31754 161.65129 -11.905765 7.7498907 489.10973 -390.31754 0 1308700 -390.32252 -390.32252 -65.661407 -83.159077 -39.105721 -74.719423 -390.32252 0 1308800 -390.32287 -390.32287 7.5472898 4.9987553 10.56135 7.0817637 -390.32287 0 1308900 -390.32287 -390.32287 -0.35462287 -0.036315576 2.060194 -3.087747 -390.32287 0 1309000 -390.32288 -390.32288 -0.019414013 0.13480746 0.085983067 -0.27903257 -390.32288 0 1309100 -390.32288 -390.32288 0.023315377 0.051241464 0.011935069 0.0067695975 -390.32288 0 1309200 -390.32288 -390.32288 -0.0033198186 -0.021441132 0.0052269762 0.0062547002 -390.32288 0 1309300 -390.32288 -390.32288 -0.00022072878 0.002203531 0.0032507077 -0.006116425 -390.32288 0 1309400 -390.32288 -390.32288 -0.00073430257 0.0028625158 -0.0013443351 -0.0037210884 -390.32288 0 1309412 -390.32288 -390.32288 -6.785174e-05 0.0023058192 -0.00099465525 -0.0015147192 -390.32288 0 Loop time of 0.823173 on 1 procs for 764 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317542042 -390.32287523 -390.32287523 Force two-norm initial, final = 0.617444 4.77006e-06 Force max component initial, final = 0.582159 2.74625e-06 Final line search alpha, max atom move = 1 2.74625e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69227 | 0.69227 | 0.69227 | 0.0 | 84.10 Neigh | 0.035659 | 0.035659 | 0.035659 | 0.0 | 4.33 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 2.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.10 Other | | 0.07097 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 86 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 : 1309412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309412 -390.28213 -390.28213 192.9453 26.010167 43.675902 509.14984 -390.28213 0 1309500 -390.28767 -390.28767 -35.659386 -42.927778 -44.481733 -19.568646 -390.28767 0 1309600 -390.28774 -390.28774 0.021873531 0.059339528 0.11046025 -0.10417919 -390.28774 0 1309700 -390.28774 -390.28774 0.27090003 0.27184113 0.23272531 0.30813364 -390.28774 0 1309800 -390.28774 -390.28774 -0.045608532 -0.048516074 -0.04067815 -0.047631373 -390.28774 0 1309825 -390.28774 -390.28774 -0.014935407 -0.016240202 -0.020775986 -0.0077900321 -390.28774 0 Loop time of 0.442319 on 1 procs for 413 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.282133439 -390.287744795 -390.287744795 Force two-norm initial, final = 0.647772 3.35324e-05 Force max component initial, final = 0.606281 2.47475e-05 Final line search alpha, max atom move = 1 2.47475e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35248 | 0.35248 | 0.35248 | 0.0 | 79.69 Neigh | 0.038662 | 0.038662 | 0.038662 | 0.0 | 8.74 Comm | 0.013736 | 0.013736 | 0.013736 | 0.0 | 3.11 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.11 Other | | 0.03687 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 1309825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309825 -390.25001 -390.25001 150.63671 70.088668 33.805796 348.01567 -390.25001 0 1309900 -390.25278 -390.25278 -24.161889 -13.413672 -34.430237 -24.641757 -390.25278 0 1310000 -390.2528 -390.2528 0.91569304 2.2048978 -0.93179173 1.4739731 -390.2528 0 1310100 -390.2528 -390.2528 0.058272904 -0.010688019 -0.049914076 0.23542081 -390.2528 0 1310200 -390.2528 -390.2528 0.17583551 0.20748624 0.1980961 0.1219242 -390.2528 0 1310300 -390.2528 -390.2528 0.049756451 0.075310516 0.0020966774 0.071862161 -390.2528 0 1310304 -390.2528 -390.2528 0.068418149 0.075382713 0.0578879 0.071983834 -390.2528 0 Loop time of 0.502123 on 1 procs for 479 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.250009385 -390.252802517 -390.252802517 Force two-norm initial, final = 0.457248 0.000167332 Force max component initial, final = 0.414588 8.98325e-05 Final line search alpha, max atom move = 1 8.98325e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4071 | 0.4071 | 0.4071 | 0.0 | 81.08 Neigh | 0.036547 | 0.036547 | 0.036547 | 0.0 | 7.28 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 3.03 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.04264 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 77 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 : 1310304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310304 -390.26608 -390.26608 -117.57703 -4.0859823 -111.62019 -237.02493 -390.26608 0 1310400 -390.26666 -390.26666 4.7763308 13.097636 -1.8934875 3.1248436 -390.26666 0 1310500 -390.26667 -390.26667 -0.42027151 -0.57076521 0.083507315 -0.77355663 -390.26667 0 1310600 -390.26667 -390.26667 -0.094996042 -0.12948933 -0.08805615 -0.067442642 -390.26667 0 1310700 -390.26667 -390.26667 0.0091450088 -0.0059887606 0.0098946655 0.023529121 -390.26667 0 1310800 -390.26667 -390.26667 -0.0045707895 -0.00034290044 -0.0053472774 -0.0080221907 -390.26667 0 1310900 -390.26667 -390.26667 -0.00032706792 -0.00047404253 -0.00015651014 -0.0003506511 -390.26667 0 1311000 -390.26667 -390.26667 4.6260163e-07 2.7125615e-07 -1.3331702e-05 1.4448251e-05 -390.26667 0 1311100 -390.26667 -390.26667 -3.7834622e-09 6.5860536e-09 -2.1098359e-08 3.1619191e-09 -390.26667 0 1311200 -390.26667 -390.26667 -2.3185592e-09 -9.0770903e-09 3.8665899e-10 1.7347535e-09 -390.26667 0 Loop time of 0.925819 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266077689 -390.266666663 -390.266666663 Force two-norm initial, final = 0.317885 1.20807e-11 Force max component initial, final = 0.282445 1.08131e-11 Final line search alpha, max atom move = 1 1.08131e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78765 | 0.78765 | 0.78765 | 0.0 | 85.08 Neigh | 0.027338 | 0.027338 | 0.027338 | 0.0 | 2.95 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 2.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.11 Other | | 0.08319 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1311200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311200 -390.22862 -390.22862 181.03508 112.29334 51.528399 379.2835 -390.22862 0 1311300 -390.23141 -390.23141 5.9043363 5.3806406 3.0024444 9.3299238 -390.23141 0 1311400 -390.23141 -390.23141 0.35843163 0.43202696 -0.19500871 0.83827663 -390.23141 0 1311500 -390.23141 -390.23141 0.12349848 0.42704162 -0.094749261 0.038203074 -390.23141 0 1311600 -390.23141 -390.23141 -0.05427331 -0.039778336 -0.064273275 -0.058768319 -390.23141 0 1311700 -390.23141 -390.23141 -0.09516957 -0.047947895 -0.22416149 -0.013399327 -390.23141 0 1311800 -390.23141 -390.23141 -0.060485513 -0.13318797 -0.054004138 0.0057355717 -390.23141 0 1311900 -390.23141 -390.23141 -0.023855322 -0.022103445 -0.037344295 -0.012118228 -390.23141 0 1312000 -390.23141 -390.23141 -0.025560798 -0.03340699 -0.018454567 -0.024820837 -390.23141 0 1312100 -390.23141 -390.23141 -0.0090323858 -0.012558046 -0.010282142 -0.0042569697 -390.23141 0 1312200 -390.23141 -390.23141 -0.041940783 -0.065674451 -0.019762 -0.0403859 -390.23141 0 1312300 -390.23141 -390.23141 8.2457282e-05 0.0012471046 -0.009057442 0.0080577093 -390.23141 0 1312400 -390.23141 -390.23141 0.00015241287 0.00025982964 8.8609307e-05 0.00010879967 -390.23141 0 1312500 -390.23141 -390.23141 -2.2042144e-05 -1.3341268e-05 -3.2977172e-05 -1.9807991e-05 -390.23141 0 1312505 -390.23141 -390.23141 -5.9934467e-07 3.1612206e-06 -7.9089668e-06 2.9497122e-06 -390.23141 0 Loop time of 1.31591 on 1 procs for 1305 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.228624617 -390.231414613 -390.231414613 Force two-norm initial, final = 0.504488 1.54594e-08 Force max component initial, final = 0.451875 9.42484e-09 Final line search alpha, max atom move = 1 9.42484e-09 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 85.78 Neigh | 0.029041 | 0.029041 | 0.029041 | 0.0 | 2.21 Comm | 0.037045 | 0.037045 | 0.037045 | 0.0 | 2.82 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.11 Other | | 0.1193 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 1312505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312505 -390.18948 -390.18948 196.30881 115.48957 58.693077 414.74378 -390.18948 0 1312600 -390.19243 -390.19243 -16.464213 -41.669989 12.144387 -19.867037 -390.19243 0 1312700 -390.19245 -390.19245 -0.076289539 0.041168271 0.066078476 -0.33611536 -390.19245 0 1312800 -390.19245 -390.19245 -0.7151569 -0.7922841 -1.0962042 -0.25698239 -390.19245 0 1312900 -390.19245 -390.19245 -0.03552692 0.27178982 -0.0026687126 -0.37570186 -390.19245 0 1313000 -390.19245 -390.19245 0.0088416767 0.0028438981 -0.00048561857 0.024166751 -390.19245 0 1313100 -390.19245 -390.19245 0.01098253 0.0054048922 0.011952987 0.01558971 -390.19245 0 1313200 -390.19245 -390.19245 -0.0054365098 -0.0040923379 -0.0053688273 -0.0068483643 -390.19245 0 1313300 -390.19245 -390.19245 -0.00015498622 -0.0001546729 -0.00017122389 -0.00013906186 -390.19245 0 1313312 -390.19245 -390.19245 2.8066696e-07 7.9504066e-06 1.1995039e-06 -8.3079096e-06 -390.19245 0 Loop time of 1.00646 on 1 procs for 807 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.189475684 -390.192448368 -390.192448368 Force two-norm initial, final = 0.544291 1.53747e-08 Force max component initial, final = 0.494273 9.90165e-09 Final line search alpha, max atom move = 1 9.90165e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85899 | 0.85899 | 0.85899 | 0.0 | 85.35 Neigh | 0.030803 | 0.030803 | 0.030803 | 0.0 | 3.06 Comm | 0.022001 | 0.022001 | 0.022001 | 0.0 | 2.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.08 Other | | 0.09368 | | | 9.31 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 1313312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313312 -390.15008 -390.15008 222.4909 128.10804 60.371689 478.99298 -390.15008 0 1313400 -390.15365 -390.15365 23.019653 44.369947 6.5624232 18.126589 -390.15365 0 1313500 -390.1537 -390.1537 -0.4805563 -0.59491681 -0.64350457 -0.20324752 -390.1537 0 1313600 -390.1537 -390.1537 -0.18074464 -0.21824881 -0.21624843 -0.10773669 -390.1537 0 1313700 -390.1537 -390.1537 -0.12140255 0.056071289 -0.18446528 -0.23581365 -390.1537 0 1313800 -390.1537 -390.1537 -0.13658326 -0.28669778 -0.090527967 -0.032524023 -390.1537 0 1313900 -390.1537 -390.1537 -0.016820533 -0.038139734 0.0043717098 -0.016693576 -390.1537 0 1314000 -390.1537 -390.1537 -0.0088001759 -0.0028838678 -0.0065011763 -0.017015484 -390.1537 0 1314100 -390.1537 -390.1537 0.0026955408 0.003113709 0.0027398491 0.0022330644 -390.1537 0 1314200 -390.1537 -390.1537 -0.00026246505 0.00060003379 -0.0023935299 0.0010061009 -390.1537 0 1314254 -390.1537 -390.1537 -0.0010291232 -0.00019381849 -0.0012629375 -0.0016306137 -390.1537 0 Loop time of 1.15147 on 1 procs for 942 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.150079365 -390.153698328 -390.153698328 Force two-norm initial, final = 0.6194 2.48959e-06 Force max component initial, final = 0.571036 1.94408e-06 Final line search alpha, max atom move = 1 1.94408e-06 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96915 | 0.96915 | 0.96915 | 0.0 | 84.17 Neigh | 0.041258 | 0.041258 | 0.041258 | 0.0 | 3.58 Comm | 0.050337 | 0.050337 | 0.050337 | 0.0 | 4.37 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.09 Other | | 0.08958 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 94 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 : 1314254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314254 -390.11704 -390.11704 241.52476 158.57493 51.428773 514.57057 -390.11704 0 1314300 -390.12094 -390.12094 -1.2958044 -2.3783011 0.84734868 -2.3564608 -390.12094 0 1314400 -390.12111 -390.12111 -1.1417545 -1.0651078 0.54882027 -2.908976 -390.12111 0 1314500 -390.12111 -390.12111 -0.90032747 0.34716902 -1.8203098 -1.2278416 -390.12111 0 1314600 -390.12111 -390.12111 -1.0311911 -2.1209832 -1.6076934 0.63510312 -390.12111 0 1314700 -390.12111 -390.12111 -0.015553178 -0.0080613529 -0.014231799 -0.024366382 -390.12111 0 1314784 -390.12111 -390.12111 -0.022668015 -0.020771302 -0.029389063 -0.017843679 -390.12111 0 Loop time of 0.602845 on 1 procs for 530 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.11704337 -390.121114066 -390.121114066 Force two-norm initial, final = 0.665528 4.81831e-05 Force max component initial, final = 0.613709 3.50697e-05 Final line search alpha, max atom move = 1 3.50697e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49696 | 0.49696 | 0.49696 | 0.0 | 82.44 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 3.90 Comm | 0.026569 | 0.026569 | 0.026569 | 0.0 | 4.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.05514 | | | 9.15 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: 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 = 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 : 1314784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314784 -390.09508 -390.09508 234.21377 190.32243 32.262785 480.05611 -390.09508 0 1314800 -390.09786 -390.09786 143.50829 292.16201 40.670627 97.692237 -390.09786 0 1314900 -390.09869 -390.09869 -2.9184348 16.549737 -14.764188 -10.540854 -390.09869 0 1315000 -390.0987 -390.0987 1.1509228 1.0559655 0.76079362 1.6360094 -390.0987 0 1315100 -390.0987 -390.0987 0.81799951 0.65882361 0.49677138 1.2984035 -390.0987 0 1315200 -390.0987 -390.0987 -0.43435216 -0.37736619 -0.79188704 -0.13380326 -390.0987 0 1315300 -390.0987 -390.0987 -0.06841393 0.096875237 -0.17382809 -0.12828894 -390.0987 0 1315400 -390.0987 -390.0987 -0.010469955 -0.0055967627 -0.012908258 -0.012904845 -390.0987 0 1315500 -390.0987 -390.0987 -0.00029243446 0.0026772646 0.00082616608 -0.0043807341 -390.0987 0 1315600 -390.0987 -390.0987 3.8011314e-05 0.00020382541 -6.9383488e-05 -2.0407978e-05 -390.0987 0 1315700 -390.0987 -390.0987 2.2271577e-06 5.4532537e-06 3.3778114e-06 -2.1495919e-06 -390.0987 0 1315800 -390.0987 -390.0987 1.305268e-09 3.893717e-09 -2.6745913e-09 2.6966783e-09 -390.0987 0 1315900 -390.0987 -390.0987 9.0524789e-10 9.3422967e-10 3.3712788e-09 -1.5897648e-09 -390.0987 0 1315954 -390.0987 -390.0987 -2.5052707e-09 -3.9358184e-09 1.1832573e-09 -4.7632511e-09 -390.0987 0 Loop time of 1.06261 on 1 procs for 1170 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.095076783 -390.098703181 -390.098703181 Force two-norm initial, final = 0.633103 7.56387e-12 Force max component initial, final = 0.572837 5.68437e-12 Final line search alpha, max atom move = 1 5.68437e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90249 | 0.90249 | 0.90249 | 0.0 | 84.93 Neigh | 0.025651 | 0.025651 | 0.025651 | 0.0 | 2.41 Comm | 0.029589 | 0.029589 | 0.029589 | 0.0 | 2.78 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.11 Other | | 0.1035 | | | 9.74 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: 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 = 66 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 : 1315954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315954 -390.0844 -390.0844 193.3277 193.11561 9.8740449 376.99346 -390.0844 0 1316000 -390.08646 -390.08646 -3.7722397 -9.6189764 -1.2493964 -0.44834645 -390.08646 0 1316100 -390.0866 -390.0866 -8.9489451 -10.648321 -6.4018551 -9.7966589 -390.0866 0 1316200 -390.08661 -390.08661 -0.68447506 -0.21900781 -0.69704548 -1.1373719 -390.08661 0 1316300 -390.08661 -390.08661 -0.90546464 -0.70673799 -0.74722122 -1.2624347 -390.08661 0 1316400 -390.08661 -390.08661 0.0051109904 0.17535875 -0.0342441 -0.12578167 -390.08661 0 1316500 -390.08661 -390.08661 0.0022240925 0.01176951 0.01566169 -0.020758923 -390.08661 0 1316600 -390.08661 -390.08661 -4.0335501e-05 -0.00061294142 -0.00046972853 0.00096166345 -390.08661 0 1316677 -390.08661 -390.08661 0.00017820857 0.0012421234 0.00091850844 -0.0016260061 -390.08661 0 Loop time of 0.818666 on 1 procs for 723 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.084397244 -390.086607298 -390.086607298 Force two-norm initial, final = 0.5158 2.68414e-06 Force max component initial, final = 0.450097 1.94147e-06 Final line search alpha, max atom move = 1 1.94147e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67089 | 0.67089 | 0.67089 | 0.0 | 81.95 Neigh | 0.040128 | 0.040128 | 0.040128 | 0.0 | 4.90 Comm | 0.03299 | 0.03299 | 0.03299 | 0.0 | 4.03 Output | 0.016291 | 0.016291 | 0.016291 | 0.0 | 1.99 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.08 Other | | 0.05767 | | | 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: 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 = 100 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316677 -390.08126 -390.08126 110.1511 136.86937 -13.196735 206.78067 -390.08126 0 1316700 -390.08176 -390.08176 -17.6213 -2.9050777 -18.678922 -31.2799 -390.08176 0 1316800 -390.08188 -390.08188 0.29221634 3.6162192 -1.0519955 -1.6875747 -390.08188 0 1316900 -390.08189 -390.08189 -0.48294032 0.023130866 -0.81894698 -0.65300483 -390.08189 0 1317000 -390.08189 -390.08189 0.1265571 0.20720491 0.084509857 0.08795655 -390.08189 0 1317100 -390.08189 -390.08189 0.022769425 -0.0089267541 0.050858633 0.026376397 -390.08189 0 1317200 -390.08189 -390.08189 5.1064497e-06 4.835815e-07 2.8920893e-05 -1.4085126e-05 -390.08189 0 1317300 -390.08189 -390.08189 9.4874655e-07 -1.3466965e-06 -7.2614228e-06 1.1454359e-05 -390.08189 0 1317400 -390.08189 -390.08189 1.3717835e-07 1.8701746e-07 1.0568994e-07 1.1882765e-07 -390.08189 0 1317500 -390.08189 -390.08189 2.5092947e-10 3.1395001e-10 8.9267009e-11 3.495714e-10 -390.08189 0 1317600 -390.08189 -390.08189 2.1538915e-10 -3.8466515e-09 1.1614802e-09 3.3313388e-09 -390.08189 0 1317641 -390.08189 -390.08189 -1.3168839e-09 3.3085296e-10 -2.5291259e-09 -1.7523786e-09 -390.08189 0 Loop time of 0.958696 on 1 procs for 964 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.081257995 -390.081885102 -390.081885102 Force two-norm initial, final = 0.300816 4.30291e-12 Force max component initial, final = 0.246989 3.02198e-12 Final line search alpha, max atom move = 1 3.02198e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84106 | 0.84106 | 0.84106 | 0.0 | 87.73 Neigh | 0.021059 | 0.021059 | 0.021059 | 0.0 | 2.20 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.47 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.10 Other | | 0.07171 | | | 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: 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 = 54 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 : 1317641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317641 -390.08196 -390.08196 5.6560489 36.972222 -39.511182 19.507106 -390.08196 0 1317700 -390.08196 -390.08196 -0.88829407 -1.015259 -0.8164188 -0.83320441 -390.08196 0 1317800 -390.08196 -390.08196 -0.020602754 -0.031180766 -0.050259882 0.019632387 -390.08196 0 1317900 -390.08196 -390.08196 -0.0070042931 0.0080203214 0.0056868628 -0.034720064 -390.08196 0 1318000 -390.08196 -390.08196 3.9162281e-05 0.0013546249 -0.0012668391 2.9701006e-05 -390.08196 0 1318100 -390.08196 -390.08196 9.9505056e-07 2.0347275e-06 -2.8176712e-07 1.2321913e-06 -390.08196 0 1318200 -390.08196 -390.08196 1.3753112e-08 1.7048325e-08 3.3064898e-08 -8.8538858e-09 -390.08196 0 1318300 -390.08196 -390.08196 1.1854626e-09 2.8117912e-10 6.1963155e-10 2.6555771e-09 -390.08196 0 1318309 -390.08196 -390.08196 -1.044874e-09 -7.0681942e-10 -7.859878e-10 -1.6418148e-09 -390.08196 0 Loop time of 0.730548 on 1 procs for 668 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.081955428 -390.081961203 -390.081961203 Force two-norm initial, final = 0.0689722 3.07024e-12 Force max component initial, final = 0.0472059 1.96153e-12 Final line search alpha, max atom move = 1 1.96153e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61108 | 0.61108 | 0.61108 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 2.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.11 Other | | 0.1021 | | | 13.98 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: 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 : 1318309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318309 -390.08632 -390.08632 -94.279155 -58.981552 -59.954406 -163.90151 -390.08632 0 1318400 -390.08696 -390.08696 1.954845 3.2153441 4.5508938 -1.9017028 -390.08696 0 1318500 -390.08697 -390.08697 1.0080312 -0.91172753 2.1802858 1.7555353 -390.08697 0 1318600 -390.08697 -390.08697 0.88218398 2.7419017 -0.77913705 0.68378733 -390.08697 0 1318700 -390.08697 -390.08697 -2.2704516 -1.7448332 -2.6861021 -2.3804193 -390.08697 0 1318800 -390.08697 -390.08697 -0.053649106 -0.092533294 -0.025723403 -0.04269062 -390.08697 0 1318900 -390.08697 -390.08697 -0.12192648 -0.043972009 -0.08611631 -0.23569113 -390.08697 0 1319000 -390.08697 -390.08697 -0.080370992 -0.032423239 -0.12771463 -0.080975108 -390.08697 0 1319100 -390.08697 -390.08697 0.027001408 0.026465841 0.012110551 0.042427832 -390.08697 0 1319200 -390.08697 -390.08697 0.028233759 0.064893211 -0.012191217 0.031999284 -390.08697 0 1319300 -390.08697 -390.08697 0.021450417 0.02258282 0.041161203 0.00060722921 -390.08697 0 1319400 -390.08697 -390.08697 -0.00092813276 -0.00097604919 0.0043756757 -0.0061840248 -390.08697 0 1319500 -390.08697 -390.08697 -0.002643924 -0.0019473234 -0.0053864496 -0.00059799913 -390.08697 0 1319600 -390.08697 -390.08697 0.0012499215 0.0010327972 0.00074814731 0.0019688201 -390.08697 0 1319700 -390.08697 -390.08697 -2.719254e-05 -0.00010071342 0.00055076013 -0.00053162434 -390.08697 0 1319800 -390.08697 -390.08697 1.1139528e-08 3.886e-09 -2.7693718e-08 5.7226301e-08 -390.08697 0 1319900 -390.08697 -390.08697 1.7376336e-08 2.5485797e-08 1.5907888e-08 1.0735324e-08 -390.08697 0 1319969 -390.08697 -390.08697 2.2124482e-09 2.9352714e-09 2.8086253e-09 8.9344785e-10 -390.08697 0 Loop time of 1.89763 on 1 procs for 1660 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086321984 -390.086971561 -390.086971561 Force two-norm initial, final = 0.227154 5.25026e-12 Force max component initial, final = 0.195822 3.5062e-12 Final line search alpha, max atom move = 1 3.5062e-12 Iterations, force evaluations = 1660 3320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6507 | 1.6507 | 1.6507 | 0.0 | 86.99 Neigh | 0.029229 | 0.029229 | 0.029229 | 0.0 | 1.54 Comm | 0.060197 | 0.060197 | 0.060197 | 0.0 | 3.17 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.09 Other | | 0.1554 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 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 : 1319969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319969 -390.09737 -390.09737 -168.06539 -115.61263 -69.594716 -318.98881 -390.09737 0 1320000 -390.09928 -390.09928 44.883763 57.318138 56.544639 20.788513 -390.09928 0 1320100 -390.09951 -390.09951 -7.7876001 9.7290081 -20.555256 -12.536553 -390.09951 0 1320200 -390.09953 -390.09953 -1.4160161 -1.1487361 -0.16797578 -2.9313364 -390.09953 0 1320300 -390.09953 -390.09953 -0.86549435 -0.044990253 -1.0491452 -1.5023476 -390.09953 0 1320400 -390.09953 -390.09953 0.51407478 0.63913789 0.36608613 0.53700031 -390.09953 0 1320500 -390.09953 -390.09953 0.27537968 0.49873782 0.060081915 0.26731929 -390.09953 0 1320600 -390.09953 -390.09953 0.13567368 0.1903907 0.098489332 0.11814099 -390.09953 0 1320700 -390.09953 -390.09953 0.054817744 0.04504542 -0.003696046 0.12310386 -390.09953 0 1320800 -390.09953 -390.09953 0.059381186 -0.017992256 0.10542948 0.090706331 -390.09953 0 1320900 -390.09953 -390.09953 0.056339417 0.068852264 -0.0063307934 0.10649678 -390.09953 0 1321000 -390.09953 -390.09953 0.035846067 0.037396659 0.07482359 -0.0046820461 -390.09953 0 1321100 -390.09953 -390.09953 -0.0057076542 -0.0018141291 -0.0093742416 -0.0059345919 -390.09953 0 1321200 -390.09953 -390.09953 0.00034646484 0.00033412314 0.00032856933 0.00037670204 -390.09953 0 1321300 -390.09953 -390.09953 -1.5805273e-06 5.4447381e-06 -1.0519689e-05 3.3336892e-07 -390.09953 0 1321400 -390.09953 -390.09953 1.0924577e-06 1.0775588e-06 1.126935e-06 1.0728795e-06 -390.09953 0 1321500 -390.09953 -390.09953 -2.0315422e-08 -3.1237462e-09 -4.581468e-08 -1.2007841e-08 -390.09953 0 1321563 -390.09953 -390.09953 4.8303013e-10 9.575909e-09 -5.9434735e-09 -2.1833451e-09 -390.09953 0 Loop time of 2.17428 on 1 procs for 1594 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.097371422 -390.099530716 -390.099530716 Force two-norm initial, final = 0.425864 1.3869e-11 Force max component initial, final = 0.38102 1.14341e-11 Final line search alpha, max atom move = 1 1.14341e-11 Iterations, force evaluations = 1594 3188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8741 | 1.8741 | 1.8741 | 0.0 | 86.19 Neigh | 0.049439 | 0.049439 | 0.049439 | 0.0 | 2.27 Comm | 0.066329 | 0.066329 | 0.066329 | 0.0 | 3.05 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.02 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.09 Other | | 0.1822 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 104 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 : 1321563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321563 -390.11882 -390.11882 -215.61926 -138.00291 -76.024564 -432.8303 -390.11882 0 1321600 -390.12213 -390.12213 13.652859 24.619686 7.4054803 8.9334094 -390.12213 0 1321700 -390.12244 -390.12244 -0.20805995 -2.0917706 -0.44357992 1.9111706 -390.12244 0 1321800 -390.12244 -390.12244 -1.0968998 -1.9237445 -0.041548632 -1.3254063 -390.12244 0 1321900 -390.12244 -390.12244 -0.28428067 -0.13692458 -0.26792472 -0.44799272 -390.12244 0 1322000 -390.12244 -390.12244 -0.016729985 -0.046985798 0.063063821 -0.066267978 -390.12244 0 1322060 -390.12244 -390.12244 -0.051339703 -0.10159331 -0.020753404 -0.031672393 -390.12244 0 Loop time of 0.754374 on 1 procs for 497 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.118816281 -390.12244482 -390.12244482 Force two-norm initial, final = 0.566606 0.000150613 Force max component initial, final = 0.516777 0.000121246 Final line search alpha, max atom move = 1 0.000121246 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64741 | 0.64741 | 0.64741 | 0.0 | 85.82 Neigh | 0.031349 | 0.031349 | 0.031349 | 0.0 | 4.16 Comm | 0.016446 | 0.016446 | 0.016446 | 0.0 | 2.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.08 Other | | 0.05847 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 62 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 : 1322060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322060 -390.15192 -390.15192 -243.77536 -145.26347 -84.248818 -501.8138 -390.15192 0 1322100 -390.15585 -390.15585 -15.492034 -19.158289 -17.340218 -9.9775937 -390.15585 0 1322200 -390.15619 -390.15619 -4.8351408 -3.5911113 6.8182487 -17.73256 -390.15619 0 1322300 -390.15622 -390.15622 0.47633994 0.0096244297 1.1312222 0.28817319 -390.15622 0 1322400 -390.15622 -390.15622 0.11613386 0.2216479 -0.040099101 0.16685277 -390.15622 0 1322500 -390.15622 -390.15622 -0.070810174 -0.037764744 0.005137382 -0.17980316 -390.15622 0 1322589 -390.15622 -390.15622 0.013566553 0.01558338 0.026802592 -0.0016863127 -390.15622 0 Loop time of 0.635478 on 1 procs for 529 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 = -390.151920259 -390.156221022 -390.156221022 Force two-norm initial, final = 0.651106 3.96214e-05 Force max component initial, final = 0.598831 3.19682e-05 Final line search alpha, max atom move = 1 3.19682e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52089 | 0.52089 | 0.52089 | 0.0 | 81.97 Neigh | 0.040883 | 0.040883 | 0.040883 | 0.0 | 6.43 Comm | 0.018978 | 0.018978 | 0.018978 | 0.0 | 2.99 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.10 Other | | 0.05395 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 76 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 : 1322589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322589 -390.19402 -390.19402 -257.25097 -152.55185 -91.525752 -527.67532 -390.19402 0 1322600 -390.19738 -390.19738 -225.04077 -220.48779 -287.48716 -167.14735 -390.19738 0 1322700 -390.1982 -390.1982 -0.77486265 -1.1503054 0.086315142 -1.2605977 -390.1982 0 1322800 -390.1982 -390.1982 1.1340857 2.4942938 0.68215803 0.22580537 -390.1982 0 1322900 -390.1982 -390.1982 0.60278433 -0.30148517 0.73358202 1.3762561 -390.1982 0 1323000 -390.1982 -390.1982 0.072474325 0.11591214 0.09484532 0.0066655132 -390.1982 0 1323100 -390.1982 -390.1982 -0.040033197 -0.020801567 -0.11184063 0.012542607 -390.1982 0 1323200 -390.1982 -390.1982 -0.078027305 -0.14617107 -0.0920515 0.0041406515 -390.1982 0 1323300 -390.1982 -390.1982 0.13184796 -0.022139368 0.30886692 0.10881633 -390.1982 0 1323400 -390.1982 -390.1982 0.0067247592 0.0079244064 -0.0032130584 0.01546293 -390.1982 0 1323455 -390.1982 -390.1982 -0.015972944 -0.024970331 -0.010358794 -0.012589707 -390.1982 0 Loop time of 0.958074 on 1 procs for 866 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 = -390.194016517 -390.198203574 -390.198203574 Force two-norm initial, final = 0.684788 3.94326e-05 Force max component initial, final = 0.629368 2.97696e-05 Final line search alpha, max atom move = 1 2.97696e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80778 | 0.80778 | 0.80778 | 0.0 | 84.31 Neigh | 0.037527 | 0.037527 | 0.037527 | 0.0 | 3.92 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 2.85 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.08433 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 1323455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323455 -390.2406 -390.2406 -258.29655 -156.14594 -91.968359 -526.77535 -390.2406 0 1323500 -390.24425 -390.24425 -7.8201639 0.57949991 -15.129869 -8.910122 -390.24425 0 1323600 -390.24443 -390.24443 0.53705867 0.71607496 0.41421484 0.48088622 -390.24443 0 1323700 -390.24443 -390.24443 -0.88198781 -0.43122179 -0.66841748 -1.5463241 -390.24443 0 1323800 -390.24443 -390.24443 -0.14828591 -0.0040550206 -0.45221011 0.011407398 -390.24443 0 1323900 -390.24443 -390.24443 0.26793992 0.36299231 0.18400983 0.25681762 -390.24443 0 1324000 -390.24443 -390.24443 0.057541404 -0.15414889 0.31001674 0.016756362 -390.24443 0 1324100 -390.24443 -390.24443 0.16173682 -0.095206216 0.166982 0.41343466 -390.24443 0 1324200 -390.24443 -390.24443 0.032319085 0.071904593 0.004010182 0.021042481 -390.24443 0 1324300 -390.24443 -390.24443 0.0027766295 -0.0018663467 0.0073068672 0.0028893679 -390.24443 0 1324400 -390.24443 -390.24443 0.00018179589 0.00012144046 0.00025489122 0.000169056 -390.24443 0 1324467 -390.24443 -390.24443 -0.00016939791 0.00014443167 -0.0005207116 -0.0001319138 -390.24443 0 Loop time of 1.15391 on 1 procs for 1012 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.240601764 -390.244430566 -390.244430566 Force two-norm initial, final = 0.684445 6.72796e-07 Force max component initial, final = 0.627993 6.20498e-07 Final line search alpha, max atom move = 1 6.20498e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98406 | 0.98406 | 0.98406 | 0.0 | 85.28 Neigh | 0.031424 | 0.031424 | 0.031424 | 0.0 | 2.72 Comm | 0.031788 | 0.031788 | 0.031788 | 0.0 | 2.75 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.10 Other | | 0.1052 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1324467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324467 -390.28874 -390.28874 -255.38952 -152.70579 -82.946728 -530.51604 -390.28874 0 1324500 -390.29245 -390.29245 -48.016887 -100.12129 68.884944 -112.81431 -390.29245 0 1324600 -390.29273 -390.29273 1.001485 0.92969395 1.1192208 0.95554031 -390.29273 0 1324700 -390.29273 -390.29273 0.6217805 0.84970527 0.99526053 0.020375708 -390.29273 0 1324800 -390.29273 -390.29273 0.64426538 0.79689565 1.0692194 0.066681099 -390.29273 0 1324900 -390.29273 -390.29273 0.21884038 -0.084977025 0.35612304 0.38537513 -390.29273 0 1325000 -390.29273 -390.29273 0.32904631 0.33813854 0.47550576 0.17349462 -390.29273 0 1325100 -390.29273 -390.29273 0.11257562 0.1560716 0.10075987 0.0808954 -390.29273 0 1325200 -390.29273 -390.29273 0.049154994 0.087001963 -0.010059263 0.070522283 -390.29273 0 1325300 -390.29273 -390.29273 -0.12187606 -0.13970694 -0.1211717 -0.10474955 -390.29273 0 1325400 -390.29273 -390.29273 -0.00051704792 -2.7054633e-05 0.00047436615 -0.0019984553 -390.29273 0 1325500 -390.29273 -390.29273 0.00013442225 0.0001733516 0.00026036951 -3.045435e-05 -390.29273 0 1325600 -390.29273 -390.29273 9.3184771e-09 -9.0750678e-08 6.0473466e-08 5.8232644e-08 -390.29273 0 1325699 -390.29273 -390.29273 5.000679e-10 9.9465539e-10 1.0574747e-10 3.9980084e-10 -390.29273 0 Loop time of 1.61757 on 1 procs for 1232 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288738325 -390.292731298 -390.292731298 Force two-norm initial, final = 0.686355 2.07086e-12 Force max component initial, final = 0.632171 1.18476e-12 Final line search alpha, max atom move = 1 1.18476e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 87.74 Neigh | 0.031753 | 0.031753 | 0.031753 | 0.0 | 1.96 Comm | 0.038772 | 0.038772 | 0.038772 | 0.0 | 2.40 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.09 Other | | 0.126 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 1325699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325699 -390.34045 -390.34045 -281.30714 -140.21365 -80.079981 -623.62777 -390.34045 0 1325700 -390.34062 -390.34062 132.0318 210.84127 249.93626 -64.682139 -390.34062 0 1325800 -390.34714 -390.34714 -48.376522 -25.051682 -53.224419 -66.853464 -390.34714 0 1325900 -390.34717 -390.34717 -0.31066096 -0.39688609 -0.26084818 -0.27424861 -390.34717 0 1326000 -390.34717 -390.34717 0.16247639 0.040331041 -0.058477469 0.50557558 -390.34717 0 1326100 -390.34717 -390.34717 0.21149508 0.046697629 0.30620789 0.28157972 -390.34717 0 1326200 -390.34717 -390.34717 0.13961562 0.25891051 0.016787596 0.14314877 -390.34717 0 1326300 -390.34717 -390.34717 0.043334293 -0.019916029 0.086536388 0.063382521 -390.34717 0 1326400 -390.34717 -390.34717 0.11605946 -0.010667372 0.21901088 0.13983486 -390.34717 0 1326500 -390.34717 -390.34717 0.0097285117 0.015037002 0.00064758094 0.013500952 -390.34717 0 1326579 -390.34717 -390.34717 0.00478534 0.0011922724 0.0084667827 0.004696965 -390.34717 0 Loop time of 1.52985 on 1 procs for 880 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340451723 -390.347174727 -390.347174727 Force two-norm initial, final = 0.793969 1.19136e-05 Force max component initial, final = 0.742792 1.00785e-05 Final line search alpha, max atom move = 1 1.00785e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 82.20 Neigh | 0.09541 | 0.09541 | 0.09541 | 0.0 | 6.24 Comm | 0.042097 | 0.042097 | 0.042097 | 0.0 | 2.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1335 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 111 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326579 -390.40648 -390.40648 -273.5975 -59.389607 -64.170944 -697.23194 -390.40648 0 1326600 -390.41325 -390.41325 4.597502 -75.032271 -80.024916 168.84969 -390.41325 0 1326700 -390.41421 -390.41421 -13.977031 -9.9472968 -15.197588 -16.786207 -390.41421 0 1326800 -390.41423 -390.41423 1.7084444 -0.82288008 3.5995336 2.3486796 -390.41423 0 1326900 -390.41423 -390.41423 -0.52596795 -0.2319904 -0.66959108 -0.67632238 -390.41423 0 1327000 -390.41423 -390.41423 -0.3124462 -0.22030507 -0.60301713 -0.11401641 -390.41423 0 1327100 -390.41423 -390.41423 -0.032273619 -0.026841397 -0.11503885 0.045059388 -390.41423 0 1327200 -390.41423 -390.41423 -0.0040369582 0.029110891 -0.042319689 0.0010979233 -390.41423 0 1327300 -390.41423 -390.41423 -0.00064874491 0.0038905895 0.030338216 -0.03617504 -390.41423 0 1327400 -390.41423 -390.41423 -0.00024049573 0.0019798704 -0.0012687607 -0.0014325969 -390.41423 0 1327500 -390.41423 -390.41423 -0.0013143563 -0.0022512189 -0.00010659627 -0.0015852537 -390.41423 0 1327600 -390.41423 -390.41423 -2.0546783e-05 0.00011379078 -4.8829775e-06 -0.00017054815 -390.41423 0 1327700 -390.41423 -390.41423 1.5216914e-06 2.7774324e-06 5.4117615e-06 -3.6241196e-06 -390.41423 0 1327800 -390.41423 -390.41423 6.8175884e-09 4.5029409e-08 -6.1954071e-08 3.7377427e-08 -390.41423 0 1327887 -390.41423 -390.41423 -5.7410621e-10 -1.2202077e-09 2.2608564e-10 -7.2819659e-10 -390.41423 0 Loop time of 1.84166 on 1 procs for 1308 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406483598 -390.414231203 -390.414231203 Force two-norm initial, final = 0.86863 3.94867e-12 Force max component initial, final = 0.82998 1.45165e-12 Final line search alpha, max atom move = 1 1.45165e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5913 | 1.5913 | 1.5913 | 0.0 | 86.41 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 2.56 Comm | 0.064057 | 0.064057 | 0.064057 | 0.0 | 3.48 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.02 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.08 Other | | 0.1375 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 109 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 : 1327887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327887 -390.48004 -390.48004 -184.49402 -11.818411 1.1094057 -542.77306 -390.48004 0 1327900 -390.48343 -390.48343 13.186039 49.700638 -15.219823 5.0773008 -390.48343 0 1328000 -390.48402 -390.48402 1.183354 11.116331 -8.5990531 1.0327838 -390.48402 0 1328100 -390.48404 -390.48404 -0.93451074 0.22032197 -4.3609699 1.3371157 -390.48404 0 1328200 -390.48404 -390.48404 0.30814548 0.25033931 0.21614554 0.4579516 -390.48404 0 1328300 -390.48404 -390.48404 0.030755575 0.044020062 0.039587016 0.0086596471 -390.48404 0 1328400 -390.48404 -390.48404 0.0022670367 -0.014270048 -0.00054013825 0.021611297 -390.48404 0 1328500 -390.48404 -390.48404 -0.00010032202 -0.001254432 -0.0048068065 0.0057602724 -390.48404 0 1328600 -390.48404 -390.48404 9.105005e-05 9.2094474e-05 0.00010705899 7.3996685e-05 -390.48404 0 1328700 -390.48404 -390.48404 1.7691235e-06 1.6137917e-06 1.8407149e-06 1.8528638e-06 -390.48404 0 1328800 -390.48404 -390.48404 -1.0122179e-07 -8.5637329e-08 -7.4604549e-08 -1.4342348e-07 -390.48404 0 1328900 -390.48404 -390.48404 1.6631388e-08 4.8235295e-08 2.2527387e-08 -2.0868519e-08 -390.48404 0 1329000 -390.48404 -390.48404 8.7772008e-09 7.1722927e-09 7.889417e-09 1.1269893e-08 -390.48404 0 1329026 -390.48404 -390.48404 -1.4601047e-09 -1.0592959e-09 -2.1156259e-09 -1.2053923e-09 -390.48404 0 Loop time of 1.7037 on 1 procs for 1139 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480042581 -390.484041146 -390.484041146 Force two-norm initial, final = 0.671906 3.9036e-12 Force max component initial, final = 0.645793 2.51624e-12 Final line search alpha, max atom move = 1 2.51624e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4715 | 1.4715 | 1.4715 | 0.0 | 86.37 Neigh | 0.056002 | 0.056002 | 0.056002 | 0.0 | 3.29 Comm | 0.033098 | 0.033098 | 0.033098 | 0.0 | 1.94 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.08 Other | | 0.1415 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 112 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329026 -390.54435 -390.54435 -116.22144 -24.309399 52.336385 -376.69131 -390.54435 0 1329100 -390.54614 -390.54614 -2.6515463 -12.151723 8.9917422 -4.7946583 -390.54614 0 1329200 -390.54616 -390.54616 0.33501231 -0.069426066 0.29756267 0.77690034 -390.54616 0 1329300 -390.54616 -390.54616 0.021284883 0.10837469 -0.048795874 0.0042758383 -390.54616 0 1329400 -390.54616 -390.54616 -0.096692128 -0.11438816 -0.098069368 -0.077618854 -390.54616 0 1329500 -390.54616 -390.54616 -0.012251462 -0.0084662821 -0.0052943486 -0.022993754 -390.54616 0 1329600 -390.54616 -390.54616 -0.010976413 -0.014702424 -0.0057496359 -0.012477178 -390.54616 0 1329700 -390.54616 -390.54616 -0.010831519 -0.042414865 -0.0037314726 0.013651781 -390.54616 0 1329708 -390.54616 -390.54616 -0.0054098861 -0.010264993 -0.0084535572 0.0024888918 -390.54616 0 Loop time of 0.829158 on 1 procs for 682 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544354371 -390.546161258 -390.546161258 Force two-norm initial, final = 0.470814 2.72575e-05 Force max component initial, final = 0.448066 1.22075e-05 Final line search alpha, max atom move = 1 1.22075e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72477 | 0.72477 | 0.72477 | 0.0 | 87.41 Neigh | 0.022236 | 0.022236 | 0.022236 | 0.0 | 2.68 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.37 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.06156 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 46 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 : 1329708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329708 -390.59392 -390.59392 -76.848453 -35.606819 64.381742 -259.32028 -390.59392 0 1329800 -390.59476 -390.59476 0.06358955 -0.52881358 -1.0075081 1.7270903 -390.59476 0 1329900 -390.59477 -390.59477 -0.17479153 0.26784218 -0.5185653 -0.27365147 -390.59477 0 1330000 -390.59477 -390.59477 -0.26146032 -0.36424941 0.19425844 -0.61439 -390.59477 0 1330100 -390.59477 -390.59477 -0.015541287 -0.029200213 -0.066995584 0.049571938 -390.59477 0 1330200 -390.59477 -390.59477 0.0036063412 -0.005488246 -0.0011830537 0.017490323 -390.59477 0 1330300 -390.59477 -390.59477 -5.9469691e-05 -0.0001345255 0.00018013178 -0.00022401536 -390.59477 0 1330400 -390.59477 -390.59477 -1.8557465e-06 7.5059818e-06 -7.5635157e-06 -5.5097058e-06 -390.59477 0 1330462 -390.59477 -390.59477 1.6795514e-08 -4.0095831e-06 -2.0812989e-06 6.1412685e-06 -390.59477 0 Loop time of 0.947811 on 1 procs for 754 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.593917905 -390.594765688 -390.594765688 Force two-norm initial, final = 0.331308 9.11446e-09 Force max component initial, final = 0.308407 7.30486e-09 Final line search alpha, max atom move = 1 7.30486e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81746 | 0.81746 | 0.81746 | 0.0 | 86.25 Neigh | 0.029169 | 0.029169 | 0.029169 | 0.0 | 3.08 Comm | 0.031183 | 0.031183 | 0.031183 | 0.0 | 3.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.09 Other | | 0.069 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1330462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330462 -390.6274 -390.6274 -61.176478 -28.844444 42.943653 -197.62864 -390.6274 0 1330500 -390.62784 -390.62784 -3.6631178 19.099724 -4.0607702 -26.028307 -390.62784 0 1330600 -390.62789 -390.62789 0.5068603 1.9470152 1.0074153 -1.4338496 -390.62789 0 1330700 -390.62789 -390.62789 -0.061600263 -0.06915669 -0.0664312 -0.0492129 -390.62789 0 1330800 -390.62789 -390.62789 -0.016728569 -0.021751707 -0.017111193 -0.011322807 -390.62789 0 1330900 -390.62789 -390.62789 0.0011392452 -0.0006624434 0.0017539125 0.0023262664 -390.62789 0 1330985 -390.62789 -390.62789 -9.7980494e-05 -5.9495011e-05 -0.00019657957 -3.7866896e-05 -390.62789 0 Loop time of 0.641881 on 1 procs for 523 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.627400643 -390.6278869 -390.6278869 Force two-norm initial, final = 0.249677 4.51969e-07 Force max component initial, final = 0.235011 2.33716e-07 Final line search alpha, max atom move = 1 2.33716e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55209 | 0.55209 | 0.55209 | 0.0 | 86.01 Neigh | 0.013761 | 0.013761 | 0.013761 | 0.0 | 2.14 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.34 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.09 Other | | 0.06029 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1330985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330985 -390.64467 -390.64467 -85.279446 -73.319044 -0.35004701 -182.16925 -390.64467 0 1331000 -390.64495 -390.64495 7.2853838 8.1891481 -12.312491 25.979494 -390.64495 0 1331100 -390.64504 -390.64504 0.92883151 0.20042438 1.2330049 1.3530653 -390.64504 0 1331200 -390.64504 -390.64504 0.41213926 0.42754895 -0.02966345 0.83853228 -390.64504 0 1331300 -390.64504 -390.64504 0.39523672 0.42048957 0.70385196 0.061368634 -390.64504 0 1331400 -390.64504 -390.64504 -0.062384654 0.0072769093 -0.092733991 -0.10169688 -390.64504 0 1331500 -390.64504 -390.64504 -0.085762784 -0.12256578 -0.073869701 -0.060852877 -390.64504 0 1331577 -390.64504 -390.64504 0.0017748846 -0.00071306936 0.0027599802 0.0032777431 -390.64504 0 Loop time of 1.01318 on 1 procs for 592 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.644667336 -390.645036857 -390.645036857 Force two-norm initial, final = 0.238049 8.31153e-06 Force max component initial, final = 0.216605 3.89754e-06 Final line search alpha, max atom move = 1 3.89754e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92619 | 0.92619 | 0.92619 | 0.0 | 91.41 Neigh | 0.011431 | 0.011431 | 0.011431 | 0.0 | 1.13 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 1.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.05901 | | | 5.82 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1331577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331577 -390.64394 -390.64394 -60.561279 -84.997963 -5.6130502 -91.072823 -390.64394 0 1331600 -390.64398 -390.64398 -2.0986721 -2.3458731 -2.2662841 -1.683859 -390.64398 0 1331700 -390.64399 -390.64399 -0.14981756 -1.4387933 -1.0261508 2.0154914 -390.64399 0 1331800 -390.64399 -390.64399 -0.18163563 0.0078973393 -0.68095609 0.12815188 -390.64399 0 1331900 -390.64399 -390.64399 -0.27544417 -0.12110862 -0.4216333 -0.28359059 -390.64399 0 1332000 -390.64399 -390.64399 0.0069345617 -0.0020471468 0.019980971 0.0028698608 -390.64399 0 1332100 -390.64399 -390.64399 0.0087671633 0.033654652 0.0061926884 -0.013545851 -390.64399 0 1332200 -390.64399 -390.64399 0.014248756 -0.0057411908 0.015209434 0.033278025 -390.64399 0 1332300 -390.64399 -390.64399 -0.00011919849 0.0018684452 -0.0013590191 -0.00086702163 -390.64399 0 1332400 -390.64399 -390.64399 -6.9403952e-05 -5.5772503e-05 -8.2886723e-05 -6.9552632e-05 -390.64399 0 1332500 -390.64399 -390.64399 1.4893635e-08 6.9950474e-10 1.3052545e-08 3.0928855e-08 -390.64399 0 1332600 -390.64399 -390.64399 1.5420622e-09 4.7503098e-10 1.0792083e-09 3.0719473e-09 -390.64399 0 1332641 -390.64399 -390.64399 3.8232954e-10 -1.9273048e-09 1.9532358e-09 1.1210576e-09 -390.64399 0 Loop time of 1.19053 on 1 procs for 1064 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.643935429 -390.64399358 -390.64399358 Force two-norm initial, final = 0.148952 3.68098e-12 Force max component initial, final = 0.108274 2.32183e-12 Final line search alpha, max atom move = 1 2.32183e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 84.70 Neigh | 0.010605 | 0.010605 | 0.010605 | 0.0 | 0.89 Comm | 0.029407 | 0.029407 | 0.029407 | 0.0 | 2.47 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.10 Other | | 0.1407 | | | 11.82 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1332641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332641 -390.62351 -390.62351 27.259553 -7.9617403 17.344369 72.39603 -390.62351 0 1332700 -390.62367 -390.62367 3.8530672 3.511005 4.1033731 3.9448235 -390.62367 0 1332800 -390.62367 -390.62367 0.12907512 0.36510692 -0.19514276 0.2172612 -390.62367 0 1332900 -390.62367 -390.62367 0.039333706 0.094588685 -0.04133203 0.064744462 -390.62367 0 1333000 -390.62367 -390.62367 0.01897406 0.017657411 0.01723186 0.022032909 -390.62367 0 1333100 -390.62367 -390.62367 0.010733346 -0.010180189 0.0078468648 0.034533363 -390.62367 0 1333189 -390.62367 -390.62367 -0.00085718602 0.00088457116 -0.00083090401 -0.0026252252 -390.62367 0 Loop time of 0.609386 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.62351151 -390.623668212 -390.623668212 Force two-norm initial, final = 0.097367 5.22144e-06 Force max component initial, final = 0.0860624 3.12069e-06 Final line search alpha, max atom move = 1 3.12069e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 86.04 Neigh | 0.013126 | 0.013126 | 0.013126 | 0.0 | 2.15 Comm | 0.016635 | 0.016635 | 0.016635 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.12 Other | | 0.05446 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1333189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333189 -390.58729 -390.58729 92.219504 29.015637 23.850523 223.79235 -390.58729 0 1333200 -390.58799 -390.58799 -6.3141486 -4.3251053 -6.066948 -8.5503927 -390.58799 0 1333300 -390.58816 -390.58816 -0.69683643 -3.9010614 1.336873 0.47367903 -390.58816 0 1333400 -390.58816 -390.58816 0.23330732 0.24020224 0.12470322 0.33501649 -390.58816 0 1333500 -390.58816 -390.58816 0.24204678 0.66681197 0.035668546 0.023659825 -390.58816 0 1333600 -390.58817 -390.58817 -0.02658227 -0.09893259 0.19915201 -0.17996623 -390.58817 0 1333700 -390.58817 -390.58817 0.0022661973 0.0049321401 0.0018887115 -2.2259675e-05 -390.58817 0 1333800 -390.58817 -390.58817 0.0088169477 0.0043328954 0.014370757 0.0077471905 -390.58817 0 1333899 -390.58817 -390.58817 -0.0015411153 -0.0015105238 -0.0048052489 0.0016924267 -390.58817 0 Loop time of 0.766345 on 1 procs for 710 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 = -390.587287222 -390.588165146 -390.588165146 Force two-norm initial, final = 0.282551 6.44231e-06 Force max component initial, final = 0.266051 5.71378e-06 Final line search alpha, max atom move = 1 5.71378e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65308 | 0.65308 | 0.65308 | 0.0 | 85.22 Neigh | 0.02405 | 0.02405 | 0.02405 | 0.0 | 3.14 Comm | 0.021273 | 0.021273 | 0.021273 | 0.0 | 2.78 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.11 Other | | 0.06699 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 1333899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333899 -390.54455 -390.54455 161.34887 83.678564 23.299365 377.06868 -390.54455 0 1333900 -390.54462 -390.54462 -115.7473 -155.47461 -187.2725 -4.4947825 -390.54462 0 1334000 -390.54688 -390.54688 -1.290953 -5.0938004 1.0678713 0.15307005 -390.54688 0 1334100 -390.54695 -390.54695 -1.3934786 -2.0063096 -1.3732179 -0.80090831 -390.54695 0 1334200 -390.54695 -390.54695 -0.35859519 -0.63330477 -0.40107232 -0.041408476 -390.54695 0 1334300 -390.54695 -390.54695 -0.50935051 -0.86870901 -0.5239927 -0.13534982 -390.54695 0 1334400 -390.54695 -390.54695 -0.077272581 -0.080700727 -0.052398542 -0.098718475 -390.54695 0 1334500 -390.54695 -390.54695 -0.052902121 -0.10449284 -0.029808113 -0.024405408 -390.54695 0 1334600 -390.54695 -390.54695 -0.049789666 -0.01604599 -0.05114132 -0.082181689 -390.54695 0 1334700 -390.54695 -390.54695 0.0010858069 0.012149626 -0.0036309568 -0.0052612486 -390.54695 0 1334720 -390.54695 -390.54695 0.0012376381 0.0055595131 0.00061918916 -0.0024657878 -390.54695 0 Loop time of 0.869984 on 1 procs for 821 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 = -390.544554684 -390.546947733 -390.546947733 Force two-norm initial, final = 0.477091 8.05446e-06 Force max component initial, final = 0.448342 6.61231e-06 Final line search alpha, max atom move = 1 6.61231e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73524 | 0.73524 | 0.73524 | 0.0 | 84.51 Neigh | 0.035168 | 0.035168 | 0.035168 | 0.0 | 4.04 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 2.80 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.11 Other | | 0.07412 | | | 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: 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 = 69 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 : 1334720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334720 -390.50918 -390.50918 209.21211 150.94832 18.141899 458.5461 -390.50918 0 1334800 -390.51268 -390.51268 -19.265195 -43.233793 -8.7692645 -5.792527 -390.51268 0 1334900 -390.51279 -390.51279 0.52796415 1.0182772 2.5206246 -1.9550094 -390.51279 0 1335000 -390.51279 -390.51279 -0.13113473 -0.062547436 -0.26816659 -0.062690168 -390.51279 0 1335100 -390.51279 -390.51279 -0.020171947 -0.032139723 0.0031524181 -0.031528536 -390.51279 0 1335200 -390.51279 -390.51279 -0.00092968921 -0.00082395655 -3.7116738e-05 -0.0019279944 -390.51279 0 1335300 -390.51279 -390.51279 -5.9611635e-05 -0.00011123286 2.9687459e-05 -9.7289503e-05 -390.51279 0 1335400 -390.51279 -390.51279 -6.3376282e-06 6.8731877e-06 -8.0803611e-06 -1.7805711e-05 -390.51279 0 1335500 -390.51279 -390.51279 1.9234199e-08 2.6839954e-08 1.277267e-08 1.8089973e-08 -390.51279 0 1335600 -390.51279 -390.51279 3.760336e-09 -1.7631444e-09 4.7014236e-09 8.3427288e-09 -390.51279 0 1335618 -390.51279 -390.51279 3.8099725e-09 5.2749268e-09 1.7609088e-09 4.3940819e-09 -390.51279 0 Loop time of 0.921785 on 1 procs for 898 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509183469 -390.51279044 -390.51279044 Force two-norm initial, final = 0.592659 9.76983e-12 Force max component initial, final = 0.545393 6.27596e-12 Final line search alpha, max atom move = 1 6.27596e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79496 | 0.79496 | 0.79496 | 0.0 | 86.24 Neigh | 0.023869 | 0.023869 | 0.023869 | 0.0 | 2.59 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 2.66 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.11 Other | | 0.07719 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 52 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 : 1335618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335618 -390.48553 -390.48553 68.787725 20.056777 -1.68768 187.99408 -390.48553 0 1335700 -390.48593 -390.48593 0.14318428 2.7986416 -1.532613 -0.83647581 -390.48593 0 1335800 -390.48593 -390.48593 -0.1069769 -2.1806292 0.6185414 1.2411571 -390.48593 0 1335900 -390.48593 -390.48593 -0.081927007 -0.061165568 -0.078725237 -0.10589022 -390.48593 0 1336000 -390.48593 -390.48593 -8.0099817e-05 -0.00011167908 -0.00016462759 3.6007227e-05 -390.48593 0 1336100 -390.48593 -390.48593 2.9677233e-06 3.540217e-06 -2.7535287e-06 8.1164817e-06 -390.48593 0 1336200 -390.48593 -390.48593 1.2790852e-08 1.2648584e-08 2.2264889e-08 3.4590845e-09 -390.48593 0 1336300 -390.48593 -390.48593 4.0356381e-09 3.616928e-09 5.9684346e-09 2.5215516e-09 -390.48593 0 1336352 -390.48593 -390.48593 -1.3296824e-09 -1.0842528e-09 -1.3633264e-09 -1.5414679e-09 -390.48593 0 Loop time of 0.799647 on 1 procs for 734 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 = -390.485530175 -390.485932653 -390.485932653 Force two-norm initial, final = 0.230433 3.42081e-12 Force max component initial, final = 0.223698 1.83409e-12 Final line search alpha, max atom move = 1 1.83409e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68398 | 0.68398 | 0.68398 | 0.0 | 85.54 Neigh | 0.023981 | 0.023981 | 0.023981 | 0.0 | 3.00 Comm | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.73 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.10 Other | | 0.06888 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 1336352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336352 -390.45838 -390.45838 -68.955423 -151.58355 -18.552645 -36.730068 -390.45838 0 1336400 -390.45848 -390.45848 3.1331811 6.5941603 2.2140009 0.59138224 -390.45848 0 1336500 -390.45848 -390.45848 1.0263986 1.0017522 -0.48492859 2.5623721 -390.45848 0 1336600 -390.45848 -390.45848 0.60694054 0.65647093 0.067451628 1.0968991 -390.45848 0 1336700 -390.45848 -390.45848 0.22517841 0.072098462 0.35895036 0.2444864 -390.45848 0 1336800 -390.45848 -390.45848 -4.0157847e-05 -0.0014960678 0.00032290396 0.0010526903 -390.45848 0 1336900 -390.45848 -390.45848 5.4947581e-05 -2.109522e-05 -0.00035210248 0.00053804044 -390.45848 0 1337000 -390.45848 -390.45848 0.00023957335 0.00028064209 0.00014885248 0.00028922548 -390.45848 0 1337100 -390.45848 -390.45848 1.3645953e-05 1.3356745e-05 1.4063479e-05 1.3517634e-05 -390.45848 0 1337200 -390.45848 -390.45848 -1.2489674e-10 -4.3089874e-09 -8.1081784e-09 1.2042476e-08 -390.45848 0 1337279 -390.45848 -390.45848 5.1123692e-09 1.0877606e-08 8.4692422e-09 -4.0097402e-09 -390.45848 0 Loop time of 0.963239 on 1 procs for 927 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458377744 -390.458479681 -390.458479681 Force two-norm initial, final = 0.189557 1.74506e-11 Force max component initial, final = 0.180393 1.29459e-11 Final line search alpha, max atom move = 1 1.29459e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84954 | 0.84954 | 0.84954 | 0.0 | 88.20 Neigh | 0.0033841 | 0.0033841 | 0.0033841 | 0.0 | 0.35 Comm | 0.02524 | 0.02524 | 0.02524 | 0.0 | 2.62 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.11 Other | | 0.08383 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1337279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337279 -390.43033 -390.43033 -103.67397 -209.58466 -21.914838 -79.522415 -390.43033 0 1337300 -390.43057 -390.43057 -26.000898 -22.586872 -22.587625 -32.828196 -390.43057 0 1337400 -390.43058 -390.43058 -0.99545973 -1.2365135 -1.0069035 -0.74296218 -390.43058 0 1337500 -390.43058 -390.43058 -0.136172 -0.30149831 0.011324899 -0.1183426 -390.43058 0 1337600 -390.43058 -390.43058 -0.10359146 -0.14443626 -0.21091719 0.044579075 -390.43058 0 1337700 -390.43058 -390.43058 -0.11018052 -0.020782099 -0.26285371 -0.046905757 -390.43058 0 1337800 -390.43058 -390.43058 -0.017129278 -0.0049411357 -0.035843575 -0.010603123 -390.43058 0 1337900 -390.43058 -390.43058 -0.028328428 -0.041843661 -0.032994571 -0.010147053 -390.43058 0 1337916 -390.43058 -390.43058 -0.028423999 0.0076261857 -0.057392129 -0.035506054 -390.43058 0 Loop time of 0.63828 on 1 procs for 637 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430328074 -390.430582839 -390.430582839 Force two-norm initial, final = 0.272642 9.91608e-05 Force max component initial, final = 0.249393 6.82773e-05 Final line search alpha, max atom move = 1 6.82773e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55949 | 0.55949 | 0.55949 | 0.0 | 87.66 Neigh | 0.0047328 | 0.0047328 | 0.0047328 | 0.0 | 0.74 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 2.69 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.11 Other | | 0.05601 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1337916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337916 -390.40429 -390.40429 -68.601111 -166.18569 -8.3951875 -31.222449 -390.40429 0 1338000 -390.40441 -390.40441 0.33589997 1.0256826 -1.5688144 1.5508317 -390.40441 0 1338100 -390.40441 -390.40441 -0.031609727 -0.032393788 -0.027085811 -0.035349583 -390.40441 0 1338200 -390.40441 -390.40441 0.0041150368 -0.0013150051 -0.012931906 0.026592021 -390.40441 0 1338264 -390.40441 -390.40441 -0.00067924072 0.00032865377 0.0025312151 -0.004897591 -390.40441 0 Loop time of 0.368936 on 1 procs for 348 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.404285536 -390.404408756 -390.404408756 Force two-norm initial, final = 0.204717 1.89369e-05 Force max component initial, final = 0.197721 5.82618e-06 Final line search alpha, max atom move = 1 5.82618e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3151 | 0.3151 | 0.3151 | 0.0 | 85.41 Neigh | 0.011248 | 0.011248 | 0.011248 | 0.0 | 3.05 Comm | 0.0099816 | 0.0099816 | 0.0099816 | 0.0 | 2.71 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.10 Other | | 0.03216 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1338264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338264 -390.38186 -390.38186 13.743095 -44.586529 12.729165 73.086648 -390.38186 0 1338300 -390.38188 -390.38188 -3.544888 0.64742722 -7.9242506 -3.3578406 -390.38188 0 1338400 -390.38188 -390.38188 0.01651531 -0.0022409975 0.10040874 -0.048621809 -390.38188 0 1338500 -390.38188 -390.38188 -0.12504594 -0.13777645 -0.073131822 -0.16422954 -390.38188 0 1338600 -390.38188 -390.38188 -0.051628628 -0.015589339 -0.16746694 0.028170394 -390.38188 0 1338700 -390.38188 -390.38188 -0.003028491 -0.00060027349 -0.0063607479 -0.0021244516 -390.38188 0 1338800 -390.38188 -390.38188 -6.6479998e-05 -5.9797776e-05 -5.6467624e-05 -8.3174595e-05 -390.38188 0 1338900 -390.38188 -390.38188 -1.2326322e-05 -2.7090187e-06 -4.3836928e-06 -2.9886255e-05 -390.38188 0 1339000 -390.38188 -390.38188 7.6450442e-09 -3.2732607e-08 -3.9231006e-07 4.479778e-07 -390.38188 0 1339100 -390.38188 -390.38188 3.7229764e-09 1.6158611e-08 -2.1807224e-08 1.6817543e-08 -390.38188 0 1339120 -390.38188 -390.38188 2.3521125e-09 4.1547993e-09 2.2541999e-09 6.4733827e-10 -390.38188 0 Loop time of 0.882404 on 1 procs for 856 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 = -390.381858561 -390.381884249 -390.381884249 Force two-norm initial, final = 0.103435 6.90142e-12 Force max component initial, final = 0.0869472 4.9432e-12 Final line search alpha, max atom move = 1 4.9432e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77274 | 0.77274 | 0.77274 | 0.0 | 87.57 Neigh | 0.005446 | 0.005446 | 0.005446 | 0.0 | 0.62 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 2.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.11 Other | | 0.07939 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1339120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339120 -390.36482 -390.36482 109.41388 105.21872 28.393747 194.62918 -390.36482 0 1339200 -390.3651 -390.3651 -1.3436088 -3.8461081 0.35347947 -0.5381977 -390.3651 0 1339300 -390.36511 -390.36511 1.9259154 3.757334 2.0156753 0.0047368804 -390.36511 0 1339400 -390.36511 -390.36511 -0.1185194 -0.083858946 -0.17177117 -0.099928097 -390.36511 0 1339500 -390.36511 -390.36511 -0.021433452 -0.095520369 -0.13246167 0.16368168 -390.36511 0 1339600 -390.36511 -390.36511 -0.00045853653 -0.00734555 -0.0049080458 0.010877986 -390.36511 0 1339700 -390.36511 -390.36511 -7.6340368e-05 -0.00041431521 -0.00042018532 0.00060547943 -390.36511 0 1339800 -390.36511 -390.36511 -4.0865802e-05 -8.2107011e-05 -0.00016580464 0.00012531424 -390.36511 0 1339900 -390.36511 -390.36511 2.4659082e-08 -6.2772006e-08 1.0478132e-07 3.1967933e-08 -390.36511 0 1340000 -390.36511 -390.36511 -1.673668e-08 -3.8410334e-08 2.5117193e-08 -3.69169e-08 -390.36511 0 1340100 -390.36511 -390.36511 2.0061074e-11 -3.0578477e-09 -2.3145297e-09 5.4325606e-09 -390.36511 0 1340110 -390.36511 -390.36511 -8.3564187e-09 -5.0017459e-09 -1.0123282e-08 -9.9442281e-09 -390.36511 0 Loop time of 1.02394 on 1 procs for 990 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 = -390.364824102 -390.365106617 -390.365106617 Force two-norm initial, final = 0.267863 1.79526e-11 Force max component initial, final = 0.231544 1.20463e-11 Final line search alpha, max atom move = 1 1.20463e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88068 | 0.88068 | 0.88068 | 0.0 | 86.01 Neigh | 0.023393 | 0.023393 | 0.023393 | 0.0 | 2.28 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 2.76 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.11 Other | | 0.0902 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1340110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340110 -390.35563 -390.35563 192.04552 228.90252 52.046633 295.18741 -390.35563 0 1340200 -390.3565 -390.3565 -17.555738 -15.91744 -11.641879 -25.107896 -390.3565 0 1340300 -390.35651 -390.35651 0.012159702 -0.30164891 0.57478616 -0.23665814 -390.35651 0 1340400 -390.35651 -390.35651 0.045667384 -0.15500123 0.83980818 -0.5478048 -390.35651 0 1340500 -390.35651 -390.35651 0.45917154 0.48259191 0.84628587 0.048636847 -390.35651 0 1340600 -390.35651 -390.35651 0.0013263022 -0.00069038878 0.002971387 0.0016979083 -390.35651 0 1340700 -390.35651 -390.35651 6.8179624e-05 0.00019560795 -0.00020602472 0.00021495564 -390.35651 0 1340800 -390.35651 -390.35651 6.2948945e-06 1.4274597e-06 9.9733018e-06 7.4839221e-06 -390.35651 0 1340874 -390.35651 -390.35651 -1.4396965e-08 1.0335816e-07 -6.6953928e-08 -7.9595131e-08 -390.35651 0 Loop time of 0.820948 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355629556 -390.356511026 -390.356511026 Force two-norm initial, final = 0.453516 2.51003e-10 Force max component initial, final = 0.351234 1.22996e-10 Final line search alpha, max atom move = 1 1.22996e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69751 | 0.69751 | 0.69751 | 0.0 | 84.96 Neigh | 0.027156 | 0.027156 | 0.027156 | 0.0 | 3.31 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 2.80 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.07219 | | | 8.79 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 56 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 : 1340874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340874 -390.35566 -390.35566 205.6189 246.67744 63.724904 306.45437 -390.35566 0 1340900 -390.35656 -390.35656 11.803131 2.5055898 19.155265 13.748539 -390.35656 0 1341000 -390.35681 -390.35681 -4.3631686 -6.7450348 -0.73582884 -5.6086421 -390.35681 0 1341100 -390.35682 -390.35682 -0.1921428 -0.29331401 -0.21929075 -0.063823653 -390.35682 0 1341200 -390.35682 -390.35682 -0.22104479 0.10792889 -0.54311537 -0.22794788 -390.35682 0 1341300 -390.35682 -390.35682 -0.2159615 0.17012454 -0.24202529 -0.57598374 -390.35682 0 1341400 -390.35682 -390.35682 -0.0046443283 -0.0057734464 -0.0043687522 -0.0037907863 -390.35682 0 1341412 -390.35682 -390.35682 -0.0033149023 -0.0015397535 -0.0013123019 -0.0070926514 -390.35682 0 Loop time of 0.539674 on 1 procs for 538 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 = -390.355656988 -390.356823537 -390.356823537 Force two-norm initial, final = 0.479569 1.96107e-05 Force max component initial, final = 0.364759 8.44291e-06 Final line search alpha, max atom move = 1 8.44291e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45794 | 0.45794 | 0.45794 | 0.0 | 84.85 Neigh | 0.020696 | 0.020696 | 0.020696 | 0.0 | 3.83 Comm | 0.0155 | 0.0155 | 0.0155 | 0.0 | 2.87 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04489 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 44 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 : 1341412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341412 -390.36283 -390.36283 145.239 156.65219 57.075373 221.98943 -390.36283 0 1341500 -390.3635 -390.3635 0.71350017 0.17496867 0.66528881 1.300243 -390.3635 0 1341600 -390.36352 -390.36352 -0.48135117 0.034946096 -0.36806289 -1.1109367 -390.36352 0 1341700 -390.36352 -390.36352 -0.33500412 -0.29853852 -0.2528699 -0.45360392 -390.36352 0 1341800 -390.36352 -390.36352 -0.6906713 -0.24526796 -0.87092132 -0.95582463 -390.36352 0 1341900 -390.36352 -390.36352 -0.17986332 -0.38160522 0.10469573 -0.26268046 -390.36352 0 1341936 -390.36352 -390.36352 -0.015844417 -0.016713437 -0.019403909 -0.011415905 -390.36352 0 Loop time of 0.535181 on 1 procs for 524 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 = -390.362831047 -390.363523078 -390.363523078 Force two-norm initial, final = 0.33387 6.19457e-05 Force max component initial, final = 0.26433 2.31138e-05 Final line search alpha, max atom move = 1 2.31138e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45957 | 0.45957 | 0.45957 | 0.0 | 85.87 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.68 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 2.83 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.0454 | | | 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: 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 = 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 : 1341936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341936 -390.3732 -390.3732 28.42026 2.7871026 41.647194 40.826485 -390.3732 0 1342000 -390.37321 -390.37321 -1.1300007 -0.24900345 -1.961852 -1.1791468 -390.37321 0 1342100 -390.37321 -390.37321 -0.0094749508 -0.03123978 -0.0025480084 0.0053629363 -390.37321 0 1342200 -390.37321 -390.37321 -0.012897754 0.0077448644 -0.022451955 -0.023986172 -390.37321 0 1342300 -390.37321 -390.37321 -0.0072128185 -0.025457202 -0.017331819 0.021150566 -390.37321 0 1342400 -390.37321 -390.37321 -4.9648066e-05 0.00010384198 1.0186381e-05 -0.00026297256 -390.37321 0 1342500 -390.37321 -390.37321 -0.00012049649 -7.7414567e-05 -0.00013297317 -0.00015110172 -390.37321 0 1342600 -390.37321 -390.37321 -2.003555e-06 -2.8790189e-06 -3.436355e-07 -2.7880105e-06 -390.37321 0 1342700 -390.37321 -390.37321 -9.5872213e-08 -8.1197147e-08 -8.4574297e-08 -1.2184519e-07 -390.37321 0 1342729 -390.37321 -390.37321 -1.6867301e-09 -2.990619e-09 8.682879e-09 -1.075245e-08 -390.37321 0 Loop time of 0.820946 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373197798 -390.373213625 -390.373213625 Force two-norm initial, final = 0.0707428 1.91608e-11 Force max component initial, final = 0.0496067 1.28075e-11 Final line search alpha, max atom move = 1 1.28075e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71883 | 0.71883 | 0.71883 | 0.0 | 87.56 Neigh | 0.0064418 | 0.0064418 | 0.0064418 | 0.0 | 0.78 Comm | 0.022652 | 0.022652 | 0.022652 | 0.0 | 2.76 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.11 Other | | 0.07196 | | | 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: 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 = 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 : 1342729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342729 -390.38705 -390.38705 -138.00145 -170.3813 20.622955 -264.246 -390.38705 0 1342800 -390.39069 -390.39069 -1.8814272 -16.411356 -1.4404051 12.20748 -390.39069 0 1342900 -390.39105 -390.39105 23.340289 11.100903 19.221334 39.698631 -390.39105 0 1343000 -390.39109 -390.39109 -1.0311108 -0.370128 1.1350744 -3.8582789 -390.39109 0 1343100 -390.39109 -390.39109 -0.22017356 -0.23130515 -0.22113677 -0.20807876 -390.39109 0 1343200 -390.39109 -390.39109 -0.057716797 -0.22410503 0.11341043 -0.062455792 -390.39109 0 1343300 -390.39109 -390.39109 -0.046488482 -0.06026213 -0.030662688 -0.048540626 -390.39109 0 1343400 -390.39109 -390.39109 -0.0023397901 -0.0036210689 -0.00061965984 -0.0027786417 -390.39109 0 1343500 -390.39109 -390.39109 1.3590596e-05 1.3388371e-05 1.5383731e-05 1.1999686e-05 -390.39109 0 1343600 -390.39109 -390.39109 7.4626002e-10 -1.0002115e-09 3.62286e-09 -3.8386839e-10 -390.39109 0 1343700 -390.39109 -390.39109 1.889429e-08 2.8731369e-08 -1.470011e-09 2.9421513e-08 -390.39109 0 1343762 -390.39109 -390.39109 2.3096086e-09 2.1439214e-09 2.7519696e-09 2.0329346e-09 -390.39109 0 Loop time of 1.10543 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.387052277 -390.39108617 -390.39108617 Force two-norm initial, final = 0.389577 5.39322e-12 Force max component initial, final = 0.314758 3.27475e-12 Final line search alpha, max atom move = 1 3.27475e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91137 | 0.91137 | 0.91137 | 0.0 | 82.45 Neigh | 0.067281 | 0.067281 | 0.067281 | 0.0 | 6.09 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 2.91 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.11 Other | | 0.09322 | | | 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: 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 = 155 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343762 -390.41909 -390.41909 -162.06764 -141.61862 -2.623836 -341.96047 -390.41909 0 1343800 -390.42203 -390.42203 -45.899586 -22.48006 -67.478775 -47.739924 -390.42203 0 1343900 -390.42255 -390.42255 -0.49337237 -0.31884514 -1.546469 0.38519703 -390.42255 0 1344000 -390.42256 -390.42256 -0.26796339 0.50999639 -1.1843956 -0.12949091 -390.42256 0 1344100 -390.42256 -390.42256 -0.17028965 -0.41639156 -0.15390995 0.059432579 -390.42256 0 1344200 -390.42256 -390.42256 -0.1677909 -0.11475712 -0.21767927 -0.17093632 -390.42256 0 1344300 -390.42256 -390.42256 -0.13191816 -0.20754032 -0.063059992 -0.12515415 -390.42256 0 1344400 -390.42256 -390.42256 -0.077811268 -0.025206173 -0.12297479 -0.085252841 -390.42256 0 1344500 -390.42256 -390.42256 -0.11984494 -0.01437948 -0.20544735 -0.139708 -390.42256 0 1344600 -390.42256 -390.42256 -0.050237534 -0.023986551 -0.070598424 -0.056127625 -390.42256 0 1344700 -390.42256 -390.42256 -0.016370713 -0.014322107 -0.017818844 -0.016971188 -390.42256 0 1344800 -390.42256 -390.42256 -0.069857559 0.018408068 -0.14360611 -0.084374638 -390.42256 0 1344900 -390.42256 -390.42256 -0.038749345 -0.025908472 -0.045946718 -0.044392846 -390.42256 0 1345000 -390.42256 -390.42256 -0.00067196612 0.0014897995 -0.0017492721 -0.0017564257 -390.42256 0 1345100 -390.42256 -390.42256 -0.00012304066 2.3897397e-05 -0.00020692291 -0.00018609646 -390.42256 0 1345200 -390.42256 -390.42256 4.9426266e-08 -1.3421013e-09 -3.1758065e-08 1.8137896e-07 -390.42256 0 1345300 -390.42256 -390.42256 1.4544265e-09 1.5642729e-09 -3.9855692e-09 6.7845759e-09 -390.42256 0 1345400 -390.42256 -390.42256 -4.9868834e-09 -1.1293382e-09 -1.3170421e-08 -6.6089129e-10 -390.42256 0 1345500 -390.42256 -390.42256 1.7706671e-09 1.4303051e-09 2.5157898e-09 1.3659063e-09 -390.42256 0 1345526 -390.42256 -390.42256 -2.4841902e-10 1.3828257e-11 -1.068807e-09 3.0972167e-10 -390.42256 0 Loop time of 1.76412 on 1 procs for 1764 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 = -390.41908876 -390.422563586 -390.422563586 Force two-norm initial, final = 0.45713 2.39617e-12 Force max component initial, final = 0.407021 1.2713e-12 Final line search alpha, max atom move = 1 1.2713e-12 Iterations, force evaluations = 1764 3528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 86.75 Neigh | 0.028056 | 0.028056 | 0.028056 | 0.0 | 1.59 Comm | 0.048368 | 0.048368 | 0.048368 | 0.0 | 2.74 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0019221 | 0.0019221 | 0.0019221 | 0.0 | 0.11 Other | | 0.155 | | | 8.79 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: 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 = 64 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 : 1345526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345526 -390.45278 -390.45278 -94.250413 -51.373897 -20.801643 -210.5757 -390.45278 0 1345600 -390.4537 -390.4537 -14.652115 -18.664522 -13.533806 -11.758017 -390.4537 0 1345700 -390.45373 -390.45373 -0.046478542 -0.10668323 0.010076457 -0.042828854 -390.45373 0 1345800 -390.45373 -390.45373 -0.0054067196 0.1596683 0.10603255 -0.281921 -390.45373 0 1345900 -390.45373 -390.45373 -0.0016217668 -0.010023258 0.028473869 -0.023315912 -390.45373 0 1346000 -390.45373 -390.45373 -2.6941519e-05 3.1652685e-05 -0.0001060519 -6.4253444e-06 -390.45373 0 1346100 -390.45373 -390.45373 -1.3281238e-05 -1.0832704e-05 -1.5513756e-05 -1.3497254e-05 -390.45373 0 1346200 -390.45373 -390.45373 -3.2233192e-07 1.6399885e-07 -5.6732214e-07 -5.6367246e-07 -390.45373 0 1346239 -390.45373 -390.45373 5.931773e-08 5.3783707e-08 1.1771886e-07 6.4506203e-09 -390.45373 0 Loop time of 0.72491 on 1 procs for 713 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452782704 -390.453734085 -390.453734085 Force two-norm initial, final = 0.269307 1.55932e-10 Force max component initial, final = 0.250505 1.40004e-10 Final line search alpha, max atom move = 1 1.40004e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61471 | 0.61471 | 0.61471 | 0.0 | 84.80 Neigh | 0.024974 | 0.024974 | 0.024974 | 0.0 | 3.45 Comm | 0.020578 | 0.020578 | 0.020578 | 0.0 | 2.84 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.11 Other | | 0.06371 | | | 8.79 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: 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 = 54 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 : 1346239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346239 -390.47474 -390.47474 -26.750462 15.704777 -19.664948 -76.291214 -390.47474 0 1346300 -390.47485 -390.47485 0.49014127 2.5165824 0.36414327 -1.4103018 -390.47485 0 1346400 -390.47485 -390.47485 0.22508583 0.34967593 0.39441683 -0.068835272 -390.47485 0 1346500 -390.47485 -390.47485 0.44224527 0.7860988 0.30759956 0.23303744 -390.47485 0 1346600 -390.47485 -390.47485 -0.10429059 0.055765678 -0.36414923 -0.0044882136 -390.47485 0 1346700 -390.47485 -390.47485 -0.0080716958 -0.0064329061 0.0059101713 -0.023692353 -390.47485 0 1346800 -390.47485 -390.47485 -0.0046981507 -0.014762462 0.0009288187 -0.00026080872 -390.47485 0 1346900 -390.47485 -390.47485 -0.020290346 -0.021071415 -0.037283668 -0.0025159553 -390.47485 0 1347000 -390.47485 -390.47485 1.2014373e-05 8.4809369e-05 0.00014114551 -0.00018991176 -390.47485 0 1347100 -390.47485 -390.47485 7.7829556e-08 -4.1733458e-07 2.0605372e-07 4.4476953e-07 -390.47485 0 1347200 -390.47485 -390.47485 7.8071089e-10 -7.2940856e-09 -1.5981573e-10 9.796034e-09 -390.47485 0 1347300 -390.47485 -390.47485 9.0276252e-10 3.1881366e-09 -7.2085009e-10 2.4100103e-10 -390.47485 0 1347322 -390.47485 -390.47485 8.206258e-10 7.3910829e-10 -6.8284732e-10 2.4056164e-09 -390.47485 0 Loop time of 1.05259 on 1 procs for 1083 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474740291 -390.474851522 -390.474851522 Force two-norm initial, final = 0.0989314 7.00235e-12 Force max component initial, final = 0.0907357 2.86119e-12 Final line search alpha, max atom move = 1 2.86119e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91772 | 0.91772 | 0.91772 | 0.0 | 87.19 Neigh | 0.0089211 | 0.0089211 | 0.0089211 | 0.0 | 0.85 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 2.76 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.03 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.16 Other | | 0.09502 | | | 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: 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 = 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 : 1347322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347322 -390.48196 -390.48196 37.850193 79.409354 -12.430087 46.571312 -390.48196 0 1347400 -390.48201 -390.48201 0.44081267 -0.094184779 0.38492436 1.0316984 -390.48201 0 1347500 -390.48201 -390.48201 -0.18821596 -0.38326688 0.1986547 -0.38003568 -390.48201 0 1347600 -390.48201 -390.48201 0.00095462024 0.011374074 -0.011188734 0.0026785209 -390.48201 0 1347700 -390.48201 -390.48201 2.5057192e-05 -0.00021280716 0.00048900463 -0.00020102589 -390.48201 0 1347707 -390.48201 -390.48201 -0.00049819175 -0.0033063952 -0.0017707235 0.0035825434 -390.48201 0 Loop time of 0.38987 on 1 procs for 385 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481956423 -390.482007896 -390.482007896 Force two-norm initial, final = 0.112019 6.19145e-06 Force max component initial, final = 0.0944375 4.26066e-06 Final line search alpha, max atom move = 1 4.26066e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33602 | 0.33602 | 0.33602 | 0.0 | 86.19 Neigh | 0.0074639 | 0.0074639 | 0.0074639 | 0.0 | 1.91 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 2.77 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.11 Other | | 0.03505 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1347707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347707 -390.47523 -390.47523 32.512242 39.037025 -37.431525 95.931226 -390.47523 0 1347800 -390.47542 -390.47542 -2.7984422 -0.83089978 -2.053341 -5.5110859 -390.47542 0 1347900 -390.47542 -390.47542 0.14990048 -0.14196765 0.55245316 0.039215941 -390.47542 0 1348000 -390.47542 -390.47542 -0.0082540209 -0.0054457115 -0.0093748927 -0.0099414585 -390.47542 0 1348100 -390.47542 -390.47542 -0.00066514435 -0.00065764446 -0.00069417998 -0.00064360863 -390.47542 0 1348200 -390.47542 -390.47542 -8.4059424e-08 7.0288639e-07 4.0747094e-07 -1.3625356e-06 -390.47542 0 1348300 -390.47542 -390.47542 5.0919791e-09 1.0716668e-08 -1.5301689e-08 1.9860958e-08 -390.47542 0 1348400 -390.47542 -390.47542 8.8993237e-10 1.497032e-09 4.988652e-10 6.7389985e-10 -390.47542 0 1348429 -390.47542 -390.47542 7.1225724e-10 7.1258071e-10 6.8154509e-10 7.4264591e-10 -390.47542 0 Loop time of 0.72328 on 1 procs for 722 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 = -390.47523306 -390.47542087 -390.47542087 Force two-norm initial, final = 0.136581 1.73826e-12 Force max component initial, final = 0.114094 8.83216e-13 Final line search alpha, max atom move = 1 8.83216e-13 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63097 | 0.63097 | 0.63097 | 0.0 | 87.24 Neigh | 0.0078642 | 0.0078642 | 0.0078642 | 0.0 | 1.09 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.70 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.11 Other | | 0.06394 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1348429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348429 -390.45561 -390.45561 21.924529 16.876125 -74.9944 123.89186 -390.45561 0 1348500 -390.45591 -390.45591 2.6858806 -0.78724072 8.2236239 0.62125852 -390.45591 0 1348600 -390.45592 -390.45592 2.0739858 3.876829 -0.45389889 2.7990273 -390.45592 0 1348700 -390.45593 -390.45593 0.89513923 1.2130672 1.5041397 -0.031789268 -390.45593 0 1348800 -390.45593 -390.45593 -0.039981213 -0.082604065 -0.027592763 -0.0097468097 -390.45593 0 1348900 -390.45593 -390.45593 0.16352765 0.12623374 0.14012072 0.22422849 -390.45593 0 1349000 -390.45593 -390.45593 0.0065068434 -0.022257811 0.033121476 0.0086568648 -390.45593 0 1349100 -390.45593 -390.45593 0.046198278 0.010978134 0.068834751 0.058781948 -390.45593 0 1349200 -390.45593 -390.45593 0.0025253935 0.00091805205 0.0044077423 0.0022503862 -390.45593 0 1349300 -390.45593 -390.45593 5.2105021e-06 1.1021175e-06 4.9409208e-05 -3.4879819e-05 -390.45593 0 1349400 -390.45593 -390.45593 -2.5014834e-07 -3.1511555e-07 -2.1112693e-07 -2.2420253e-07 -390.45593 0 1349468 -390.45593 -390.45593 -4.9856905e-09 -4.5219742e-09 -4.0445292e-09 -6.3905679e-09 -390.45593 0 Loop time of 1.04133 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455612665 -390.455925966 -390.455925966 Force two-norm initial, final = 0.181545 1.1488e-11 Force max component initial, final = 0.14736 7.60035e-12 Final line search alpha, max atom move = 1 7.60035e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90021 | 0.90021 | 0.90021 | 0.0 | 86.45 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.02 Comm | 0.028375 | 0.028375 | 0.028375 | 0.0 | 2.72 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.10 Other | | 0.09042 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 46 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 : 1349468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349468 -390.42319 -390.42319 50.052919 23.368858 -81.213768 208.00367 -390.42319 0 1349500 -390.42396 -390.42396 -3.9686193 -17.365317 6.5299474 -1.0704885 -390.42396 0 1349600 -390.42402 -390.42402 -0.18241239 -0.062176471 -0.16522479 -0.31983591 -390.42402 0 1349700 -390.42402 -390.42402 -0.092054912 -0.16396423 -0.05153689 -0.060663615 -390.42402 0 1349800 -390.42402 -390.42402 -0.12018249 -0.18242091 -0.12758571 -0.050540858 -390.42402 0 1349900 -390.42402 -390.42402 -0.025198141 -0.13586513 -0.15435815 0.21462886 -390.42402 0 1350000 -390.42402 -390.42402 -0.041191218 -0.057246422 -0.076606439 0.010279207 -390.42402 0 1350100 -390.42402 -390.42402 -0.043809165 -0.060927181 -0.0368339 -0.033666415 -390.42402 0 1350200 -390.42402 -390.42402 0.0009199436 0.0012583701 0.0015345008 -3.3040184e-05 -390.42402 0 1350300 -390.42402 -390.42402 0.0015000548 0.0017603125 0.0012610169 0.0014788351 -390.42402 0 1350302 -390.42402 -390.42402 0.0017904496 0.0021190765 0.0013468816 0.0019053906 -390.42402 0 Loop time of 0.851214 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423191711 -390.42401693 -390.42401693 Force two-norm initial, final = 0.281748 3.9328e-06 Force max component initial, final = 0.247419 2.52092e-06 Final line search alpha, max atom move = 1 2.52092e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73286 | 0.73286 | 0.73286 | 0.0 | 86.10 Neigh | 0.019559 | 0.019559 | 0.019559 | 0.0 | 2.30 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.11 Other | | 0.0743 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 42 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 : 1350302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350302 -390.38039 -390.38039 88.353587 -4.1950188 -59.749998 329.00578 -390.38039 0 1350400 -390.3824 -390.3824 -4.2468726 -3.9479495 -5.6935961 -3.0990721 -390.3824 0 1350500 -390.3824 -390.3824 -1.3522749 -1.4432144 -1.7669907 -0.84661958 -390.3824 0 1350600 -390.3824 -390.3824 -1.1570693 -0.96210296 -0.65845014 -1.8506549 -390.3824 0 1350700 -390.38241 -390.38241 0.034733573 0.22388183 -0.1940874 0.074406296 -390.38241 0 1350800 -390.38241 -390.38241 -0.5974588 -0.70323356 -0.50919534 -0.5799475 -390.38241 0 1350900 -390.38241 -390.38241 -0.0609948 -0.068011629 -0.10516111 -0.0098116586 -390.38241 0 1351000 -390.38241 -390.38241 -0.080649643 -0.069938079 -0.088659998 -0.083350851 -390.38241 0 1351100 -390.38241 -390.38241 -0.046990204 -0.094583901 -0.059045401 0.01265869 -390.38241 0 1351200 -390.38241 -390.38241 -0.004330459 -0.0059946996 -0.0011255909 -0.0058710865 -390.38241 0 1351300 -390.38241 -390.38241 -0.00017048563 -0.00071311797 -0.00014134631 0.00034300741 -390.38241 0 1351400 -390.38241 -390.38241 -5.3239281e-07 -3.0874945e-07 -7.1165524e-07 -5.7677374e-07 -390.38241 0 1351500 -390.38241 -390.38241 3.2862084e-08 1.7788923e-07 6.5657469e-08 -1.4496044e-07 -390.38241 0 1351600 -390.38241 -390.38241 -3.477578e-09 -5.6421228e-09 -8.0811426e-10 -3.9824969e-09 -390.38241 0 1351629 -390.38241 -390.38241 2.2490833e-09 7.2110503e-10 1.9945171e-09 4.0316278e-09 -390.38241 0 Loop time of 1.33043 on 1 procs for 1327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380391505 -390.38240971 -390.38240971 Force two-norm initial, final = 0.421659 5.47516e-12 Force max component initial, final = 0.391393 4.79535e-12 Final line search alpha, max atom move = 1 4.79535e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1436 | 1.1436 | 1.1436 | 0.0 | 85.95 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 2.26 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 2.80 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.11 Other | | 0.1178 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1351629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351629 -390.33292 -390.33292 158.34089 -7.8272435 -7.5709747 490.42088 -390.33292 0 1351700 -390.33743 -390.33743 4.8182202 2.9859821 -9.9119541 21.380633 -390.33743 0 1351800 -390.3375 -390.3375 -0.072178464 -0.075971836 1.326436 -1.4669996 -390.3375 0 1351900 -390.3375 -390.3375 -0.9226512 -0.82845743 -0.58623359 -1.3532626 -390.3375 0 1352000 -390.3375 -390.3375 0.14176251 0.61653438 -0.33031661 0.13906977 -390.3375 0 1352100 -390.3375 -390.3375 0.0067591503 0.014191706 0.010277666 -0.0041919212 -390.3375 0 1352200 -390.3375 -390.3375 -0.00068794478 -0.0019583577 0.00067768642 -0.00078316303 -390.3375 0 1352300 -390.3375 -390.3375 -1.1210993e-07 -2.0155556e-07 -1.1396413e-06 1.0048671e-06 -390.3375 0 1352400 -390.3375 -390.3375 -8.4495921e-08 -1.0689312e-07 -1.8750021e-07 4.0905566e-08 -390.3375 0 1352462 -390.3375 -390.3375 1.4935399e-08 1.6283574e-08 1.4473314e-08 1.4049309e-08 -390.3375 0 Loop time of 0.853726 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332916501 -390.33750152 -390.33750152 Force two-norm initial, final = 0.617561 3.12471e-11 Force max component initial, final = 0.583529 1.93856e-11 Final line search alpha, max atom move = 1 1.93856e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72133 | 0.72133 | 0.72133 | 0.0 | 84.49 Neigh | 0.031831 | 0.031831 | 0.031831 | 0.0 | 3.73 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 2.87 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.11 Other | | 0.075 | | | 8.79 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 68 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 : 1352462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352462 -390.29091 -390.29091 243.36803 59.381301 50.179398 620.54341 -390.29091 0 1352500 -390.29801 -390.29801 -15.851364 -8.9230695 -20.867394 -17.763628 -390.29801 0 1352600 -390.29856 -390.29856 -1.5556577 -0.26734084 -0.28785345 -4.1117788 -390.29856 0 1352700 -390.29856 -390.29856 -0.51638875 -0.42808999 -0.30199791 -0.81907836 -390.29856 0 1352800 -390.29856 -390.29856 -0.79628211 -1.2467074 0.16543928 -1.3075782 -390.29856 0 1352900 -390.29857 -390.29857 -0.093129823 -0.14096199 -0.033185636 -0.10524185 -390.29857 0 1353000 -390.29857 -390.29857 -0.20897526 -0.19777112 -0.15154521 -0.27760946 -390.29857 0 1353100 -390.29857 -390.29857 -0.16053795 -0.13110156 -0.13911829 -0.211394 -390.29857 0 1353200 -390.29857 -390.29857 -0.00013692456 0.00027693578 -0.0020188913 0.0013311819 -390.29857 0 1353300 -390.29857 -390.29857 -0.00013984989 -0.0013429713 0.00011044244 0.00081297918 -390.29857 0 1353400 -390.29857 -390.29857 -1.8156578e-05 9.2950776e-05 -5.0074295e-05 -9.7346216e-05 -390.29857 0 1353500 -390.29857 -390.29857 -3.1519969e-07 -1.950739e-06 2.9969125e-07 7.0544866e-07 -390.29857 0 1353590 -390.29857 -390.29857 4.3725641e-08 5.288219e-08 3.8071951e-08 4.0222781e-08 -390.29857 0 Loop time of 1.13726 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.290908489 -390.298565234 -390.298565234 Force two-norm initial, final = 0.785678 1.04631e-10 Force max component initial, final = 0.738623 6.29894e-11 Final line search alpha, max atom move = 1 6.29894e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96081 | 0.96081 | 0.96081 | 0.0 | 84.48 Neigh | 0.044124 | 0.044124 | 0.044124 | 0.0 | 3.88 Comm | 0.032432 | 0.032432 | 0.032432 | 0.0 | 2.85 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.11 Other | | 0.09846 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 98 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353590 -390.26146 -390.26146 216.65903 119.30192 54.760672 475.91451 -390.26146 0 1353600 -390.26503 -390.26503 -9.728823 38.170137 246.32798 -313.68459 -390.26503 0 1353700 -390.2658 -390.2658 -0.34784516 1.6257216 -1.9957124 -0.67354469 -390.2658 0 1353800 -390.26581 -390.26581 -0.20553812 -4.1250944 3.4175118 0.090968208 -390.26581 0 1353900 -390.26581 -390.26581 -0.40278792 -0.091371997 -0.53491773 -0.58207402 -390.26581 0 1354000 -390.26581 -390.26581 0.059381922 0.030688533 0.069160201 0.078297033 -390.26581 0 1354100 -390.26581 -390.26581 0.0017915066 0.0066529964 0.0022785572 -0.0035570338 -390.26581 0 1354200 -390.26581 -390.26581 -3.601386e-05 -4.8100751e-05 -3.6885203e-05 -2.3055626e-05 -390.26581 0 1354300 -390.26581 -390.26581 1.9418767e-08 -5.4461733e-07 1.4949803e-06 -8.9210668e-07 -390.26581 0 1354400 -390.26581 -390.26581 -7.5154352e-09 -6.9486528e-09 -6.0114864e-09 -9.5861665e-09 -390.26581 0 1354486 -390.26581 -390.26581 -5.1349838e-09 -4.1508896e-09 -4.1038982e-09 -7.1501637e-09 -390.26581 0 Loop time of 0.941783 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.261459662 -390.265806053 -390.265806053 Force two-norm initial, final = 0.623195 1.13331e-11 Force max component initial, final = 0.566787 8.51581e-12 Final line search alpha, max atom move = 1 8.51581e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79254 | 0.79254 | 0.79254 | 0.0 | 84.15 Neigh | 0.036766 | 0.036766 | 0.036766 | 0.0 | 3.90 Comm | 0.027347 | 0.027347 | 0.027347 | 0.0 | 2.90 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.11 Other | | 0.08394 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1354486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354486 -390.28315 -390.28315 -125.23821 -8.6169752 -109.72422 -257.37343 -390.28315 0 1354500 -390.28372 -390.28372 -3.1650982 3.3572167 -5.9496708 -6.9028404 -390.28372 0 1354600 -390.28386 -390.28386 -0.19613668 1.7183669 0.10317808 -2.409955 -390.28386 0 1354700 -390.28387 -390.28387 0.40822723 0.38124652 -0.17756967 1.0210048 -390.28387 0 1354800 -390.28387 -390.28387 -0.058488201 0.059844362 0.083682471 -0.31899144 -390.28387 0 1354900 -390.28387 -390.28387 0.0066851391 0.0043520421 0.029501513 -0.013798137 -390.28387 0 1355000 -390.28387 -390.28387 0.041835497 0.03792753 0.038219565 0.049359394 -390.28387 0 1355100 -390.28387 -390.28387 0.012890953 0.020774118 0.00057662987 0.01732211 -390.28387 0 1355200 -390.28387 -390.28387 0.00010350455 -0.0015824667 0.0011278763 0.00076510404 -390.28387 0 1355300 -390.28387 -390.28387 0.00010538088 0.00011629805 7.923499e-05 0.00012060961 -390.28387 0 1355400 -390.28387 -390.28387 5.2810481e-07 6.4813822e-08 4.4691188e-06 -2.9496182e-06 -390.28387 0 1355500 -390.28387 -390.28387 -1.4073938e-09 -7.3113784e-09 -4.4740828e-09 7.5632797e-09 -390.28387 0 1355541 -390.28387 -390.28387 4.5331281e-08 4.5780767e-08 2.1803933e-08 6.8409142e-08 -390.28387 0 Loop time of 1.0468 on 1 procs for 1055 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283151259 -390.283871355 -390.283871355 Force two-norm initial, final = 0.340071 1.01584e-10 Force max component initial, final = 0.306635 8.15018e-11 Final line search alpha, max atom move = 1 8.15018e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8962 | 0.8962 | 0.8962 | 0.0 | 85.61 Neigh | 0.026104 | 0.026104 | 0.026104 | 0.0 | 2.49 Comm | 0.029593 | 0.029593 | 0.029593 | 0.0 | 2.83 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.11 Other | | 0.09354 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1355541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355541 -390.24906 -390.24906 204.83837 124.42466 65.870208 424.22024 -390.24906 0 1355600 -390.25214 -390.25214 27.386196 28.070564 42.786922 11.301101 -390.25214 0 1355700 -390.25219 -390.25219 0.10235777 -0.60590565 1.2827924 -0.36981343 -390.25219 0 1355800 -390.25219 -390.25219 -0.83639002 -0.54068316 -1.1262502 -0.84223671 -390.25219 0 1355900 -390.25219 -390.25219 0.0020843312 -0.067893007 0.033325284 0.040820717 -390.25219 0 1356000 -390.25219 -390.25219 -0.13257891 -0.13234744 -0.13001725 -0.13537206 -390.25219 0 1356100 -390.25219 -390.25219 -0.022270843 -0.040550654 -0.029692601 0.0034307273 -390.25219 0 1356200 -390.25219 -390.25219 -0.030169121 -0.019482486 -0.054274914 -0.016749965 -390.25219 0 1356259 -390.25219 -390.25219 0.029788733 0.047937872 0.028368995 0.013059333 -390.25219 0 Loop time of 0.74024 on 1 procs for 718 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 = -390.249064526 -390.252188091 -390.252188091 Force two-norm initial, final = 0.561879 0.000103173 Force max component initial, final = 0.505309 5.712e-05 Final line search alpha, max atom move = 1 5.712e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61511 | 0.61511 | 0.61511 | 0.0 | 83.10 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 5.14 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.11 Other | | 0.06437 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356259 -390.2137 -390.2137 189.00057 98.53385 66.160756 402.30711 -390.2137 0 1356300 -390.21617 -390.21617 -7.1112651 6.3057703 -16.735575 -10.903991 -390.21617 0 1356400 -390.2163 -390.2163 -0.89579468 -0.68418214 -0.92222596 -1.0809759 -390.2163 0 1356500 -390.2163 -390.2163 0.55403373 1.2512826 0.47247332 -0.061654685 -390.2163 0 1356600 -390.2163 -390.2163 0.12444153 0.24295222 0.11523482 0.015137549 -390.2163 0 1356700 -390.2163 -390.2163 -0.048123197 -0.10490902 0.002469117 -0.041929689 -390.2163 0 1356800 -390.2163 -390.2163 -0.053635314 -0.073530984 -0.041258733 -0.046116227 -390.2163 0 1356900 -390.2163 -390.2163 -0.0067583952 -0.0087506131 -0.0047281439 -0.0067964288 -390.2163 0 1357000 -390.2163 -390.2163 -0.00072006032 -0.0013526696 0.0019804518 -0.0027879632 -390.2163 0 1357100 -390.2163 -390.2163 0.0006755594 0.00063706577 0.00029239513 0.0010972173 -390.2163 0 1357200 -390.2163 -390.2163 7.3082108e-05 -0.0001720532 0.00022349497 0.00016780455 -390.2163 0 1357300 -390.2163 -390.2163 1.2067346e-06 1.3218841e-05 -4.6064612e-06 -4.9921757e-06 -390.2163 0 1357400 -390.2163 -390.2163 9.3896884e-10 -8.417853e-11 -2.1562624e-09 5.0573475e-09 -390.2163 0 1357452 -390.2163 -390.2163 1.3186496e-10 1.6024448e-10 -2.7055383e-10 5.0590423e-10 -390.2163 0 Loop time of 1.20184 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.213697087 -390.216298291 -390.216298291 Force two-norm initial, final = 0.524837 2.90195e-12 Force max component initial, final = 0.479363 9.30704e-13 Final line search alpha, max atom move = 1 9.30704e-13 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 85.60 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 2.85 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 2.77 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.10 Other | | 0.104 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 1357452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357452 -390.17567 -390.17567 201.18261 96.055515 65.518642 441.97367 -390.17567 0 1357500 -390.17843 -390.17843 5.0505444 4.2552519 3.8210305 7.075351 -390.17843 0 1357600 -390.17851 -390.17851 1.710141 1.2486245 1.6282872 2.2535113 -390.17851 0 1357700 -390.17851 -390.17851 -0.19386408 -0.11836397 -0.22583136 -0.23739692 -390.17851 0 1357800 -390.17851 -390.17851 -0.24089859 0.093587334 -0.73430044 -0.081982673 -390.17851 0 1357900 -390.17851 -390.17851 -0.11299673 -0.22452381 -0.17619595 0.061729585 -390.17851 0 1358000 -390.17851 -390.17851 -0.054290472 -0.052593967 -0.11803717 0.0077597205 -390.17851 0 1358100 -390.17851 -390.17851 -0.0080714173 0.0085982602 -0.0088772692 -0.023935243 -390.17851 0 1358200 -390.17851 -390.17851 -0.0058219883 -0.0022651625 -0.0068677782 -0.008333024 -390.17851 0 1358300 -390.17851 -390.17851 2.0647174e-06 0.00029998756 -0.00010277867 -0.00019101474 -390.17851 0 1358400 -390.17851 -390.17851 -1.6843635e-08 -8.2937857e-08 -1.3671091e-08 4.6078043e-08 -390.17851 0 1358492 -390.17851 -390.17851 -1.8537989e-09 -1.4658481e-09 -2.1000969e-09 -1.9954517e-09 -390.17851 0 Loop time of 1.05652 on 1 procs for 1040 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.175673452 -390.178514865 -390.178514865 Force two-norm initial, final = 0.566785 6.05422e-12 Force max component initial, final = 0.526787 2.50387e-12 Final line search alpha, max atom move = 1 2.50387e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90107 | 0.90107 | 0.90107 | 0.0 | 85.29 Neigh | 0.033539 | 0.033539 | 0.033539 | 0.0 | 3.17 Comm | 0.029434 | 0.029434 | 0.029434 | 0.0 | 2.79 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.11 Other | | 0.09114 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 1358492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358492 -390.14097 -390.14097 218.99292 126.79067 58.621129 471.56696 -390.14097 0 1358500 -390.14302 -390.14302 81.447362 100.61731 104.25706 39.467722 -390.14302 0 1358600 -390.14407 -390.14407 -2.2630348 -5.2354101 -0.22288357 -1.3308108 -390.14407 0 1358700 -390.14408 -390.14408 -0.63776375 -1.47258 -0.86237191 0.42166066 -390.14408 0 1358800 -390.14408 -390.14408 -0.41296141 0.16134434 -0.72530268 -0.67492587 -390.14408 0 1358900 -390.14408 -390.14408 -1.1065549 -1.9208132 -0.87697557 -0.52187608 -390.14408 0 1359000 -390.14408 -390.14408 -0.027158866 0.0051682747 -0.095687449 0.0090425764 -390.14408 0 1359100 -390.14408 -390.14408 -0.0065412137 -0.01222757 -0.0010815844 -0.0063144865 -390.14408 0 1359166 -390.14408 -390.14408 -0.0026484472 0.0013979706 -0.0040972786 -0.0052460337 -390.14408 0 Loop time of 0.681782 on 1 procs for 674 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.140973299 -390.144079034 -390.144079034 Force two-norm initial, final = 0.605295 8.9795e-06 Force max component initial, final = 0.562255 6.25525e-06 Final line search alpha, max atom move = 1 6.25525e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56992 | 0.56992 | 0.56992 | 0.0 | 83.59 Neigh | 0.034424 | 0.034424 | 0.034424 | 0.0 | 5.05 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 2.85 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.05716 | | | 8.38 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: 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 = 72 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 : 1359166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359166 -390.11472 -390.11472 217.88031 164.15456 42.445626 447.04076 -390.11472 0 1359200 -390.11728 -390.11728 -13.164595 7.5904636 -29.659564 -17.424685 -390.11728 0 1359300 -390.11756 -390.11756 1.6250226 -1.7986399 7.0350054 -0.36129775 -390.11756 0 1359400 -390.11757 -390.11757 0.44087936 0.91705214 0.623036 -0.21745006 -390.11757 0 1359500 -390.11757 -390.11757 0.19347838 0.31333385 0.27493744 -0.0078361376 -390.11757 0 1359600 -390.11757 -390.11757 0.050901031 -0.22480375 0.10564621 0.27186063 -390.11757 0 1359700 -390.11757 -390.11757 0.010888752 0.020205806 0.0019163091 0.010544142 -390.11757 0 1359800 -390.11757 -390.11757 0.004210467 0.0069877344 0.0047442908 0.00089937588 -390.11757 0 1359900 -390.11757 -390.11757 -4.9521496e-06 4.8129969e-05 -6.2941426e-05 -4.499192e-08 -390.11757 0 1360000 -390.11757 -390.11757 3.9859839e-07 4.2684147e-07 4.5242596e-07 3.1652775e-07 -390.11757 0 1360100 -390.11757 -390.11757 2.8856952e-10 -3.4262223e-09 -2.3459211e-11 4.3153901e-09 -390.11757 0 1360154 -390.11757 -390.11757 -7.1929401e-10 -5.8469083e-10 -6.7575626e-10 -8.9743494e-10 -390.11757 0 Loop time of 0.997563 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.114718828 -390.11756571 -390.11756571 Force two-norm initial, final = 0.58507 1.92902e-12 Force max component initial, final = 0.533233 1.07055e-12 Final line search alpha, max atom move = 1 1.07055e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8424 | 0.8424 | 0.8424 | 0.0 | 84.45 Neigh | 0.036855 | 0.036855 | 0.036855 | 0.0 | 3.69 Comm | 0.028833 | 0.028833 | 0.028833 | 0.0 | 2.89 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.11 Other | | 0.08821 | | | 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: 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 = 77 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 : 1360154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360154 -390.09918 -390.09918 190.2918 180.57774 21.69659 368.60107 -390.09918 0 1360200 -390.10098 -390.10098 24.493076 22.700083 28.904592 21.874553 -390.10098 0 1360300 -390.1011 -390.1011 -0.33268123 -0.52369851 -0.36724766 -0.10709754 -390.1011 0 1360400 -390.1011 -390.1011 -0.36386687 0.012632684 -0.039291126 -1.0649422 -390.1011 0 1360500 -390.1011 -390.1011 -0.57499627 -0.42238567 -1.1679572 -0.13464597 -390.1011 0 1360600 -390.1011 -390.1011 -0.01520761 -0.0034652414 -0.0033179457 -0.038839643 -390.1011 0 1360700 -390.1011 -390.1011 -0.044370423 -0.017561318 -0.057293249 -0.0582567 -390.1011 0 1360800 -390.1011 -390.1011 -0.022724372 -0.0067981416 -0.028902059 -0.032472915 -390.1011 0 1360900 -390.1011 -390.1011 -5.3270477e-06 -8.1641516e-06 -3.0980931e-06 -4.7188985e-06 -390.1011 0 1361000 -390.1011 -390.1011 -4.4771679e-08 -1.6898711e-07 3.4042624e-08 6.2944917e-10 -390.1011 0 1361100 -390.1011 -390.1011 -3.8633641e-08 -3.3369922e-08 -4.0924447e-08 -4.1606553e-08 -390.1011 0 1361124 -390.1011 -390.1011 1.7202587e-09 1.4925243e-08 -3.9123203e-09 -5.8521465e-09 -390.1011 0 Loop time of 0.937912 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.099179263 -390.101099228 -390.101099228 Force two-norm initial, final = 0.500006 2.20235e-11 Force max component initial, final = 0.439869 1.78149e-11 Final line search alpha, max atom move = 1 1.78149e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80257 | 0.80257 | 0.80257 | 0.0 | 85.57 Neigh | 0.02486 | 0.02486 | 0.02486 | 0.0 | 2.65 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.83 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.11 Other | | 0.08271 | | | 8.82 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: 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 = 56 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 : 1361124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361124 -390.0932 -390.0932 115.27579 133.65231 -3.4634614 215.63853 -390.0932 0 1361200 -390.09379 -390.09379 3.1357089 -6.6294405 17.65481 -1.6182427 -390.09379 0 1361300 -390.09381 -390.09381 0.40572198 0.61102767 0.63851231 -0.032374041 -390.09381 0 1361400 -390.09381 -390.09381 0.94447129 1.2382031 0.56495451 1.0302562 -390.09381 0 1361500 -390.09381 -390.09381 -0.82350155 -2.1498897 0.95764371 -1.2782587 -390.09381 0 1361600 -390.09381 -390.09381 -0.13779959 0.0051770288 -0.24813287 -0.17044292 -390.09381 0 1361700 -390.09381 -390.09381 -0.25350812 -0.075796067 -0.27539485 -0.40933343 -390.09381 0 1361800 -390.09381 -390.09381 -0.19922959 -0.11951677 -0.15382192 -0.32435007 -390.09381 0 1361900 -390.09381 -390.09381 -0.029225674 -0.038352318 -0.026414316 -0.022910389 -390.09381 0 1362000 -390.09381 -390.09381 -0.039286081 -0.063562993 -0.019663498 -0.034631753 -390.09381 0 1362100 -390.09381 -390.09381 -0.0054072705 -0.017323569 0.0022430762 -0.001141319 -390.09381 0 1362200 -390.09381 -390.09381 -0.03348944 -0.03479367 -0.033371083 -0.032303568 -390.09381 0 1362300 -390.09381 -390.09381 -1.3115922e-05 2.0917223e-05 -0.00016545213 0.00010518714 -390.09381 0 1362400 -390.09381 -390.09381 -1.489764e-06 -1.9321926e-06 -1.493308e-06 -1.0437915e-06 -390.09381 0 1362489 -390.09381 -390.09381 1.506612e-06 1.4466614e-06 1.7173861e-06 1.3557884e-06 -390.09381 0 Loop time of 1.32518 on 1 procs for 1365 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 = -390.093200876 -390.093810687 -390.093810687 Force two-norm initial, final = 0.306954 3.13633e-09 Force max component initial, final = 0.257438 2.05101e-09 Final line search alpha, max atom move = 1 2.05101e-09 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 86.47 Neigh | 0.02213 | 0.02213 | 0.02213 | 0.0 | 1.67 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 2.80 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.02 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.11 Other | | 0.1184 | | | 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: 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 = 54 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 : 1362489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362489 -390.09381 -390.09381 10.258228 33.246717 -33.07853 30.606498 -390.09381 0 1362500 -390.09381 -390.09381 -2.0732925 -5.8213742 1.0062186 -1.4047218 -390.09381 0 1362600 -390.09381 -390.09381 0.16398895 0.6125829 -0.19092856 0.0703125 -390.09381 0 1362700 -390.09381 -390.09381 0.21954271 0.3461583 0.39284639 -0.080376549 -390.09381 0 1362800 -390.09381 -390.09381 0.21305051 0.26633743 0.31106492 0.061749186 -390.09381 0 1362900 -390.09381 -390.09381 0.0039471652 0.0049924941 0.0046248207 0.0022241808 -390.09381 0 1363000 -390.09381 -390.09381 0.00065153916 0.00030923187 0.00078462723 0.00086075839 -390.09381 0 1363100 -390.09381 -390.09381 3.944355e-05 3.6605817e-05 1.088626e-05 7.0838572e-05 -390.09381 0 1363200 -390.09381 -390.09381 5.6250442e-08 4.9240866e-08 6.6139938e-08 5.3370522e-08 -390.09381 0 1363292 -390.09381 -390.09381 -3.2124272e-09 3.1349143e-09 -5.8580803e-09 -6.9141157e-09 -390.09381 0 Loop time of 0.808772 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.093806252 -390.093813279 -390.093813279 Force two-norm initial, final = 0.0672167 1.38716e-11 Force max component initial, final = 0.0397013 8.25629e-12 Final line search alpha, max atom move = 1 8.25629e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71269 | 0.71269 | 0.71269 | 0.0 | 88.12 Neigh | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.23 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 2.65 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.11 Other | | 0.07176 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1363292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363292 -390.1005 -390.1005 -84.510295 -59.338701 -53.649262 -140.54292 -390.1005 0 1363300 -390.10085 -390.10085 -20.045874 -104.86107 -44.1383 88.861751 -390.10085 0 1363400 -390.10103 -390.10103 1.9260194 1.7081409 1.4254939 2.6444236 -390.10103 0 1363500 -390.10103 -390.10103 -0.047928816 -0.073271078 -0.061842853 -0.0086725157 -390.10103 0 1363600 -390.10103 -390.10103 0.023539783 0.0062993037 0.050943507 0.013376538 -390.10103 0 1363700 -390.10103 -390.10103 -0.0013475144 -0.0037659055 -0.01091057 0.010633932 -390.10103 0 1363800 -390.10103 -390.10103 0.039679479 0.045434959 0.023857194 0.049746286 -390.10103 0 1363900 -390.10103 -390.10103 0.00014393634 -0.00093162808 0.00081344685 0.00054999026 -390.10103 0 1364000 -390.10103 -390.10103 2.2277358e-06 -0.00038663512 0.00055402502 -0.00016070669 -390.10103 0 1364100 -390.10103 -390.10103 -2.951387e-07 9.8284962e-06 2.951522e-06 -1.3665434e-05 -390.10103 0 1364200 -390.10103 -390.10103 -4.4142019e-09 -2.2828505e-08 -3.2557693e-08 4.2143593e-08 -390.10103 0 1364238 -390.10103 -390.10103 -3.2246164e-09 -3.5681868e-09 1.2173945e-09 -7.3230568e-09 -390.10103 0 Loop time of 0.95494 on 1 procs for 946 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 = -390.100495609 -390.10103372 -390.10103372 Force two-norm initial, final = 0.200768 1.11275e-11 Force max component initial, final = 0.16783 8.74423e-12 Final line search alpha, max atom move = 1 8.74423e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82563 | 0.82563 | 0.82563 | 0.0 | 86.46 Neigh | 0.018942 | 0.018942 | 0.018942 | 0.0 | 1.98 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 2.72 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.11 Other | | 0.08319 | | | 8.71 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 43 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 : 1364238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364238 -390.11513 -390.11513 -147.77207 -106.8788 -61.103791 -275.33362 -390.11513 0 1364300 -390.11674 -390.11674 3.0255541 -2.4814426 4.8800004 6.6781047 -390.11674 0 1364400 -390.1168 -390.1168 21.415274 32.083832 8.4886847 23.673305 -390.1168 0 1364500 -390.11681 -390.11681 -0.27435707 -0.25249879 -0.26312279 -0.30744964 -390.11681 0 1364600 -390.11681 -390.11681 0.016765423 -0.06214628 0.1819643 -0.069521749 -390.11681 0 1364700 -390.11681 -390.11681 0.0075653821 0.0091604027 0.0078313407 0.0057044027 -390.11681 0 1364800 -390.11681 -390.11681 0.0036213782 -0.0015919001 0.012457452 -1.4173966e-06 -390.11681 0 1364833 -390.11681 -390.11681 -0.0013075838 -0.0021126676 -0.00096656423 -0.0008435196 -390.11681 0 Loop time of 0.647747 on 1 procs for 595 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 = -390.115127435 -390.116805335 -390.116805335 Force two-norm initial, final = 0.372713 3.20096e-06 Force max component initial, final = 0.328721 2.52166e-06 Final line search alpha, max atom move = 1 2.52166e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54374 | 0.54374 | 0.54374 | 0.0 | 83.94 Neigh | 0.03018 | 0.03018 | 0.03018 | 0.0 | 4.66 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05401 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 62 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 : 1364833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364833 -390.13925 -390.13925 -184.05776 -117.12077 -64.871856 -370.18066 -390.13925 0 1364900 -390.14186 -390.14186 -1.3843131 -8.0942605 -7.6515826 11.592904 -390.14186 0 1365000 -390.14192 -390.14192 0.59214665 1.6974601 -0.082969765 0.16194963 -390.14192 0 1365100 -390.14192 -390.14192 -0.030312151 -0.035336295 -0.13512316 0.079523002 -390.14192 0 1365200 -390.14192 -390.14192 0.15663713 0.22538018 0.20779401 0.036737199 -390.14192 0 1365300 -390.14192 -390.14192 0.011768375 0.017547531 -0.018042567 0.035800162 -390.14192 0 1365400 -390.14192 -390.14192 0.011836447 -0.0034037454 0.015578574 0.023334513 -390.14192 0 1365500 -390.14192 -390.14192 0.03193213 0.055678889 -0.0081266219 0.048244122 -390.14192 0 1365600 -390.14192 -390.14192 0.061706616 0.028194888 0.11391684 0.043008122 -390.14192 0 1365700 -390.14192 -390.14192 0.017151755 -0.00071205049 0.027573129 0.024594186 -390.14192 0 1365800 -390.14192 -390.14192 0.00080496603 -0.00021350199 0.0013627913 0.0012656088 -390.14192 0 1365841 -390.14192 -390.14192 -0.0011484663 -0.0024391094 -0.00039544592 -0.00061084351 -390.14192 0 Loop time of 1.05496 on 1 procs for 1008 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 = -390.139253131 -390.141923916 -390.141923916 Force two-norm initial, final = 0.486404 4.30565e-06 Force max component initial, final = 0.441803 2.91007e-06 Final line search alpha, max atom move = 1 2.91007e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89158 | 0.89158 | 0.89158 | 0.0 | 84.51 Neigh | 0.043986 | 0.043986 | 0.043986 | 0.0 | 4.17 Comm | 0.03063 | 0.03063 | 0.03063 | 0.0 | 2.90 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.10 Other | | 0.08745 | | | 8.29 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 86 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 : 1365841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365841 -390.17213 -390.17213 -202.5875 -111.9069 -70.223092 -425.63251 -390.17213 0 1365900 -390.17512 -390.17512 12.74604 37.139217 4.7903965 -3.691494 -390.17512 0 1366000 -390.17524 -390.17524 4.0463698 3.4223264 8.059542 0.65724111 -390.17524 0 1366100 -390.17524 -390.17524 0.3902658 0.5978845 0.40500111 0.1679118 -390.17524 0 1366200 -390.17524 -390.17524 -0.50576022 -0.13686254 -0.75936624 -0.62105187 -390.17524 0 1366300 -390.17524 -390.17524 -0.10786245 -0.037586652 -0.090290819 -0.19570988 -390.17524 0 1366400 -390.17524 -390.17524 -0.19728841 -0.062234426 -0.10807324 -0.42155755 -390.17524 0 1366500 -390.17524 -390.17524 -0.061229171 -0.041162305 -0.055978396 -0.086546813 -390.17524 0 1366600 -390.17524 -390.17524 -0.016633062 -0.014637707 -0.023002588 -0.012258891 -390.17524 0 1366700 -390.17524 -390.17524 -0.0034617378 -0.0121812 -0.010136983 0.01193297 -390.17524 0 1366800 -390.17524 -390.17524 -5.7102364e-05 -2.1135142e-05 -0.00011012747 -4.0044476e-05 -390.17524 0 1366900 -390.17524 -390.17524 1.450059e-06 1.1417255e-06 -9.7810568e-06 1.2989508e-05 -390.17524 0 1367000 -390.17524 -390.17524 1.2274544e-10 -1.2293274e-07 2.5505217e-09 1.2075045e-07 -390.17524 0 1367067 -390.17524 -390.17524 -6.7769524e-09 -3.915483e-09 -1.1000804e-08 -5.4145704e-09 -390.17524 0 Loop time of 1.28844 on 1 procs for 1226 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 = -390.172133643 -390.175239892 -390.175239892 Force two-norm initial, final = 0.55051 1.58687e-11 Force max component initial, final = 0.507775 1.31186e-11 Final line search alpha, max atom move = 1 1.31186e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 85.38 Neigh | 0.0421 | 0.0421 | 0.0421 | 0.0 | 3.27 Comm | 0.036196 | 0.036196 | 0.036196 | 0.0 | 2.81 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.10 Other | | 0.1085 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 1367067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367067 -390.21057 -390.21057 -216.34552 -119.17042 -77.478687 -452.38746 -390.21057 0 1367100 -390.21347 -390.21347 4.1490777 -1.574392 4.0734342 9.9481909 -390.21347 0 1367200 -390.21371 -390.21371 1.8877658 2.0067681 2.2706481 1.3858813 -390.21371 0 1367300 -390.21371 -390.21371 -0.46234596 -0.12675383 -0.78136973 -0.47891433 -390.21371 0 1367400 -390.21371 -390.21371 -0.13790327 0.16145357 -0.32514189 -0.25002149 -390.21371 0 1367500 -390.21371 -390.21371 0.12003898 0.10701602 0.14094114 0.11215978 -390.21371 0 1367600 -390.21371 -390.21371 0.071466797 0.064806064 0.1263139 0.02328043 -390.21371 0 1367661 -390.21371 -390.21371 -0.053820675 -0.054885067 -0.076473413 -0.030103544 -390.21371 0 Loop time of 0.638164 on 1 procs for 594 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.210566187 -390.213710387 -390.213710387 Force two-norm initial, final = 0.584862 0.000127188 Force max component initial, final = 0.539473 9.11602e-05 Final line search alpha, max atom move = 1 9.11602e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5353 | 0.5353 | 0.5353 | 0.0 | 83.88 Neigh | 0.028755 | 0.028755 | 0.028755 | 0.0 | 4.51 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.10 Other | | 0.0551 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 64 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 : 1367661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367661 -390.25105 -390.25105 -231.66622 -137.76372 -82.810259 -474.42468 -390.25105 0 1367700 -390.2541 -390.2541 15.790737 14.369568 25.903608 7.0990341 -390.2541 0 1367800 -390.25431 -390.25431 0.29180216 1.6346157 -0.72441004 -0.03479922 -390.25431 0 1367900 -390.25432 -390.25432 0.75210481 0.22798006 0.83373488 1.1945995 -390.25432 0 1368000 -390.25432 -390.25432 0.1950763 0.27338547 0.043645826 0.2681976 -390.25432 0 1368100 -390.25432 -390.25432 0.39903855 0.21017973 0.21114452 0.77579141 -390.25432 0 1368200 -390.25432 -390.25432 0.17370785 0.1212184 0.074332752 0.32557241 -390.25432 0 1368300 -390.25432 -390.25432 0.081460018 0.016848792 0.016120826 0.21141044 -390.25432 0 1368308 -390.25432 -390.25432 0.009425249 -0.019566193 -0.030737299 0.078579239 -390.25432 0 Loop time of 0.671788 on 1 procs for 647 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.251045354 -390.254318609 -390.254318609 Force two-norm initial, final = 0.616551 0.000110046 Force max component initial, final = 0.565527 9.36642e-05 Final line search alpha, max atom move = 1 9.36642e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55573 | 0.55573 | 0.55573 | 0.0 | 82.72 Neigh | 0.040687 | 0.040687 | 0.040687 | 0.0 | 6.06 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 2.89 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.10 Other | | 0.05513 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 1368308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368308 -390.29306 -390.29306 -259.6423 -159.52875 -84.476357 -534.9218 -390.29306 0 1368400 -390.29749 -390.29749 15.541628 33.79254 -5.9228978 18.755242 -390.29749 0 1368500 -390.29754 -390.29754 -0.31566178 0.43352527 1.5572725 -2.9377831 -390.29754 0 1368600 -390.29754 -390.29754 0.56210755 0.75101185 0.74855718 0.18675361 -390.29754 0 1368700 -390.29754 -390.29754 -0.09045859 0.027119926 -0.23456445 -0.06393125 -390.29754 0 1368800 -390.29754 -390.29754 -0.00067545204 -0.013205441 0.00254315 0.0086359353 -390.29754 0 1368900 -390.29754 -390.29754 0.010717647 -0.020519535 0.020424044 0.032248432 -390.29754 0 1369000 -390.29754 -390.29754 0.0077960859 0.015198401 -0.0016821008 0.0098719577 -390.29754 0 Loop time of 0.756075 on 1 procs for 692 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 = -390.293057609 -390.297537183 -390.297537183 Force two-norm initial, final = 0.694477 2.20885e-05 Force max component initial, final = 0.637379 1.81013e-05 Final line search alpha, max atom move = 1 1.81013e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62861 | 0.62861 | 0.62861 | 0.0 | 83.14 Neigh | 0.040785 | 0.040785 | 0.040785 | 0.0 | 5.39 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 2.85 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.06421 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 88 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 : 1369000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369000 -390.34354 -390.34354 -328.42038 -176.55813 -91.880846 -716.82216 -390.34354 0 1369100 -390.35284 -390.35284 20.558534 50.105393 13.091437 -1.5212279 -390.35284 0 1369200 -390.35293 -390.35293 3.2777138 3.9020851 7.270613 -1.3395565 -390.35293 0 1369300 -390.35294 -390.35294 -1.4529571 -1.4645983 1.0318866 -3.9261595 -390.35294 0 1369400 -390.35294 -390.35294 -0.20433433 0.19217961 -0.71917728 -0.086005322 -390.35294 0 1369500 -390.35294 -390.35294 -0.16043091 0.015069674 -0.26092118 -0.23544122 -390.35294 0 1369600 -390.35294 -390.35294 -0.10276029 -0.13485042 -0.11007844 -0.063352023 -390.35294 0 1369700 -390.35294 -390.35294 -0.11882619 -0.088852952 -0.17723216 -0.090393453 -390.35294 0 1369800 -390.35294 -390.35294 0.0043366907 -0.00029937533 0.0078111564 0.0054982912 -390.35294 0 1369900 -390.35294 -390.35294 0.0035560707 0.0020889165 0.0082906304 0.00028866526 -390.35294 0 1370000 -390.35294 -390.35294 0.001168628 0.0004282867 0.0021858711 0.0008917263 -390.35294 0 1370100 -390.35294 -390.35294 -9.6555156e-07 2.6179625e-08 -6.286448e-06 3.3636137e-06 -390.35294 0 1370200 -390.35294 -390.35294 -1.5326396e-07 -1.7609276e-07 -1.5089079e-07 -1.3280832e-07 -390.35294 0 1370241 -390.35294 -390.35294 2.6318329e-09 3.9518014e-09 3.1164074e-09 8.2728996e-10 -390.35294 0 Loop time of 1.36462 on 1 procs for 1241 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 = -390.343536268 -390.352938596 -390.352938596 Force two-norm initial, final = 0.916846 1.33284e-11 Force max component initial, final = 0.853693 4.70324e-12 Final line search alpha, max atom move = 1 4.70324e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.144 | 1.144 | 1.144 | 0.0 | 83.83 Neigh | 0.063649 | 0.063649 | 0.063649 | 0.0 | 4.66 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 2.84 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0015001 | 0.0015001 | 0.0015001 | 0.0 | 0.11 Other | | 0.1164 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370241 -390.41504 -390.41504 -264.76734 -52.051464 -51.301139 -690.94941 -390.41504 0 1370300 -390.42196 -390.42196 14.058076 3.024989 -44.930222 84.079462 -390.42196 0 1370400 -390.42211 -390.42211 -1.4104439 -3.6154169 0.3153339 -0.93124865 -390.42211 0 1370500 -390.42212 -390.42212 0.96098575 -0.11658357 0.97022044 2.0293204 -390.42212 0 1370600 -390.42212 -390.42212 -0.082868135 -0.041972409 -0.092942034 -0.11368996 -390.42212 0 1370700 -390.42212 -390.42212 0.091266256 0.13282656 0.057755308 0.083216902 -390.42212 0 1370800 -390.42212 -390.42212 0.16864438 0.16722292 0.31721999 0.021490221 -390.42212 0 1370900 -390.42212 -390.42212 0.10648539 0.023971016 0.065715068 0.22977007 -390.42212 0 1371000 -390.42212 -390.42212 0.14952246 0.30703006 0.069150814 0.072386509 -390.42212 0 1371100 -390.42212 -390.42212 0.05000901 -0.024023381 0.10375472 0.070295693 -390.42212 0 1371200 -390.42212 -390.42212 0.034661927 0.07834731 -0.0033951138 0.029033584 -390.42212 0 1371300 -390.42212 -390.42212 0.0067316401 0.0096060635 0.0059805009 0.0046083561 -390.42212 0 1371400 -390.42212 -390.42212 0.0020524784 0.0026323116 0.001274124 0.0022509996 -390.42212 0 1371500 -390.42212 -390.42212 2.9432481e-06 -1.6541863e-07 2.0057089e-06 6.989454e-06 -390.42212 0 1371600 -390.42212 -390.42212 1.1884963e-06 1.7899518e-06 1.2051639e-05 -1.0276102e-05 -390.42212 0 1371636 -390.42212 -390.42212 3.5318818e-06 3.7885036e-06 5.056033e-06 1.7511087e-06 -390.42212 0 Loop time of 1.48125 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415040795 -390.422122544 -390.422122544 Force two-norm initial, final = 0.859213 7.81804e-09 Force max component initial, final = 0.822305 6.01419e-09 Final line search alpha, max atom move = 1 6.01419e-09 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 85.43 Neigh | 0.044738 | 0.044738 | 0.044738 | 0.0 | 3.02 Comm | 0.041741 | 0.041741 | 0.041741 | 0.0 | 2.82 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.02 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.11 Other | | 0.1273 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 96 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 : 1371636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371636 -390.4869 -390.4869 -158.27686 -3.3745197 23.061879 -494.51795 -390.4869 0 1371700 -390.48997 -390.48997 24.720577 22.665742 13.766697 37.729291 -390.48997 0 1371800 -390.49006 -390.49006 -0.18874422 -0.24862678 0.81715881 -1.1347647 -390.49006 0 1371900 -390.49006 -390.49006 -0.96205982 -2.4675181 0.057090307 -0.47575167 -390.49006 0 1372000 -390.49006 -390.49006 -0.023753002 -0.024131915 -0.0039683891 -0.043158703 -390.49006 0 1372100 -390.49006 -390.49006 -0.0027709912 0.0087750914 -0.0093544423 -0.0077336226 -390.49006 0 1372200 -390.49006 -390.49006 -0.00075991367 0.00032265936 -0.0026105019 8.1015683e-06 -390.49006 0 1372278 -390.49006 -390.49006 -0.00046180449 -0.00037316222 -0.00045934272 -0.00055290851 -390.49006 0 Loop time of 0.702617 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486899546 -390.490063158 -390.490063158 Force two-norm initial, final = 0.612875 1.20059e-06 Force max component initial, final = 0.58827 6.57876e-07 Final line search alpha, max atom move = 1 6.57876e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58905 | 0.58905 | 0.58905 | 0.0 | 83.84 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 4.70 Comm | 0.019982 | 0.019982 | 0.019982 | 0.0 | 2.84 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.05971 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 1372278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372278 -390.54603 -390.54603 -91.601186 -19.296341 66.536588 -322.04381 -390.54603 0 1372300 -390.54723 -390.54723 -14.564137 -13.23352 -9.2030051 -21.255886 -390.54723 0 1372400 -390.54732 -390.54732 -0.62827009 -1.4677864 -0.48004284 0.063018962 -390.54732 0 1372500 -390.54732 -390.54732 -1.2063906 -0.84510404 -2.074206 -0.69986185 -390.54732 0 1372600 -390.54732 -390.54732 -1.0670792 -0.69403828 -0.70364298 -1.8035563 -390.54732 0 1372700 -390.54732 -390.54732 0.16621417 -0.12255542 0.33429247 0.28690547 -390.54732 0 1372800 -390.54732 -390.54732 -0.012301363 0.068897943 0.011308633 -0.11711067 -390.54732 0 1372900 -390.54732 -390.54732 -0.015386036 0.0087413827 -0.0048231931 -0.050076299 -390.54732 0 1373000 -390.54732 -390.54732 -6.6472998e-05 -3.7014233e-05 -0.00017850222 1.6097456e-05 -390.54732 0 1373100 -390.54732 -390.54732 -2.7014216e-05 -4.046685e-05 -2.6209601e-05 -1.4366198e-05 -390.54732 0 1373200 -390.54732 -390.54732 -8.2911152e-09 -6.2476806e-09 -4.8308123e-09 -1.3794853e-08 -390.54732 0 1373283 -390.54732 -390.54732 9.6485354e-09 1.2738744e-08 3.5243835e-09 1.2682479e-08 -390.54732 0 Loop time of 1.04257 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546029522 -390.547318319 -390.547318319 Force two-norm initial, final = 0.406802 2.20214e-11 Force max component initial, final = 0.383013 1.51481e-11 Final line search alpha, max atom move = 1 1.51481e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89956 | 0.89956 | 0.89956 | 0.0 | 86.28 Neigh | 0.026433 | 0.026433 | 0.026433 | 0.0 | 2.54 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 2.68 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.11 Other | | 0.08724 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 54 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 : 1373283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373283 -390.58899 -390.58899 -39.20243 -15.258844 83.07716 -185.42561 -390.58899 0 1373300 -390.58935 -390.58935 -48.410085 -40.643613 -18.221285 -86.365357 -390.58935 0 1373400 -390.5894 -390.5894 1.3627648 0.9572743 1.9331981 1.1978221 -390.5894 0 1373500 -390.5894 -390.5894 0.41335718 -0.28453075 0.98373896 0.54086332 -390.5894 0 1373600 -390.5894 -390.5894 -0.073002949 -0.23327154 -0.17822245 0.19248514 -390.5894 0 1373700 -390.5894 -390.5894 -0.029734562 -0.077778778 0.0092960112 -0.020720921 -390.5894 0 1373800 -390.5894 -390.5894 -0.080102542 -0.060910618 -0.039995528 -0.13940148 -390.5894 0 1373900 -390.5894 -390.5894 -0.10553575 -0.10630388 -0.10839682 -0.10190656 -390.5894 0 1374000 -390.5894 -390.5894 0.023643917 0.026471909 0.014867978 0.029591863 -390.5894 0 1374100 -390.5894 -390.5894 0.0092290956 0.0073881753 0.0084170196 0.011882092 -390.5894 0 1374200 -390.5894 -390.5894 0.0049990271 0.0020876287 0.008419024 0.0044904287 -390.5894 0 1374300 -390.5894 -390.5894 2.9852743e-05 0.00014930174 -2.6446727e-05 -3.3296789e-05 -390.5894 0 1374400 -390.5894 -390.5894 -9.0370544e-08 -1.6030971e-06 -3.9593879e-08 1.3715794e-06 -390.5894 0 1374500 -390.5894 -390.5894 -9.4337968e-08 -5.4711833e-11 -1.0813647e-07 -1.7482272e-07 -390.5894 0 1374514 -390.5894 -390.5894 -4.1771104e-09 -1.8682123e-08 1.9682051e-08 -1.3531259e-08 -390.5894 0 Loop time of 1.28225 on 1 procs for 1231 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 = -390.588987582 -390.589399635 -390.589399635 Force two-norm initial, final = 0.249352 3.7369e-11 Force max component initial, final = 0.220504 2.34007e-11 Final line search alpha, max atom move = 1 2.34007e-11 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1119 | 1.1119 | 1.1119 | 0.0 | 86.72 Neigh | 0.025025 | 0.025025 | 0.025025 | 0.0 | 1.95 Comm | 0.034199 | 0.034199 | 0.034199 | 0.0 | 2.67 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.11 Other | | 0.1095 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1374514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374514 -390.61503 -390.61503 -7.7019562 -2.7305506 73.883326 -94.258644 -390.61503 0 1374600 -390.61511 -390.61511 0.99671414 0.91744377 0.26432397 1.8083747 -390.61511 0 1374700 -390.61511 -390.61511 -0.51251821 -0.66405679 -0.20416272 -0.66933513 -390.61511 0 1374800 -390.61511 -390.61511 -0.43532832 -0.46395789 -0.1236444 -0.71838266 -390.61511 0 1374900 -390.61511 -390.61511 0.025015978 0.020474993 0.025632969 0.028939971 -390.61511 0 1375000 -390.61511 -390.61511 0.049847588 0.086533743 0.020370944 0.042638077 -390.61511 0 1375100 -390.61511 -390.61511 0.0063506618 0.0012861373 0.0099703712 0.0077954769 -390.61511 0 1375200 -390.61511 -390.61511 0.00021348221 0.00035120759 0.00010890675 0.00018033228 -390.61511 0 1375300 -390.61511 -390.61511 9.3758887e-10 3.7876647e-08 -1.111951e-08 -2.394437e-08 -390.61511 0 1375358 -390.61511 -390.61511 -3.1205685e-07 -3.3608485e-07 -3.0326437e-07 -2.9682132e-07 -390.61511 0 Loop time of 0.871735 on 1 procs for 844 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 = -390.615029755 -390.615112729 -390.615112729 Force two-norm initial, final = 0.14411 6.46183e-10 Force max component initial, final = 0.112084 3.99635e-10 Final line search alpha, max atom move = 1 3.99635e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76294 | 0.76294 | 0.76294 | 0.0 | 87.52 Neigh | 0.0073245 | 0.0073245 | 0.0073245 | 0.0 | 0.84 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 2.67 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.07708 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1375358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375358 -390.62373 -390.62373 -26.470818 -53.658762 38.135765 -63.889455 -390.62373 0 1375400 -390.62375 -390.62375 2.8744695 6.3265083 -2.7565244 5.0534245 -390.62375 0 1375500 -390.62375 -390.62375 0.027858722 -0.035260041 0.037907542 0.080928665 -390.62375 0 1375600 -390.62375 -390.62375 0.14420492 0.11424052 0.08908389 0.22929036 -390.62375 0 1375700 -390.62375 -390.62375 0.0008281467 0.0018006021 0.0024785808 -0.0017947428 -390.62375 0 1375800 -390.62375 -390.62375 -1.2001527e-06 1.5919889e-05 -6.6251992e-06 -1.2895148e-05 -390.62375 0 1375900 -390.62375 -390.62375 5.1480485e-07 4.384364e-07 5.9981843e-07 5.0615971e-07 -390.62375 0 1376000 -390.62375 -390.62375 -2.418835e-09 -9.1963877e-10 -7.2455974e-10 -5.6123064e-09 -390.62375 0 1376083 -390.62375 -390.62375 5.4406805e-10 4.1062235e-10 1.3800242e-09 -1.5844239e-10 -390.62375 0 Loop time of 0.737281 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6237308 -390.623754778 -390.623754778 Force two-norm initial, final = 0.109332 1.98936e-12 Force max component initial, final = 0.0759701 1.64077e-12 Final line search alpha, max atom move = 1 1.64077e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64638 | 0.64638 | 0.64638 | 0.0 | 87.67 Neigh | 0.005877 | 0.005877 | 0.005877 | 0.0 | 0.80 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 2.68 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.11 Other | | 0.06433 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1376083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376083 -390.614 -390.614 -17.744593 -66.483787 15.570849 -2.3208407 -390.614 0 1376100 -390.61403 -390.61403 -0.25718462 -0.11035302 -0.12995458 -0.53124625 -390.61403 0 1376200 -390.61403 -390.61403 0.0038261388 -0.052466201 0.043646535 0.020298082 -390.61403 0 1376300 -390.61403 -390.61403 -1.34549e-05 0.00054527192 -0.0027570013 0.0021713646 -390.61403 0 1376400 -390.61403 -390.61403 5.1614825e-05 4.5343256e-05 6.9615653e-05 3.9885568e-05 -390.61403 0 1376481 -390.61403 -390.61403 2.3590108e-05 2.0910059e-05 2.3034676e-05 2.6825589e-05 -390.61403 0 Loop time of 0.410031 on 1 procs for 398 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6140016 -390.614033971 -390.614033971 Force two-norm initial, final = 0.0835771 4.88983e-08 Force max component initial, final = 0.0790522 3.18958e-08 Final line search alpha, max atom move = 1 3.18958e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35877 | 0.35877 | 0.35877 | 0.0 | 87.50 Neigh | 0.0039153 | 0.0039153 | 0.0039153 | 0.0 | 0.95 Comm | 0.010943 | 0.010943 | 0.010943 | 0.0 | 2.67 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03587 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1376481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376481 -390.58606 -390.58606 56.130483 9.7399574 18.889687 139.7618 -390.58606 0 1376500 -390.58648 -390.58648 6.8058386 24.899133 -11.751878 7.2702605 -390.58648 0 1376600 -390.58653 -390.58653 -1.7602816 -1.2177903 -2.2135212 -1.8495331 -390.58653 0 1376700 -390.58653 -390.58653 -1.3564062 -0.93143695 -2.2902715 -0.84751012 -390.58653 0 1376800 -390.58653 -390.58653 -0.49925984 -0.53127285 -0.58686774 -0.37963892 -390.58653 0 1376900 -390.58653 -390.58653 0.11763263 0.19529909 0.14410853 0.013490268 -390.58653 0 1377000 -390.58653 -390.58653 0.11910475 0.19830704 0.16074298 -0.001735771 -390.58653 0 1377100 -390.58653 -390.58653 -0.069502148 -0.011451733 -0.043612926 -0.15344178 -390.58653 0 1377200 -390.58653 -390.58653 -0.00041825794 0.00035146653 -0.0012155854 -0.00039065493 -390.58653 0 1377300 -390.58653 -390.58653 1.3362454e-08 -4.6743783e-07 -3.4411324e-07 8.5163843e-07 -390.58653 0 1377311 -390.58653 -390.58653 -4.9047439e-08 -6.0305584e-08 -5.8410698e-08 -2.8426036e-08 -390.58653 0 Loop time of 0.847872 on 1 procs for 830 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.586060623 -390.586530426 -390.586530426 Force two-norm initial, final = 0.179739 4.69171e-10 Force max component initial, final = 0.166181 9.37632e-11 Final line search alpha, max atom move = 1 9.37632e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73226 | 0.73226 | 0.73226 | 0.0 | 86.36 Neigh | 0.018211 | 0.018211 | 0.018211 | 0.0 | 2.15 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 2.71 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07341 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1377311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377311 -390.54601 -390.54601 116.11643 50.397517 14.006507 283.94527 -390.54601 0 1377400 -390.5476 -390.5476 9.7332179 18.729758 2.4736162 7.9962799 -390.5476 0 1377500 -390.54764 -390.54764 -0.38786851 -0.32497882 -0.065344444 -0.77328226 -390.54764 0 1377600 -390.54764 -390.54764 -0.2640543 -0.34224505 -0.29876272 -0.15115512 -390.54764 0 1377700 -390.54764 -390.54764 0.53983837 0.56109652 0.52101893 0.53739966 -390.54764 0 1377800 -390.54764 -390.54764 0.030918676 0.075434206 0.0013926045 0.015929219 -390.54764 0 1377900 -390.54764 -390.54764 0.0021043583 0.0073570793 -0.0015208849 0.00047688047 -390.54764 0 1378000 -390.54764 -390.54764 4.7999447e-05 1.8353248e-05 6.7674075e-05 5.7971016e-05 -390.54764 0 1378100 -390.54764 -390.54764 1.1581998e-09 1.8096655e-09 -1.4662442e-09 3.1311783e-09 -390.54764 0 1378159 -390.54764 -390.54764 3.6083726e-09 1.2758373e-08 -1.4035687e-08 1.2102432e-08 -390.54764 0 Loop time of 0.888093 on 1 procs for 848 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 = -390.546010392 -390.547636466 -390.547636466 Force two-norm initial, final = 0.359808 2.82725e-11 Force max component initial, final = 0.337655 1.66956e-11 Final line search alpha, max atom move = 1 1.66956e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75747 | 0.75747 | 0.75747 | 0.0 | 85.29 Neigh | 0.028671 | 0.028671 | 0.028671 | 0.0 | 3.23 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 2.77 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.07626 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 62 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 : 1378159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378159 -390.50532 -390.50532 184.55559 120.21563 8.4035925 425.04756 -390.50532 0 1378200 -390.50873 -390.50873 -4.917957 -2.6492396 5.8374191 -17.94205 -390.50873 0 1378300 -390.50915 -390.50915 5.6149927 3.5934794 7.370086 5.8814127 -390.50915 0 1378400 -390.50917 -390.50917 -1.1792927 -2.8793818 -1.3858814 0.7273851 -390.50917 0 1378500 -390.50917 -390.50917 -0.46173833 0.5205121 -1.0328981 -0.87282904 -390.50917 0 1378600 -390.50917 -390.50917 0.012700668 0.018006264 0.013681433 0.0064143066 -390.50917 0 1378700 -390.50917 -390.50917 0.0039357603 0.0035916156 0.0031904161 0.0050252492 -390.50917 0 1378800 -390.50917 -390.50917 0.00029693263 6.2054724e-05 -0.00019911839 0.0010278615 -390.50917 0 1378900 -390.50917 -390.50917 -2.5525655e-06 -8.5584637e-06 -9.4173923e-06 1.031816e-05 -390.50917 0 1379000 -390.50917 -390.50917 -3.4286325e-08 -3.1419327e-08 -3.2659899e-08 -3.8779748e-08 -390.50917 0 1379036 -390.50917 -390.50917 2.1710918e-08 -5.3871409e-08 3.1055992e-08 8.794817e-08 -390.50917 0 Loop time of 0.964093 on 1 procs for 877 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 = -390.505323397 -390.509168687 -390.509168687 Force two-norm initial, final = 0.545946 1.34895e-10 Force max component initial, final = 0.505571 1.046e-10 Final line search alpha, max atom move = 1 1.046e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80623 | 0.80623 | 0.80623 | 0.0 | 83.63 Neigh | 0.046569 | 0.046569 | 0.046569 | 0.0 | 4.83 Comm | 0.027408 | 0.027408 | 0.027408 | 0.0 | 2.84 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.12 Other | | 0.08259 | | | 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: 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 = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379036 -390.47766 -390.47766 183.49593 150.84272 -3.6231305 403.26821 -390.47766 0 1379100 -390.48051 -390.48051 -11.559551 -22.843166 14.614221 -26.449708 -390.48051 0 1379200 -390.48064 -390.48064 -1.2630581 -3.703688 1.1104869 -1.195973 -390.48064 0 1379300 -390.48064 -390.48064 -0.53667807 -0.60509325 -0.65634444 -0.34859653 -390.48064 0 1379400 -390.48064 -390.48064 -0.00037146528 0.0049807788 -0.0039733081 -0.0021218665 -390.48064 0 1379500 -390.48064 -390.48064 0.00019324394 9.5357361e-05 0.00037914496 0.0001052295 -390.48064 0 1379600 -390.48064 -390.48064 1.7847972e-06 7.3889181e-06 -1.2687412e-06 -7.6578545e-07 -390.48064 0 1379700 -390.48064 -390.48064 1.9490173e-07 -1.1627682e-06 6.4135238e-07 1.106121e-06 -390.48064 0 1379800 -390.48064 -390.48064 5.2630782e-08 2.3823873e-08 8.1348737e-08 5.2719737e-08 -390.48064 0 1379898 -390.48064 -390.48064 -9.7733654e-11 3.5048043e-09 5.8589847e-10 -4.3839037e-09 -390.48064 0 Loop time of 0.91254 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477659286 -390.480642987 -390.480642987 Force two-norm initial, final = 0.529131 7.49907e-12 Force max component initial, final = 0.479885 5.21653e-12 Final line search alpha, max atom move = 1 5.21653e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77939 | 0.77939 | 0.77939 | 0.0 | 85.41 Neigh | 0.030291 | 0.030291 | 0.030291 | 0.0 | 3.32 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 2.71 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.10 Other | | 0.07708 | | | 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: 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 = 65 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 : 1379898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379898 -390.45345 -390.45345 -1.4839005 -37.736882 -27.337203 60.622383 -390.45345 0 1379900 -390.45346 -390.45346 -10.033511 -10.056729 -9.8587755 -10.185027 -390.45346 0 1380000 -390.45348 -390.45348 -0.17768245 1.2613808 0.42518609 -2.2196143 -390.45348 0 1380100 -390.45348 -390.45348 0.016729355 0.011766444 -0.012545575 0.050967196 -390.45348 0 1380200 -390.45348 -390.45348 0.0030163058 0.0013964698 0.0046949232 0.0029575244 -390.45348 0 1380300 -390.45348 -390.45348 0.00083074894 -0.02315157 0.011301491 0.014342325 -390.45348 0 1380362 -390.45348 -390.45348 0.0015533724 0.0016901376 0.00093855102 0.0020314287 -390.45348 0 Loop time of 0.513505 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453450417 -390.453484435 -390.453484435 Force two-norm initial, final = 0.0918386 3.34417e-06 Force max component initial, final = 0.0721681 2.41813e-06 Final line search alpha, max atom move = 1 2.41813e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43929 | 0.43929 | 0.43929 | 0.0 | 85.55 Neigh | 0.015931 | 0.015931 | 0.015931 | 0.0 | 3.10 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.70 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04379 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1380362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380362 -390.42339 -390.42339 -82.65445 -147.02654 -40.499074 -60.437735 -390.42339 0 1380400 -390.42353 -390.42353 12.402847 9.152972 4.490486 23.565083 -390.42353 0 1380500 -390.42354 -390.42354 1.805032 1.4850636 1.9443396 1.9856928 -390.42354 0 1380600 -390.42354 -390.42354 0.00090618842 0.020567102 0.0019898695 -0.019838407 -390.42354 0 1380700 -390.42354 -390.42354 0.0014931864 -0.011423472 0.0051029901 0.010800041 -390.42354 0 1380800 -390.42354 -390.42354 0.00011360859 0.0014332307 -0.00059153987 -0.00050086509 -390.42354 0 1380900 -390.42354 -390.42354 5.5330914e-05 2.8562296e-05 9.1370426e-05 4.6060019e-05 -390.42354 0 1381000 -390.42354 -390.42354 2.8475377e-07 2.9510689e-07 2.8430091e-07 2.7485351e-07 -390.42354 0 1381100 -390.42354 -390.42354 3.0135534e-08 4.0364553e-08 -1.0108764e-08 6.0150813e-08 -390.42354 0 1381173 -390.42354 -390.42354 1.303973e-09 2.8299753e-09 4.5050882e-10 6.3143477e-10 -390.42354 0 Loop time of 0.852452 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423385125 -390.423535805 -390.423535805 Force two-norm initial, final = 0.198644 4.72537e-12 Force max component initial, final = 0.17503 3.36907e-12 Final line search alpha, max atom move = 1 3.36907e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74473 | 0.74473 | 0.74473 | 0.0 | 87.36 Neigh | 0.0093961 | 0.0093961 | 0.0093961 | 0.0 | 1.10 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.65 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.11 Other | | 0.07459 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 20 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 : 1381173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381173 -390.39293 -390.39293 -98.262848 -183.63023 -42.855665 -68.302655 -390.39293 0 1381200 -390.39315 -390.39315 -8.7906537 -5.2125184 -13.96566 -7.1937829 -390.39315 0 1381300 -390.39316 -390.39316 -0.26167448 -0.75279857 -0.62935984 0.59713497 -390.39316 0 1381400 -390.39316 -390.39316 -0.25741331 -0.36477896 -0.36865959 -0.038801391 -390.39316 0 1381500 -390.39316 -390.39316 -0.20761315 0.080693273 -0.44875963 -0.25477308 -390.39316 0 1381600 -390.39316 -390.39316 0.029689614 0.035156152 0.024850031 0.029062658 -390.39316 0 1381700 -390.39316 -390.39316 0.011055866 0.022231175 -0.021765984 0.032702407 -390.39316 0 1381800 -390.39316 -390.39316 0.00087297791 0.00057800291 0.0040510533 -0.0020101225 -390.39316 0 1381843 -390.39316 -390.39316 -0.00067408528 -0.0041403887 0.0033604718 -0.001242339 -390.39316 0 Loop time of 0.66198 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392928532 -390.393159826 -390.393159826 Force two-norm initial, final = 0.243167 8.00678e-06 Force max component initial, final = 0.218577 4.92861e-06 Final line search alpha, max atom move = 1 4.92861e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57811 | 0.57811 | 0.57811 | 0.0 | 87.33 Neigh | 0.0079093 | 0.0079093 | 0.0079093 | 0.0 | 1.19 Comm | 0.017981 | 0.017981 | 0.017981 | 0.0 | 2.72 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.11 Other | | 0.05708 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1381843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381843 -390.36563 -390.36563 -59.897375 -140.38654 -29.994858 -9.3107231 -390.36563 0 1381900 -390.36573 -390.36573 -1.0208178 -1.1187677 -1.1962882 -0.74739753 -390.36573 0 1382000 -390.36573 -390.36573 0.06349728 0.070040444 0.06816732 0.052284075 -390.36573 0 1382100 -390.36573 -390.36573 0.00059207565 9.3758778e-05 0.00012295123 0.0015595169 -390.36573 0 1382200 -390.36573 -390.36573 2.8053432e-05 0.00018113313 0.00012772683 -0.00022469966 -390.36573 0 1382300 -390.36573 -390.36573 5.9078052e-07 9.778357e-07 6.8974008e-08 7.2553184e-07 -390.36573 0 1382400 -390.36573 -390.36573 4.1959895e-08 1.0601495e-07 5.24212e-08 -3.2556468e-08 -390.36573 0 1382500 -390.36573 -390.36573 8.0832653e-10 1.39961e-09 2.6763707e-10 7.5773256e-10 -390.36573 0 1382600 -390.36573 -390.36573 5.0087014e-09 7.3585774e-09 4.186803e-09 3.4807237e-09 -390.36573 0 1382620 -390.36573 -390.36573 2.8614107e-09 3.014326e-09 1.4999392e-09 4.0699668e-09 -390.36573 0 Loop time of 0.774514 on 1 procs for 777 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365630133 -390.365729959 -390.365729959 Force two-norm initial, final = 0.174327 6.37307e-12 Force max component initial, final = 0.167078 4.8431e-12 Final line search alpha, max atom move = 1 4.8431e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68147 | 0.68147 | 0.68147 | 0.0 | 87.99 Neigh | 0.0039926 | 0.0039926 | 0.0039926 | 0.0 | 0.52 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 2.64 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.11 Other | | 0.06756 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1382620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382620 -390.34419 -390.34419 26.869323 -23.580295 4.3004578 99.887807 -390.34419 0 1382700 -390.34423 -390.34423 9.2039331 4.9669549 11.693554 10.951291 -390.34423 0 1382800 -390.34424 -390.34424 0.092501187 -0.082866925 0.12531654 0.23505395 -390.34424 0 1382900 -390.34424 -390.34424 0.0066462264 -0.0059429038 0.020744385 0.005137198 -390.34424 0 1382944 -390.34424 -390.34424 -7.2315589e-06 -0.0019963815 0.01356941 -0.011594723 -390.34424 0 Loop time of 0.325889 on 1 procs for 324 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344190475 -390.344235749 -390.344235749 Force two-norm initial, final = 0.122796 3.56692e-05 Force max component initial, final = 0.118868 1.61488e-05 Final line search alpha, max atom move = 1 1.61488e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27967 | 0.27967 | 0.27967 | 0.0 | 85.82 Neigh | 0.008224 | 0.008224 | 0.008224 | 0.0 | 2.52 Comm | 0.0090456 | 0.0090456 | 0.0090456 | 0.0 | 2.78 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.11 Other | | 0.02854 | | | 8.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1382944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382944 -390.33083 -390.33083 135.9773 125.25829 52.760959 229.91265 -390.33083 0 1383000 -390.33121 -390.33121 -10.450074 0.72684638 -24.311712 -7.7653546 -390.33121 0 1383100 -390.33125 -390.33125 3.8871653 1.3043896 4.1765744 6.1805317 -390.33125 0 1383200 -390.33126 -390.33126 -0.07414719 -0.29265607 0.23108506 -0.16087056 -390.33126 0 1383300 -390.33126 -390.33126 -0.13132547 -0.20154095 0.015410593 -0.20784606 -390.33126 0 1383400 -390.33126 -390.33126 -0.023883837 -0.051110382 -0.025923478 0.0053823497 -390.33126 0 1383500 -390.33126 -390.33126 -0.004888846 -0.0017357156 -0.0010035038 -0.011927319 -390.33126 0 1383600 -390.33126 -390.33126 -0.0016012615 -0.0019960939 -0.0016719769 -0.0011357137 -390.33126 0 1383700 -390.33126 -390.33126 -4.0434366e-05 0.00024501625 -0.00036290292 -3.4164322e-06 -390.33126 0 1383800 -390.33126 -390.33126 5.140039e-06 2.892345e-06 8.1191002e-06 4.4086718e-06 -390.33126 0 1383900 -390.33126 -390.33126 4.1638419e-09 -6.2071424e-09 2.2018501e-09 1.6496818e-08 -390.33126 0 1383944 -390.33126 -390.33126 9.2200589e-09 8.1013681e-09 8.810126e-09 1.0748683e-08 -390.33126 0 Loop time of 1.05077 on 1 procs for 1000 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 = -390.330833227 -390.331256089 -390.331256089 Force two-norm initial, final = 0.320433 2.36117e-11 Force max component initial, final = 0.273611 1.27921e-11 Final line search alpha, max atom move = 1 1.27921e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90468 | 0.90468 | 0.90468 | 0.0 | 86.10 Neigh | 0.022449 | 0.022449 | 0.022449 | 0.0 | 2.14 Comm | 0.029209 | 0.029209 | 0.029209 | 0.0 | 2.78 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.11 Other | | 0.09308 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1383944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383944 -390.32753 -390.32753 207.62992 224.46069 80.601618 317.82745 -390.32753 0 1384000 -390.32852 -390.32852 -8.3110979 -8.2318249 -13.446251 -3.2552175 -390.32852 0 1384100 -390.32859 -390.32859 0.042282861 -0.15779537 0.040153032 0.24449092 -390.32859 0 1384200 -390.32859 -390.32859 -0.57947826 -0.75158178 -1.3383777 0.35152471 -390.32859 0 1384300 -390.32859 -390.32859 -0.71099725 -0.68235659 -0.90015971 -0.55047545 -390.32859 0 1384400 -390.32859 -390.32859 0.184309 0.16815536 0.17472799 0.21004364 -390.32859 0 1384437 -390.32859 -390.32859 -0.043114823 -0.047679609 -0.035881366 -0.045783494 -390.32859 0 Loop time of 0.50624 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.327529418 -390.328589413 -390.328589413 Force two-norm initial, final = 0.477475 9.02826e-05 Force max component initial, final = 0.378321 5.67654e-05 Final line search alpha, max atom move = 1 5.67654e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42574 | 0.42574 | 0.42574 | 0.0 | 84.10 Neigh | 0.022628 | 0.022628 | 0.022628 | 0.0 | 4.47 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 2.84 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.11 Other | | 0.04285 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 48 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 : 1384437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384437 -390.33408 -390.33408 211.72737 223.17799 91.318045 320.68608 -390.33408 0 1384500 -390.33529 -390.33529 -0.15075018 2.0377328 -2.494314 0.0043307158 -390.33529 0 1384600 -390.33533 -390.33533 0.20767716 -0.93010035 1.1350881 0.41804371 -390.33533 0 1384700 -390.33533 -390.33533 -0.07005603 -0.11593182 -0.065221267 -0.029015006 -390.33533 0 1384800 -390.33533 -390.33533 0.055131818 0.049228179 0.043251524 0.072915751 -390.33533 0 1384900 -390.33533 -390.33533 5.0635161e-05 5.3708966e-05 -0.00018088737 0.00027908389 -390.33533 0 1384980 -390.33533 -390.33533 2.7891779e-05 -0.00028069647 -0.00010396686 0.00046833867 -390.33533 0 Loop time of 0.585692 on 1 procs for 543 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334082556 -390.335333997 -390.335333997 Force two-norm initial, final = 0.482637 6.80965e-07 Force max component initial, final = 0.381869 5.57747e-07 Final line search alpha, max atom move = 1 5.57747e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 84.38 Neigh | 0.024444 | 0.024444 | 0.024444 | 0.0 | 4.17 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 2.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Other | | 0.04955 | | | 8.46 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 46 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 : 1384980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384980 -390.34665 -390.34665 156.81355 144.18639 80.3972 245.85706 -390.34665 0 1385000 -390.34717 -390.34717 -13.442286 -3.3690106 -17.117848 -19.840001 -390.34717 0 1385100 -390.34736 -390.34736 0.37180257 0.40162903 1.7017154 -0.98793675 -390.34736 0 1385200 -390.34737 -390.34737 -0.31364527 -0.4439224 -0.15797418 -0.33903922 -390.34737 0 1385300 -390.34737 -390.34737 0.12818439 0.16356462 -0.07337107 0.29435963 -390.34737 0 1385400 -390.34737 -390.34737 0.023927341 0.010314351 0.02815311 0.033314561 -390.34737 0 1385420 -390.34737 -390.34737 0.0090721186 0.028464489 -0.0079314835 0.0066833503 -390.34737 0 Loop time of 0.459218 on 1 procs for 440 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 = -390.346653368 -390.347365453 -390.347365453 Force two-norm initial, final = 0.356016 3.78578e-05 Force max component initial, final = 0.292888 3.39177e-05 Final line search alpha, max atom move = 1 3.39177e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37476 | 0.37476 | 0.37476 | 0.0 | 81.61 Neigh | 0.033146 | 0.033146 | 0.033146 | 0.0 | 7.22 Comm | 0.013991 | 0.013991 | 0.013991 | 0.0 | 3.05 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.03672 | | | 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: 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 = 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 : 1385420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385420 -390.35956 -390.35956 54.215443 26.5061 51.390863 84.749366 -390.35956 0 1385500 -390.3596 -390.3596 -0.87657516 1.3712813 -2.7636638 -1.237343 -390.3596 0 1385600 -390.3596 -390.3596 -0.11857207 -0.00286522 -0.3131176 -0.039733385 -390.3596 0 1385700 -390.3596 -390.3596 -0.10181564 -0.19241854 -0.083324349 -0.029704032 -390.3596 0 1385800 -390.3596 -390.3596 0.094933875 0.272805 -0.023280618 0.03527724 -390.3596 0 1385900 -390.3596 -390.3596 0.031146308 0.0082315302 0.073738739 0.011468656 -390.3596 0 1386000 -390.3596 -390.3596 0.037061245 -0.074492112 0.1266246 0.059051247 -390.3596 0 1386100 -390.3596 -390.3596 0.021802338 0.023404868 0.014621751 0.027380395 -390.3596 0 1386200 -390.3596 -390.3596 -0.011392758 -0.021757656 0.0055138205 -0.017934439 -390.3596 0 1386300 -390.3596 -390.3596 -0.00090441875 -0.0011025526 -0.0040568003 0.0024460966 -390.3596 0 1386400 -390.3596 -390.3596 -0.00047229465 -0.00048950879 -0.00024937976 -0.00067799539 -390.3596 0 1386500 -390.3596 -390.3596 3.7499269e-07 -1.6314163e-05 -1.0472338e-05 2.7911479e-05 -390.3596 0 1386600 -390.3596 -390.3596 1.3525832e-08 -2.6646172e-08 -2.5947199e-08 9.3170868e-08 -390.3596 0 1386672 -390.3596 -390.3596 -1.1872261e-09 -4.3029015e-09 -2.278281e-09 3.0195043e-09 -390.3596 0 Loop time of 1.27387 on 1 procs for 1252 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 = -390.359561888 -390.359602134 -390.359602134 Force two-norm initial, final = 0.122698 7.95205e-12 Force max component initial, final = 0.100994 5.12819e-12 Final line search alpha, max atom move = 1 5.12819e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1114 | 1.1114 | 1.1114 | 0.0 | 87.25 Neigh | 0.014794 | 0.014794 | 0.014794 | 0.0 | 1.16 Comm | 0.035495 | 0.035495 | 0.035495 | 0.0 | 2.79 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.11 Other | | 0.1105 | | | 8.67 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: 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 = 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 : 1386672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386672 -390.3706 -390.3706 -102.25911 -119.85176 13.044638 -199.9702 -390.3706 0 1386700 -390.37202 -390.37202 -18.306413 -2.3986411 -91.479745 38.959148 -390.37202 0 1386800 -390.37246 -390.37246 0.4213087 -0.17304014 2.9333135 -1.4963472 -390.37246 0 1386900 -390.37247 -390.37247 0.088435678 0.17609698 0.2829853 -0.19377525 -390.37247 0 1387000 -390.37247 -390.37247 0.27585187 0.15473024 0.34494379 0.32788157 -390.37247 0 1387100 -390.37247 -390.37247 0.091583684 0.031349834 0.18364826 0.059752954 -390.37247 0 1387200 -390.37247 -390.37247 0.0013187302 0.0021932528 0.00068287474 0.0010800632 -390.37247 0 1387300 -390.37247 -390.37247 5.8304845e-05 0.0003124008 -0.00011572151 -2.1764754e-05 -390.37247 0 1387400 -390.37247 -390.37247 5.5576492e-07 -1.224449e-07 1.6027495e-08 1.7737122e-06 -390.37247 0 1387500 -390.37247 -390.37247 -1.408245e-08 -5.0981768e-09 -4.6514798e-08 9.3656247e-09 -390.37247 0 1387516 -390.37247 -390.37247 7.1528839e-10 1.3043674e-08 -3.581498e-09 -7.3163109e-09 -390.37247 0 Loop time of 0.844419 on 1 procs for 844 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 = -390.370600006 -390.372465863 -390.372465863 Force two-norm initial, final = 0.291494 2.17232e-11 Force max component initial, final = 0.238321 1.554e-11 Final line search alpha, max atom move = 1 1.554e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72557 | 0.72557 | 0.72557 | 0.0 | 85.93 Neigh | 0.020923 | 0.020923 | 0.020923 | 0.0 | 2.48 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 2.77 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.07346 | | | 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: 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 = 50 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 : 1387516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387516 -390.39265 -390.39265 -230.25248 -206.68632 -18.341881 -465.72926 -390.39265 0 1387600 -390.3997 -390.3997 12.359257 -6.2364654 35.872609 7.4416267 -390.3997 0 1387700 -390.40007 -390.40007 14.058446 31.729503 12.092452 -1.6466174 -390.40007 0 1387800 -390.4001 -390.4001 -0.381876 -0.44713575 -0.41082723 -0.28766502 -390.4001 0 1387900 -390.4001 -390.4001 -0.72376862 -0.95705119 -0.97617283 -0.23808186 -390.4001 0 1388000 -390.4001 -390.4001 -0.24066992 -0.36484723 -0.24384311 -0.11331942 -390.4001 0 1388100 -390.4001 -390.4001 -0.039388628 -0.063014261 -0.024456225 -0.030695399 -390.4001 0 1388200 -390.4001 -390.4001 -0.030629352 -0.013966132 -0.036840202 -0.041081723 -390.4001 0 1388300 -390.4001 -390.4001 0.049426288 0.05714234 0.041375166 0.049761359 -390.4001 0 1388400 -390.4001 -390.4001 2.9199131e-05 0.0066334555 -0.0020184395 -0.0045274185 -390.4001 0 1388500 -390.4001 -390.4001 0.00074426729 -0.0014597766 0.0032252851 0.00046729329 -390.4001 0 1388600 -390.4001 -390.4001 -0.0003590558 -0.00039533678 -4.0656603e-05 -0.00064117402 -390.4001 0 1388700 -390.4001 -390.4001 -3.4834127e-08 -3.4956564e-08 -6.6619495e-09 -6.2883869e-08 -390.4001 0 1388800 -390.4001 -390.4001 -3.8732202e-08 -3.8955931e-08 -4.0072637e-08 -3.7168038e-08 -390.4001 0 1388900 -390.4001 -390.4001 -2.9369958e-09 -1.3626616e-08 -5.6543718e-11 4.8721723e-09 -390.4001 0 1389000 -390.4001 -390.4001 3.4068121e-10 -6.2916688e-10 3.1412723e-09 -1.4900618e-09 -390.4001 0 1389003 -390.4001 -390.4001 2.7030542e-09 3.1491517e-09 2.7237338e-09 2.2362772e-09 -390.4001 0 Loop time of 1.55025 on 1 procs for 1487 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 = -390.392650212 -390.400099682 -390.400099682 Force two-norm initial, final = 0.629374 5.70859e-12 Force max component initial, final = 0.554795 3.74839e-12 Final line search alpha, max atom move = 1 3.74839e-12 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 85.46 Neigh | 0.043339 | 0.043339 | 0.043339 | 0.0 | 2.80 Comm | 0.043347 | 0.043347 | 0.043347 | 0.0 | 2.80 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.02 Modify | 0.0016866 | 0.0016866 | 0.0016866 | 0.0 | 0.11 Other | | 0.1367 | | | 8.82 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: 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 = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389003 -390.43276 -390.43276 -153.16572 -100.57505 -30.053688 -328.86843 -390.43276 0 1389100 -390.43515 -390.43515 14.507845 5.3517084 21.386933 16.784894 -390.43515 0 1389200 -390.43523 -390.43523 0.52747923 -0.047389515 0.73640086 0.89342635 -390.43523 0 1389300 -390.43524 -390.43524 0.87453472 1.2082314 -0.37646204 1.7918348 -390.43524 0 1389400 -390.43524 -390.43524 0.0040232766 -0.016465618 0.097123033 -0.068587585 -390.43524 0 1389500 -390.43524 -390.43524 0.036093514 -0.0055340038 0.039406573 0.074407973 -390.43524 0 1389600 -390.43524 -390.43524 0.07092445 0.13233681 -0.0011268117 0.081563358 -390.43524 0 1389700 -390.43524 -390.43524 0.010274504 0.010891738 0.012697417 0.007234357 -390.43524 0 1389800 -390.43524 -390.43524 -0.0047210642 0.0095153882 -0.022344121 -0.0013344601 -390.43524 0 1389900 -390.43524 -390.43524 0.0013562748 0.0011752131 0.0012846163 0.0016089951 -390.43524 0 1390000 -390.43524 -390.43524 1.9772531e-05 2.7199239e-05 -2.4484243e-07 3.2363195e-05 -390.43524 0 1390100 -390.43524 -390.43524 -9.5790793e-07 -1.3879609e-06 -8.5736126e-07 -6.2840159e-07 -390.43524 0 1390197 -390.43524 -390.43524 2.1732488e-09 9.1897084e-10 3.0269883e-09 2.5737871e-09 -390.43524 0 Loop time of 1.20243 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432760026 -390.435236309 -390.435236309 Force two-norm initial, final = 0.426339 1.44611e-11 Force max component initial, final = 0.391413 4.28004e-12 Final line search alpha, max atom move = 1 4.28004e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 85.63 Neigh | 0.030573 | 0.030573 | 0.030573 | 0.0 | 2.54 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 2.81 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.03 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.11 Other | | 0.1067 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 64 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 : 1390197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390197 -390.46324 -390.46324 -78.55708 -11.696784 -41.392513 -182.58194 -390.46324 0 1390200 -390.46328 -390.46328 71.701958 20.805906 47.528786 146.77118 -390.46328 0 1390300 -390.46384 -390.46384 10.56524 26.691581 -2.2281777 7.2323151 -390.46384 0 1390400 -390.46385 -390.46385 -0.092195805 -0.071790113 0.060850484 -0.26564779 -390.46385 0 1390500 -390.46385 -390.46385 -0.13418684 -0.042872886 -0.026033881 -0.33365376 -390.46385 0 1390600 -390.46385 -390.46385 0.00011548669 -0.0075206107 0.0084867519 -0.00061968117 -390.46385 0 1390672 -390.46385 -390.46385 -0.005779358 -0.0073759242 -0.0051193759 -0.0048427738 -390.46385 0 Loop time of 0.461088 on 1 procs for 475 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463242958 -390.463845842 -390.463845842 Force two-norm initial, final = 0.231439 1.2198e-05 Force max component initial, final = 0.217214 8.77264e-06 Final line search alpha, max atom move = 1 8.77264e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39491 | 0.39491 | 0.39491 | 0.0 | 85.65 Neigh | 0.012318 | 0.012318 | 0.012318 | 0.0 | 2.67 Comm | 0.013153 | 0.013153 | 0.013153 | 0.0 | 2.85 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.11 Other | | 0.0401 | | | 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: 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 = 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 : 1390672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390672 -390.47929 -390.47929 -23.123529 60.31922 -51.199647 -78.490161 -390.47929 0 1390700 -390.47937 -390.47937 -4.2456117 -11.009734 4.2011423 -5.928243 -390.47937 0 1390800 -390.47938 -390.47938 -0.54527473 0.49196595 -0.87596646 -1.2518237 -390.47938 0 1390900 -390.47938 -390.47938 -0.46295974 -0.5806775 -0.94203138 0.13382966 -390.47938 0 1391000 -390.47938 -390.47938 -0.501455 -0.68447573 -0.35211329 -0.46777599 -390.47938 0 1391100 -390.47939 -390.47939 0.089811184 0.25017147 0.018087067 0.0011750151 -390.47939 0 1391200 -390.47939 -390.47939 0.030688014 0.010744306 0.040160073 0.041159662 -390.47939 0 1391300 -390.47939 -390.47939 0.023395562 0.032158456 -0.0059232597 0.043951489 -390.47939 0 1391345 -390.47939 -390.47939 -0.022389549 -0.020448349 -0.060783461 0.014063161 -390.47939 0 Loop time of 0.670168 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479292742 -390.479385183 -390.479385183 Force two-norm initial, final = 0.134579 8.16648e-05 Force max component initial, final = 0.0933613 7.23016e-05 Final line search alpha, max atom move = 1 7.23016e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57862 | 0.57862 | 0.57862 | 0.0 | 86.34 Neigh | 0.012148 | 0.012148 | 0.012148 | 0.0 | 1.81 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 2.78 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.11 Other | | 0.05992 | | | 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: 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 = 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 : 1391345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391345 -390.48069 -390.48069 -32.628777 16.142823 -79.227256 -34.801898 -390.48069 0 1391400 -390.48071 -390.48071 -0.71624308 0.64099343 -0.56121252 -2.2285101 -390.48071 0 1391500 -390.48071 -390.48071 -0.11314301 -0.0016758997 -0.15764322 -0.18010992 -390.48071 0 1391600 -390.48071 -390.48071 -0.062535947 -0.057638266 0.062316268 -0.19228584 -390.48071 0 1391700 -390.48071 -390.48071 0.011428844 0.37926704 -0.081851482 -0.26312902 -390.48071 0 1391800 -390.48071 -390.48071 -0.0022779611 -0.0037346096 -0.0017862243 -0.0013130495 -390.48071 0 1391900 -390.48071 -390.48071 0.00087769446 0.00058549314 0.0010491354 0.00099845481 -390.48071 0 1392000 -390.48071 -390.48071 -1.6950411e-05 -1.3484711e-05 -1.8858829e-05 -1.8507694e-05 -390.48071 0 1392100 -390.48071 -390.48071 -1.3556357e-07 -1.561871e-07 -1.5209e-07 -9.84136e-08 -390.48071 0 1392200 -390.48071 -390.48071 5.2415358e-09 -3.2349729e-08 1.844563e-08 2.9628707e-08 -390.48071 0 1392232 -390.48071 -390.48071 -3.7578711e-10 1.0844771e-09 1.3023249e-09 -3.5141634e-09 -390.48071 0 Loop time of 0.891295 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.480693045 -390.480706267 -390.480706267 Force two-norm initial, final = 0.104842 5.64463e-12 Force max component initial, final = 0.094233 4.17962e-12 Final line search alpha, max atom move = 1 4.17962e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78629 | 0.78629 | 0.78629 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023819 | 0.023819 | 0.023819 | 0.0 | 2.67 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.11 Other | | 0.08 | | | 8.98 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392232 -390.46829 -390.46829 -22.652835 -5.7965763 -96.884396 34.722466 -390.46829 0 1392300 -390.46834 -390.46834 -0.61190792 -0.25533359 -0.9130578 -0.66733237 -390.46834 0 1392400 -390.46834 -390.46834 -0.33529538 0.012080236 0.0056042878 -1.0235707 -390.46834 0 1392500 -390.46834 -390.46834 -0.12699923 -0.21983531 -0.15988351 -0.001278849 -390.46834 0 1392600 -390.46834 -390.46834 0.00031891014 -0.0028194509 -0.0020729776 0.0058491589 -390.46834 0 1392700 -390.46834 -390.46834 -0.0033184085 -0.006556507 -0.0063200865 0.002921368 -390.46834 0 1392777 -390.46834 -390.46834 0.00049783426 0.00067020306 0.00047890721 0.00034439253 -390.46834 0 Loop time of 0.517105 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468288778 -390.468342238 -390.468342238 Force two-norm initial, final = 0.124868 1.16276e-06 Force max component initial, final = 0.115229 7.97069e-07 Final line search alpha, max atom move = 1 7.97069e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45489 | 0.45489 | 0.45489 | 0.0 | 87.97 Neigh | 0.002862 | 0.002862 | 0.002862 | 0.0 | 0.55 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 2.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04484 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1392777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392777 -390.44187 -390.44187 29.200728 17.810389 -87.430376 157.22217 -390.44187 0 1392800 -390.44231 -390.44231 -24.526181 -4.2257062 -50.045559 -19.307277 -390.44231 0 1392900 -390.44235 -390.44235 -2.3033183 -7.5462473 2.2154524 -1.57916 -390.44235 0 1393000 -390.44235 -390.44235 0.066389736 0.032120263 0.07594017 0.091108775 -390.44235 0 1393100 -390.44235 -390.44235 0.090596221 -0.03452467 0.1592093 0.14710403 -390.44235 0 1393200 -390.44235 -390.44235 -0.032907426 -0.06979874 -0.022639118 -0.0062844203 -390.44235 0 1393300 -390.44235 -390.44235 -0.0020361777 -0.0021195173 -0.0011807295 -0.0028082864 -390.44235 0 1393391 -390.44235 -390.44235 0.0021559264 0.0034094265 0.0014110816 0.0016472713 -390.44235 0 Loop time of 0.621876 on 1 procs for 614 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441870411 -390.442352389 -390.442352389 Force two-norm initial, final = 0.226609 5.60766e-06 Force max component initial, final = 0.186988 4.05512e-06 Final line search alpha, max atom move = 1 4.05512e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53327 | 0.53327 | 0.53327 | 0.0 | 85.75 Neigh | 0.016804 | 0.016804 | 0.016804 | 0.0 | 2.70 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 2.74 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.05387 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1393391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393391 -390.40261 -390.40261 78.944105 -0.72910509 -63.099286 300.66071 -390.40261 0 1393400 -390.40383 -390.40383 -332.58794 -337.54149 -273.07874 -387.14359 -390.40383 0 1393500 -390.40415 -390.40415 -0.54624612 0.5732972 -1.8708204 -0.34121517 -390.40415 0 1393600 -390.40415 -390.40415 -1.3617801 -1.4866002 -2.5431092 -0.055631027 -390.40415 0 1393700 -390.40415 -390.40415 -1.170348 -2.4032882 -0.79793544 -0.30982041 -390.40415 0 1393800 -390.40415 -390.40415 0.24921159 0.16045522 0.46830797 0.11887158 -390.40415 0 1393900 -390.40415 -390.40415 0.035662503 -0.028568065 0.067821047 0.067734528 -390.40415 0 1394000 -390.40415 -390.40415 0.0069046536 0.004470899 0.0058358722 0.01040719 -390.40415 0 1394100 -390.40415 -390.40415 -0.056366737 -0.059357315 -0.044113338 -0.065629558 -390.40415 0 1394200 -390.40415 -390.40415 0.00025577878 0.00023787601 0.00023981569 0.00028964464 -390.40415 0 1394300 -390.40415 -390.40415 2.1361276e-08 1.7715348e-07 4.8376008e-07 -5.9682974e-07 -390.40415 0 1394400 -390.40415 -390.40415 3.8306457e-08 1.1789657e-08 3.9492526e-08 6.3637188e-08 -390.40415 0 1394401 -390.40415 -390.40415 -4.0937617e-08 -2.7328796e-07 3.5389891e-07 -2.0342381e-07 -390.40415 0 Loop time of 1.00244 on 1 procs for 1010 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.402605023 -390.404152762 -390.404152762 Force two-norm initial, final = 0.387176 5.86351e-10 Force max component initial, final = 0.357604 4.21021e-10 Final line search alpha, max atom move = 1 4.21021e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86015 | 0.86015 | 0.86015 | 0.0 | 85.81 Neigh | 0.02456 | 0.02456 | 0.02456 | 0.0 | 2.45 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 2.80 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.03 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.10 Other | | 0.08832 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 59 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 : 1394401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394401 -390.35479 -390.35479 152.98778 -5.6224596 -15.785703 480.3715 -390.35479 0 1394500 -390.35859 -390.35859 -3.0442592 -2.167007 -2.6761972 -4.2895734 -390.35859 0 1394600 -390.35861 -390.35861 0.3879304 0.30788277 0.47773951 0.37816891 -390.35861 0 1394700 -390.35861 -390.35861 0.24752279 0.25635083 0.1450157 0.34120183 -390.35861 0 1394800 -390.35861 -390.35861 -0.098366375 -0.017819563 -0.20812706 -0.069152499 -390.35861 0 1394900 -390.35861 -390.35861 -0.0045890957 0.0052585616 -0.0079930157 -0.011032833 -390.35861 0 1394965 -390.35861 -390.35861 0.00042698066 0.00075122153 0.0014405528 -0.00091083235 -390.35861 0 Loop time of 0.587809 on 1 procs for 564 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354786351 -390.358608003 -390.358608003 Force two-norm initial, final = 0.603925 3.42704e-06 Force max component initial, final = 0.571433 1.71414e-06 Final line search alpha, max atom move = 1 1.71414e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48619 | 0.48619 | 0.48619 | 0.0 | 82.71 Neigh | 0.033235 | 0.033235 | 0.033235 | 0.0 | 5.65 Comm | 0.017385 | 0.017385 | 0.017385 | 0.0 | 2.96 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.11 Other | | 0.05027 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 1394965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394965 -390.30767 -390.30767 261.82024 67.02052 52.16551 666.27468 -390.30767 0 1395000 -390.31501 -390.31501 4.4122752 9.9282154 0.65580793 2.6528023 -390.31501 0 1395100 -390.31548 -390.31548 -6.0170569 -9.7143688 -12.997501 4.6606988 -390.31548 0 1395200 -390.31549 -390.31549 0.27818316 0.1281614 0.30542198 0.40096612 -390.31549 0 1395300 -390.31549 -390.31549 0.19249179 0.32990815 0.35293122 -0.105364 -390.31549 0 1395400 -390.31549 -390.31549 0.059595188 0.11380064 0.07162922 -0.0066442945 -390.31549 0 1395500 -390.31549 -390.31549 0.0063903119 0.043755337 -0.00046984784 -0.024114554 -390.31549 0 1395600 -390.31549 -390.31549 0.0063707568 0.0051712041 0.0078538213 0.0060872449 -390.31549 0 1395604 -390.31549 -390.31549 0.00061887714 0.00072511298 0.0028936434 -0.001762125 -390.31549 0 Loop time of 0.684388 on 1 procs for 639 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307665093 -390.315486518 -390.315486518 Force two-norm initial, final = 0.840771 7.83529e-06 Force max component initial, final = 0.7928 3.44478e-06 Final line search alpha, max atom move = 1 3.44478e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5659 | 0.5659 | 0.5659 | 0.0 | 82.69 Neigh | 0.038056 | 0.038056 | 0.038056 | 0.0 | 5.56 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 2.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.05938 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 86 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 : 1395604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395604 -390.27601 -390.27601 304.18765 179.26177 83.118124 650.18306 -390.27601 0 1395700 -390.28304 -390.28304 29.761822 11.703531 46.133912 31.448023 -390.28304 0 1395800 -390.28308 -390.28308 -0.69964514 2.0141167 -6.7497962 2.6367441 -390.28308 0 1395900 -390.28308 -390.28308 1.1750815 1.6549653 1.8084028 0.061876266 -390.28308 0 1396000 -390.28308 -390.28308 -0.073710936 -0.24982476 -0.0090399492 0.037731901 -390.28308 0 1396100 -390.28308 -390.28308 -0.083544403 -0.095501154 -0.085397488 -0.069734567 -390.28308 0 1396146 -390.28308 -390.28308 0.025145824 0.049336386 0.032778811 -0.006677724 -390.28308 0 Loop time of 0.57221 on 1 procs for 542 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 = -390.276010906 -390.283081025 -390.283081025 Force two-norm initial, final = 0.849275 7.71503e-05 Force max component initial, final = 0.774069 5.87687e-05 Final line search alpha, max atom move = 1 5.87687e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46518 | 0.46518 | 0.46518 | 0.0 | 81.30 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 7.05 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.10 Other | | 0.04882 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 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 : 1396146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396146 -390.30462 -390.30462 -122.72153 -14.000491 -89.377158 -264.78695 -390.30462 0 1396200 -390.30538 -390.30538 -13.479569 -4.54497 -4.1585729 -31.735165 -390.30538 0 1396300 -390.30542 -390.30542 -0.40293799 -0.20888467 -0.76778098 -0.23214832 -390.30542 0 1396400 -390.30542 -390.30542 -0.21968859 -0.38739548 -0.18855292 -0.083117371 -390.30542 0 1396500 -390.30542 -390.30542 0.1938119 0.18794406 0.20119315 0.19229848 -390.30542 0 1396600 -390.30542 -390.30542 -0.13909887 -0.1825102 -0.34168407 0.10689765 -390.30542 0 1396700 -390.30542 -390.30542 -0.090664198 0.026719991 -0.10456172 -0.19415086 -390.30542 0 1396800 -390.30542 -390.30542 -0.065796631 -0.038207043 -0.050454721 -0.10872813 -390.30542 0 1396900 -390.30542 -390.30542 -0.0020778136 -0.011057899 0.01595757 -0.011133111 -390.30542 0 1397000 -390.30542 -390.30542 0.0065169386 0.0038508936 0.010543086 0.0051568361 -390.30542 0 1397100 -390.30542 -390.30542 0.00010642547 0.0001098976 7.5519176e-05 0.00013385964 -390.30542 0 1397200 -390.30542 -390.30542 3.4276444e-06 5.7511462e-06 -2.1678181e-06 6.6996051e-06 -390.30542 0 1397300 -390.30542 -390.30542 -1.1583208e-09 -2.6458152e-09 -4.2736528e-09 3.4445058e-09 -390.30542 0 1397400 -390.30542 -390.30542 -1.0206726e-08 -1.5396891e-08 -1.6951313e-08 1.728026e-09 -390.30542 0 1397500 -390.30542 -390.30542 1.6498935e-09 7.8718328e-10 -7.4271568e-09 1.1589654e-08 -390.30542 0 1397600 -390.30542 -390.30542 4.742771e-09 4.5448551e-09 7.8426803e-09 1.8407775e-09 -390.30542 0 1397639 -390.30542 -390.30542 2.0142083e-10 1.1142345e-10 -3.2111763e-10 8.1395668e-10 -390.30542 0 Loop time of 1.46695 on 1 procs for 1493 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 = -390.304616308 -390.305422408 -390.305422408 Force two-norm initial, final = 0.340802 1.52963e-12 Force max component initial, final = 0.315404 9.69557e-13 Final line search alpha, max atom move = 1 9.69557e-13 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 86.29 Neigh | 0.026135 | 0.026135 | 0.026135 | 0.0 | 1.78 Comm | 0.041002 | 0.041002 | 0.041002 | 0.0 | 2.80 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.11 Other | | 0.1321 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 55 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 : 1397639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397639 -390.27295 -390.27295 238.17002 142.67552 81.015228 490.81931 -390.27295 0 1397700 -390.27663 -390.27663 -10.695104 -5.6601481 -39.720869 13.295706 -390.27663 0 1397800 -390.27671 -390.27671 0.019073779 -0.3169038 0.36970723 0.0044179095 -390.27671 0 1397900 -390.27671 -390.27671 0.47861087 0.52352944 -0.23092897 1.1432321 -390.27671 0 1398000 -390.27671 -390.27671 -0.4510995 0.012539995 -0.091943812 -1.2738947 -390.27671 0 1398100 -390.27671 -390.27671 -0.024054634 -0.061919381 0.010895562 -0.021140083 -390.27671 0 1398200 -390.27671 -390.27671 -0.017906667 -0.034382522 -0.024381507 0.0050440282 -390.27671 0 1398300 -390.27671 -390.27671 -0.0027059889 -0.0077101539 -0.0035029171 0.0030951044 -390.27671 0 1398400 -390.27671 -390.27671 5.1772275e-06 -1.7123743e-05 2.4625888e-05 8.0295372e-06 -390.27671 0 1398500 -390.27671 -390.27671 2.8640624e-09 -2.6754041e-11 -1.7883716e-09 1.0407313e-08 -390.27671 0 1398600 -390.27671 -390.27671 -7.8007164e-09 -3.199267e-09 -7.2900817e-09 -1.2912801e-08 -390.27671 0 1398612 -390.27671 -390.27671 4.6592435e-09 3.0196457e-09 1.0811515e-08 1.4656988e-10 -390.27671 0 Loop time of 0.951122 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272949751 -390.276706261 -390.276706261 Force two-norm initial, final = 0.64696 1.44888e-11 Force max component initial, final = 0.584521 1.28793e-11 Final line search alpha, max atom move = 1 1.28793e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81974 | 0.81974 | 0.81974 | 0.0 | 86.19 Neigh | 0.018884 | 0.018884 | 0.018884 | 0.0 | 1.99 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 2.77 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.12 Other | | 0.08483 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 40 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 : 1398612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398612 -390.24165 -390.24165 183.55943 82.068887 73.426039 395.18336 -390.24165 0 1398700 -390.24396 -390.24396 9.5465748 4.3856726 10.063296 14.190756 -390.24396 0 1398800 -390.24398 -390.24398 -0.026913179 0.034553584 -0.059114839 -0.056178282 -390.24398 0 1398900 -390.24398 -390.24398 0.096675836 0.49942277 0.37811711 -0.58751238 -390.24398 0 1399000 -390.24398 -390.24398 0.05524945 0.15119799 -0.066428938 0.080979303 -390.24398 0 1399100 -390.24398 -390.24398 -0.0006668797 0.00086168235 -0.00049999629 -0.0023623252 -390.24398 0 1399200 -390.24398 -390.24398 -0.00036825642 -0.0010877898 0.0016780749 -0.0016950544 -390.24398 0 1399300 -390.24398 -390.24398 -0.0056366325 -0.0054735706 -0.0041055138 -0.0073308131 -390.24398 0 1399400 -390.24398 -390.24398 3.0291782e-05 2.0456609e-05 6.7369197e-05 3.0495416e-06 -390.24398 0 1399500 -390.24398 -390.24398 -3.5541314e-08 -5.4643859e-08 -5.3013197e-08 1.0331133e-09 -390.24398 0 1399600 -390.24398 -390.24398 -1.6595176e-09 -2.055658e-08 1.183879e-08 3.7392372e-09 -390.24398 0 1399664 -390.24398 -390.24398 -6.1543907e-09 -7.9131341e-09 -7.6166843e-09 -2.9333538e-09 -390.24398 0 Loop time of 1.08487 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241651295 -390.243976898 -390.243976898 Force two-norm initial, final = 0.512455 1.3829e-11 Force max component initial, final = 0.470795 9.43e-12 Final line search alpha, max atom move = 1 9.43e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92479 | 0.92479 | 0.92479 | 0.0 | 85.24 Neigh | 0.032263 | 0.032263 | 0.032263 | 0.0 | 2.97 Comm | 0.030288 | 0.030288 | 0.030288 | 0.0 | 2.79 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.11 Other | | 0.09618 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 70 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 : 1399664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399664 -390.20549 -390.20549 181.42276 66.731359 71.96568 405.57123 -390.20549 0 1399700 -390.2076 -390.2076 -17.79565 23.554762 -22.047871 -54.893842 -390.2076 0 1399800 -390.2077 -390.2077 -1.7006917 -2.9671567 -1.0870319 -1.0478865 -390.2077 0 1399900 -390.2077 -390.2077 -0.43609995 -0.39972616 -0.98295713 0.074383433 -390.2077 0 1400000 -390.2077 -390.2077 -0.85947689 -1.3147697 -1.3670438 0.10338281 -390.2077 0 1400100 -390.2077 -390.2077 -0.45988328 -1.0243375 -0.37198042 0.016668133 -390.2077 0 1400200 -390.2077 -390.2077 -0.12794963 -0.25831893 -0.076640322 -0.048889622 -390.2077 0 1400300 -390.2077 -390.2077 -0.089699009 -0.16415469 0.028759027 -0.13370136 -390.2077 0 1400400 -390.2077 -390.2077 0.0018092991 -0.00026119544 0.0095473681 -0.0038582754 -390.2077 0 1400500 -390.2077 -390.2077 -0.00052022958 -0.0007112303 -0.0012743567 0.00042489828 -390.2077 0 1400553 -390.2077 -390.2077 -0.0013333936 -0.00037035822 -0.001358646 -0.0022711765 -390.2077 0 Loop time of 0.914929 on 1 procs for 889 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 = -390.205490473 -390.207700387 -390.207700387 Force two-norm initial, final = 0.517287 3.42273e-06 Force max component initial, final = 0.483302 2.70652e-06 Final line search alpha, max atom move = 1 2.70652e-06 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77719 | 0.77719 | 0.77719 | 0.0 | 84.95 Neigh | 0.031146 | 0.031146 | 0.031146 | 0.0 | 3.40 Comm | 0.025712 | 0.025712 | 0.025712 | 0.0 | 2.81 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.11 Other | | 0.07968 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 66 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 : 1400553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400553 -390.16999 -390.16999 195.81773 94.887115 67.427062 425.139 -390.16999 0 1400600 -390.17218 -390.17218 -8.3712246 -12.744497 1.1913278 -13.560505 -390.17218 0 1400700 -390.17229 -390.17229 -0.0021145016 0.37605187 0.55192664 -0.93432202 -390.17229 0 1400800 -390.17229 -390.17229 0.10876602 -0.42114552 -0.089886695 0.83733029 -390.17229 0 1400900 -390.17229 -390.17229 0.23705602 0.22079521 -0.098120173 0.58849303 -390.17229 0 1401000 -390.17229 -390.17229 0.036218801 0.041356586 0.015696111 0.051603707 -390.17229 0 1401100 -390.17229 -390.17229 0.0021832749 -0.0085002969 0.0034996338 0.011550488 -390.17229 0 1401200 -390.17229 -390.17229 0.0065754274 0.00038580714 0.011227155 0.0081133206 -390.17229 0 1401300 -390.17229 -390.17229 -0.00030099832 9.0694106e-05 -0.00032230642 -0.00067138263 -390.17229 0 1401400 -390.17229 -390.17229 -4.3312429e-07 -7.1220369e-06 5.0580065e-07 5.3168634e-06 -390.17229 0 1401500 -390.17229 -390.17229 2.2654474e-08 3.3985573e-07 -7.3959353e-08 -1.9793295e-07 -390.17229 0 1401600 -390.17229 -390.17229 7.3427291e-09 2.0931253e-09 1.2148968e-08 7.7860934e-09 -390.17229 0 1401655 -390.17229 -390.17229 -3.5477384e-10 -1.2376335e-09 5.6152284e-10 -3.8821091e-10 -390.17229 0 Loop time of 1.1174 on 1 procs for 1102 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.169988692 -390.172286319 -390.172286319 Force two-norm initial, final = 0.542497 2.22397e-12 Force max component initial, final = 0.506765 1.47569e-12 Final line search alpha, max atom move = 1 1.47569e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94768 | 0.94768 | 0.94768 | 0.0 | 84.81 Neigh | 0.040527 | 0.040527 | 0.040527 | 0.0 | 3.63 Comm | 0.031493 | 0.031493 | 0.031493 | 0.0 | 2.82 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.11 Other | | 0.09625 | | | 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: 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 = 80 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 : 1401655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401655 -390.1405 -390.1405 197.4079 132.63699 53.916153 405.67055 -390.1405 0 1401700 -390.1425 -390.1425 9.0418752 3.708221 11.490081 11.927323 -390.1425 0 1401800 -390.14261 -390.14261 0.68911539 2.6865615 0.0203111 -0.63952644 -390.14261 0 1401900 -390.14261 -390.14261 0.17648586 0.30207974 0.060589625 0.16678823 -390.14261 0 1402000 -390.14261 -390.14261 0.17288556 -0.16324216 0.54440146 0.13749736 -390.14261 0 1402100 -390.14261 -390.14261 -0.053431721 0.070209326 -0.14900585 -0.081498634 -390.14261 0 1402200 -390.14261 -390.14261 -0.012445071 -0.0014769641 -0.014384779 -0.021473471 -390.14261 0 1402300 -390.14261 -390.14261 -0.016940027 -0.00045834931 -0.019935992 -0.03042574 -390.14261 0 1402400 -390.14261 -390.14261 0.00048377371 0.00035345834 0.00045479932 0.00064306348 -390.14261 0 1402500 -390.14261 -390.14261 6.1254656e-05 5.7972344e-05 5.8117479e-05 6.7674146e-05 -390.14261 0 1402600 -390.14261 -390.14261 3.2063567e-07 3.0032865e-07 3.6156421e-07 3.0001416e-07 -390.14261 0 1402700 -390.14261 -390.14261 4.2278774e-08 8.8705124e-08 8.0355167e-08 -4.2223969e-08 -390.14261 0 1402800 -390.14261 -390.14261 -1.4444649e-09 -1.5324911e-09 -1.4355059e-09 -1.3653978e-09 -390.14261 0 1402810 -390.14261 -390.14261 -6.9397244e-10 -7.5344706e-10 -4.5099708e-10 -8.7747318e-10 -390.14261 0 Loop time of 1.14692 on 1 procs for 1155 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.140503296 -390.142609597 -390.142609597 Force two-norm initial, final = 0.526493 4.31771e-12 Force max component initial, final = 0.483719 1.10923e-12 Final line search alpha, max atom move = 1 1.10923e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98087 | 0.98087 | 0.98087 | 0.0 | 85.52 Neigh | 0.029936 | 0.029936 | 0.029936 | 0.0 | 2.61 Comm | 0.03281 | 0.03281 | 0.03281 | 0.0 | 2.86 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.11 Other | | 0.1018 | | | 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: 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 = 62 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 : 1402810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402810 -390.12077 -390.12077 178.60736 156.53188 34.240752 345.04945 -390.12077 0 1402900 -390.12224 -390.12224 -7.2406566 -16.492544 1.0200515 -6.2494769 -390.12224 0 1403000 -390.12227 -390.12227 -0.75872265 -0.96320379 -0.7932794 -0.51968475 -390.12227 0 1403100 -390.12227 -390.12227 -1.1772747 -0.93128292 -1.6547615 -0.94577969 -390.12227 0 1403200 -390.12227 -390.12227 0.037155152 -0.023591353 0.067497241 0.067559569 -390.12227 0 1403300 -390.12227 -390.12227 0.054416717 0.099221878 0.0096919898 0.054336283 -390.12227 0 1403400 -390.12227 -390.12227 0.012325301 0.034409339 -0.0059225407 0.0084891031 -390.12227 0 1403500 -390.12227 -390.12227 0.00023793907 0.00044352482 2.3882664e-05 0.00024640973 -390.12227 0 1403600 -390.12227 -390.12227 -1.0549784e-07 1.2428781e-06 -1.7362969e-06 1.769252e-07 -390.12227 0 1403700 -390.12227 -390.12227 -6.2973695e-09 -1.1086511e-08 4.2381381e-09 -1.2043736e-08 -390.12227 0 1403800 -390.12227 -390.12227 3.6405474e-08 1.8871665e-08 4.226347e-08 4.8081288e-08 -390.12227 0 1403814 -390.12227 -390.12227 2.139555e-09 4.063612e-09 -7.7146833e-10 3.1265214e-09 -390.12227 0 Loop time of 0.996625 on 1 procs for 1004 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.120774356 -390.122270815 -390.122270815 Force two-norm initial, final = 0.462629 8.78728e-12 Force max component initial, final = 0.411586 4.84807e-12 Final line search alpha, max atom move = 1 4.84807e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85629 | 0.85629 | 0.85629 | 0.0 | 85.92 Neigh | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.16 Comm | 0.02781 | 0.02781 | 0.02781 | 0.0 | 2.79 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.11 Other | | 0.08967 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1403814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403814 -390.11186 -390.11186 116.99077 123.92381 7.2200347 219.82847 -390.11186 0 1403900 -390.11239 -390.11239 8.3942164 14.397831 -0.40051343 11.185331 -390.11239 0 1404000 -390.11239 -390.11239 0.8017233 1.3592985 0.24290955 0.80296189 -390.11239 0 1404100 -390.11239 -390.11239 0.0013102387 0.20604104 0.22856903 -0.43067935 -390.11239 0 1404200 -390.11239 -390.11239 0.002851307 0.0049788775 0.004563169 -0.00098812544 -390.11239 0 1404300 -390.11239 -390.11239 0.00012976546 -0.00022408557 0.00028496033 0.00032842163 -390.11239 0 1404400 -390.11239 -390.11239 -3.4533182e-06 -4.1354192e-06 -4.5078904e-06 -1.716645e-06 -390.11239 0 1404500 -390.11239 -390.11239 -9.5850965e-09 -3.6635732e-07 -1.5639349e-09 3.3916597e-07 -390.11239 0 1404600 -390.11239 -390.11239 3.0387898e-09 1.6083468e-09 1.5218437e-09 5.9861789e-09 -390.11239 0 1404649 -390.11239 -390.11239 -4.205242e-09 -7.3968863e-09 4.2316447e-09 -9.4504843e-09 -390.11239 0 Loop time of 0.820189 on 1 procs for 835 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.111855499 -390.112394268 -390.112394268 Force two-norm initial, final = 0.30502 1.56223e-11 Force max component initial, final = 0.262311 1.12773e-11 Final line search alpha, max atom move = 1 1.12773e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7067 | 0.7067 | 0.7067 | 0.0 | 86.16 Neigh | 0.01559 | 0.01559 | 0.01559 | 0.0 | 1.90 Comm | 0.023077 | 0.023077 | 0.023077 | 0.0 | 2.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.11 Other | | 0.07378 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1404649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404649 -390.11205 -390.11205 21.68831 34.7125 -23.517269 53.869698 -390.11205 0 1404700 -390.11206 -390.11206 2.8482702 1.3554015 3.0443535 4.1450555 -390.11206 0 1404800 -390.11206 -390.11206 0.553933 0.68255092 1.1488585 -0.1696104 -390.11206 0 1404900 -390.11206 -390.11206 0.58473886 0.0066111847 1.2955164 0.45208905 -390.11206 0 1405000 -390.11206 -390.11206 0.33430645 0.26792875 0.44462271 0.2903679 -390.11206 0 1405100 -390.11206 -390.11206 0.00051959907 -0.0030837273 -0.0082481836 0.012890708 -390.11206 0 1405200 -390.11206 -390.11206 -0.0013073172 -0.0012971188 -0.0015295593 -0.0010952735 -390.11206 0 1405278 -390.11206 -390.11206 0.00016915997 0.00017201343 0.00018072296 0.00015474351 -390.11206 0 Loop time of 0.638827 on 1 procs for 629 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 = -390.112049894 -390.112063776 -390.112063776 Force two-norm initial, final = 0.0818573 3.51598e-07 Force max component initial, final = 0.0642952 2.15718e-07 Final line search alpha, max atom move = 1 2.15718e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55875 | 0.55875 | 0.55875 | 0.0 | 87.47 Neigh | 0.0053334 | 0.0053334 | 0.0053334 | 0.0 | 0.83 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 2.77 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.11 Other | | 0.05618 | | | 8.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1405278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405278 -390.12045 -390.12045 -64.099386 -48.512848 -45.115836 -98.669474 -390.12045 0 1405300 -390.12078 -390.12078 -8.5647432 -9.1024835 0.55537736 -17.147123 -390.12078 0 1405400 -390.12082 -390.12082 0.056130748 0.38853554 -0.17210235 -0.048040946 -390.12082 0 1405500 -390.12082 -390.12082 -0.00082741036 -0.19654728 0.30135457 -0.10728953 -390.12082 0 1405600 -390.12082 -390.12082 -0.00087975136 -0.0010039605 0.00088160429 -0.0025168979 -390.12082 0 1405700 -390.12082 -390.12082 -4.6825622e-06 -8.2543711e-06 -2.3028844e-05 1.7235528e-05 -390.12082 0 1405800 -390.12082 -390.12082 -2.7048276e-08 -3.8913313e-07 1.6783048e-08 2.9120525e-07 -390.12082 0 1405895 -390.12082 -390.12082 -3.4191423e-09 -3.2351203e-09 -2.5676429e-09 -4.4546636e-09 -390.12082 0 Loop time of 0.666366 on 1 procs for 617 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.120453456 -390.1208161 -390.1208161 Force two-norm initial, final = 0.150625 8.92136e-12 Force max component initial, final = 0.117769 5.31657e-12 Final line search alpha, max atom move = 1 5.31657e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 85.77 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 2.44 Comm | 0.01851 | 0.01851 | 0.01851 | 0.0 | 2.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.11 Other | | 0.05918 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1405895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405895 -390.1375 -390.1375 -120.15648 -88.678082 -53.534898 -218.25646 -390.1375 0 1405900 -390.13818 -390.13818 -47.450218 -31.867914 -243.68721 133.20447 -390.13818 0 1406000 -390.13865 -390.13865 -2.920368 -3.7819638 -5.4799801 0.5008399 -390.13865 0 1406100 -390.13866 -390.13866 -0.061849573 0.52201868 -0.6952364 -0.012330993 -390.13866 0 1406200 -390.13866 -390.13866 0.17024676 -0.042126513 0.25054416 0.30232264 -390.13866 0 1406300 -390.13866 -390.13866 0.0051185755 -0.0061670891 0.0093905131 0.012132303 -390.13866 0 1406400 -390.13866 -390.13866 -0.036365617 -0.051707252 -0.023353084 -0.034036516 -390.13866 0 1406465 -390.13866 -390.13866 0.00095619701 -0.0017668327 0.0035963379 0.0010390859 -390.13866 0 Loop time of 0.607952 on 1 procs for 570 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 = -390.137495896 -390.138655574 -390.138655574 Force two-norm initial, final = 0.301378 7.07797e-06 Force max component initial, final = 0.260463 4.29062e-06 Final line search alpha, max atom move = 1 4.29062e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51515 | 0.51515 | 0.51515 | 0.0 | 84.74 Neigh | 0.023071 | 0.023071 | 0.023071 | 0.0 | 3.79 Comm | 0.017804 | 0.017804 | 0.017804 | 0.0 | 2.93 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05116 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1406465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406465 -390.16283 -390.16283 -149.35564 -91.398396 -56.477258 -300.19128 -390.16283 0 1406500 -390.16456 -390.16456 6.5468357 7.3762669 6.8762184 5.3880219 -390.16456 0 1406600 -390.16466 -390.16466 0.0088792897 6.3214625 -2.771557 -3.5232677 -390.16466 0 1406700 -390.16467 -390.16467 0.72712983 0.36055298 1.0213012 0.79953531 -390.16467 0 1406800 -390.16467 -390.16467 -0.11934929 0.13911715 -0.36912544 -0.12803957 -390.16467 0 1406900 -390.16467 -390.16467 -0.00034876234 -0.016623433 -0.032572163 0.048149309 -390.16467 0 1407000 -390.16467 -390.16467 -0.0001174063 0.0015285796 0.0045547918 -0.0064355903 -390.16467 0 1407047 -390.16467 -390.16467 -5.794457e-05 -0.0016809036 0.00057442773 0.00093264214 -390.16467 0 Loop time of 0.614171 on 1 procs for 582 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.162834167 -390.164665605 -390.164665605 Force two-norm initial, final = 0.396722 2.47815e-06 Force max component initial, final = 0.358147 2.00493e-06 Final line search alpha, max atom move = 1 2.00493e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51828 | 0.51828 | 0.51828 | 0.0 | 84.39 Neigh | 0.026015 | 0.026015 | 0.026015 | 0.0 | 4.24 Comm | 0.017577 | 0.017577 | 0.017577 | 0.0 | 2.86 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05154 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 51 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 : 1407047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407047 -390.1943 -390.1943 -162.4623 -79.80119 -59.334634 -348.25109 -390.1943 0 1407100 -390.19638 -390.19638 15.110878 25.745454 9.8915319 9.6956483 -390.19638 0 1407200 -390.19645 -390.19645 0.22914916 0.9398888 -1.1971394 0.94469812 -390.19645 0 1407300 -390.19645 -390.19645 1.7693859 1.1937373 3.4105622 0.70385815 -390.19645 0 1407400 -390.19645 -390.19645 0.73240423 0.63177886 3.8013564 -2.2359226 -390.19645 0 1407500 -390.19645 -390.19645 -0.022305705 0.22289306 -0.41805286 0.12824268 -390.19645 0 1407600 -390.19645 -390.19645 0.010913785 -0.036796955 0.17342684 -0.10388853 -390.19645 0 1407700 -390.19645 -390.19645 0.022059152 0.044826836 0.020998675 0.00035194411 -390.19645 0 1407800 -390.19645 -390.19645 -0.00047194384 -0.00069364964 -0.00049281633 -0.00022936554 -390.19645 0 1407884 -390.19645 -390.19645 5.5568788e-06 -0.00015000918 0.00011532197 5.1357844e-05 -390.19645 0 Loop time of 0.902981 on 1 procs for 837 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 = -390.19430234 -390.196452768 -390.196452768 Force two-norm initial, final = 0.44983 2.34831e-07 Force max component initial, final = 0.415355 1.78862e-07 Final line search alpha, max atom move = 1 1.78862e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77032 | 0.77032 | 0.77032 | 0.0 | 85.31 Neigh | 0.028609 | 0.028609 | 0.028609 | 0.0 | 3.17 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 2.87 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.077 | | | 8.53 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1407884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407884 -390.2285 -390.2285 -177.14352 -86.678944 -64.647314 -380.1043 -390.2285 0 1407900 -390.23053 -390.23053 -16.608017 -20.699069 -25.432116 -3.6928661 -390.23053 0 1408000 -390.23082 -390.23082 -1.974487 2.9508789 -2.0017367 -6.8726033 -390.23082 0 1408100 -390.23082 -390.23082 0.23123279 0.28307889 0.067843802 0.34277567 -390.23082 0 1408200 -390.23082 -390.23082 0.03833991 -0.011820761 0.15585646 -0.029015974 -390.23082 0 1408300 -390.23082 -390.23082 0.035301984 0.100112 -0.031719404 0.037513356 -390.23082 0 1408400 -390.23082 -390.23082 -0.0051446937 0.037103149 0.0014960625 -0.054033293 -390.23082 0 1408485 -390.23082 -390.23082 0.0089454338 -0.011692356 0.073139244 -0.034610586 -390.23082 0 Loop time of 0.632736 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.22850369 -390.230822712 -390.230822712 Force two-norm initial, final = 0.489361 0.000129376 Force max component initial, final = 0.453203 8.71782e-05 Final line search alpha, max atom move = 1 8.71782e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53192 | 0.53192 | 0.53192 | 0.0 | 84.07 Neigh | 0.028252 | 0.028252 | 0.028252 | 0.0 | 4.47 Comm | 0.018053 | 0.018053 | 0.018053 | 0.0 | 2.85 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05373 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 1408485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408485 -390.2629 -390.2629 -207.33242 -121.30549 -72.030488 -428.66128 -390.2629 0 1408500 -390.26533 -390.26533 -118.88044 -153.79209 21.521289 -224.37052 -390.26533 0 1408600 -390.26575 -390.26575 -2.5398964 -9.4432567 1.343052 0.48051562 -390.26575 0 1408700 -390.26576 -390.26576 -0.02379145 -0.027396881 -0.10653433 0.062556861 -390.26576 0 1408800 -390.26576 -390.26576 0.23485077 -0.17165192 0.4472024 0.42900183 -390.26576 0 1408900 -390.26576 -390.26576 -0.026034191 0.088585532 -0.18111189 0.01442379 -390.26576 0 1409000 -390.26576 -390.26576 -0.009798014 -0.0040306089 -0.015051062 -0.010312371 -390.26576 0 1409100 -390.26576 -390.26576 -0.0079666525 -0.0043437882 -0.0022270705 -0.017329099 -390.26576 0 1409200 -390.26576 -390.26576 0.0026117734 0.0029255672 0.0023949811 0.002514772 -390.26576 0 1409300 -390.26576 -390.26576 -1.9634675e-05 -2.0877474e-05 -1.2463235e-05 -2.5563317e-05 -390.26576 0 1409400 -390.26576 -390.26576 -1.9042133e-08 -8.2217993e-08 5.625558e-09 1.9466035e-08 -390.26576 0 1409500 -390.26576 -390.26576 -1.1269748e-08 2.9162989e-08 5.9452369e-08 -1.224246e-07 -390.26576 0 1409566 -390.26576 -390.26576 -9.8898862e-09 -8.4372793e-09 -1.4052375e-08 -7.1800043e-09 -390.26576 0 Loop time of 1.15723 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.262898652 -390.26576393 -390.26576393 Force two-norm initial, final = 0.556732 2.38264e-11 Force max component initial, final = 0.510933 1.67431e-11 Final line search alpha, max atom move = 1 1.67431e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97783 | 0.97783 | 0.97783 | 0.0 | 84.50 Neigh | 0.045648 | 0.045648 | 0.045648 | 0.0 | 3.94 Comm | 0.032564 | 0.032564 | 0.032564 | 0.0 | 2.81 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.11 Other | | 0.0997 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 92 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 : 1409566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409566 -390.29935 -390.29935 -269.46807 -171.56829 -82.946652 -553.88926 -390.29935 0 1409600 -390.30436 -390.30436 -21.395212 -34.966215 -8.4290657 -20.790355 -390.30436 0 1409700 -390.30479 -390.30479 -9.7134217 -9.4602719 -13.877909 -5.802084 -390.30479 0 1409800 -390.30481 -390.30481 0.54203456 0.46605245 0.16462819 0.99542305 -390.30481 0 1409900 -390.30481 -390.30481 0.80465558 0.63395469 0.55816303 1.221849 -390.30481 0 1410000 -390.30481 -390.30481 -0.037741498 -0.025050271 -0.027964001 -0.060210222 -390.30481 0 1410100 -390.30481 -390.30481 0.04311418 0.031884859 0.056839151 0.040618531 -390.30481 0 1410200 -390.30481 -390.30481 0.010289118 0.016662712 0.0034272382 0.010777404 -390.30481 0 1410300 -390.30481 -390.30481 0.00026442358 8.1046714e-05 -1.6585714e-05 0.00072880973 -390.30481 0 1410400 -390.30481 -390.30481 9.7328376e-08 -2.0727248e-06 2.6964469e-06 -3.3173698e-07 -390.30481 0 1410500 -390.30481 -390.30481 -5.5678246e-08 -3.9161515e-08 -6.4361388e-08 -6.3511834e-08 -390.30481 0 1410558 -390.30481 -390.30481 -2.0157013e-09 -7.863219e-09 6.5132716e-09 -4.6971564e-09 -390.30481 0 Loop time of 1.04248 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299351149 -390.304813212 -390.304813212 Force two-norm initial, final = 0.721038 1.39325e-11 Force max component initial, final = 0.659941 9.36396e-12 Final line search alpha, max atom move = 1 9.36396e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88469 | 0.88469 | 0.88469 | 0.0 | 84.86 Neigh | 0.038517 | 0.038517 | 0.038517 | 0.0 | 3.69 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 2.79 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.10 Other | | 0.08893 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 82 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 : 1410558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410558 -390.35091 -390.35091 -356.99999 -197.16093 -93.17478 -780.66424 -390.35091 0 1410600 -390.36118 -390.36118 -10.697755 -23.703142 -1.1615636 -7.2285608 -390.36118 0 1410700 -390.3619 -390.3619 6.4271562 9.198017 13.7608 -3.6773481 -390.3619 0 1410800 -390.36192 -390.36192 0.92000882 -0.010848013 1.2023934 1.568481 -390.36192 0 1410900 -390.36193 -390.36193 1.2984983 0.58722882 2.6236676 0.68459842 -390.36193 0 1411000 -390.36193 -390.36193 -0.74645577 -0.62712852 -1.49058 -0.12165881 -390.36193 0 1411100 -390.36193 -390.36193 -0.37566876 -0.066859475 -0.46953946 -0.59060735 -390.36193 0 1411200 -390.36193 -390.36193 -0.29435764 0.065463445 -0.2603143 -0.68822206 -390.36193 0 1411300 -390.36193 -390.36193 0.0062809858 -0.0035770569 -0.021964554 0.044384568 -390.36193 0 1411400 -390.36193 -390.36193 0.039115796 0.021517925 0.035912751 0.059916712 -390.36193 0 1411500 -390.36193 -390.36193 -0.014608255 -0.020589016 -0.010691745 -0.012544005 -390.36193 0 1411600 -390.36193 -390.36193 -0.006925758 -0.0033672705 -0.002390141 -0.015019862 -390.36193 0 1411700 -390.36193 -390.36193 -0.0019169559 -0.0043927194 3.3870425e-05 -0.0013920188 -390.36193 0 1411800 -390.36193 -390.36193 -3.0345215e-05 0.00011028678 -0.00017027734 -3.1045081e-05 -390.36193 0 1411900 -390.36193 -390.36193 1.6847782e-06 -4.861474e-06 3.5610051e-06 6.3548034e-06 -390.36193 0 1412000 -390.36193 -390.36193 2.678871e-05 2.3948592e-05 2.1574678e-05 3.484286e-05 -390.36193 0 1412100 -390.36193 -390.36193 -1.8849069e-08 -5.8995417e-09 -2.3566109e-08 -2.7081556e-08 -390.36193 0 1412192 -390.36193 -390.36193 6.6161961e-09 5.9441875e-09 6.7304466e-09 7.1739542e-09 -390.36193 0 Loop time of 1.72891 on 1 procs for 1634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350908303 -390.361929643 -390.361929643 Force two-norm initial, final = 0.999151 1.39569e-11 Force max component initial, final = 0.929588 8.54279e-12 Final line search alpha, max atom move = 1 8.54279e-12 Iterations, force evaluations = 1634 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4888 | 1.4888 | 1.4888 | 0.0 | 86.11 Neigh | 0.040373 | 0.040373 | 0.040373 | 0.0 | 2.34 Comm | 0.04715 | 0.04715 | 0.04715 | 0.0 | 2.73 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.02 Modify | 0.0018334 | 0.0018334 | 0.0018334 | 0.0 | 0.11 Other | | 0.1504 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412192 -390.42456 -390.42456 -243.69397 -37.753603 -37.224888 -656.10342 -390.42456 0 1412200 -390.42872 -390.42872 26.872759 38.316082 37.044226 5.2579692 -390.42872 0 1412300 -390.43058 -390.43058 -30.306769 -39.474344 -27.861574 -23.58439 -390.43058 0 1412400 -390.43059 -390.43059 -0.64483283 -0.98520285 -0.4388861 -0.51040953 -390.43059 0 1412500 -390.43059 -390.43059 -0.20613519 -0.13191579 -0.29507913 -0.19141066 -390.43059 0 1412600 -390.43059 -390.43059 -0.0226788 -0.99601891 2.152679 -1.2246965 -390.43059 0 1412700 -390.43059 -390.43059 -0.052528695 -0.042983048 -0.041591947 -0.073011091 -390.43059 0 1412800 -390.43059 -390.43059 -0.006383291 -0.0057499934 -0.0067990799 -0.0066007998 -390.43059 0 1412890 -390.43059 -390.43059 -0.027009137 -0.0035866001 -0.059177818 -0.018262992 -390.43059 0 Loop time of 0.745828 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424557167 -390.430594078 -390.430594078 Force two-norm initial, final = 0.814363 7.51277e-05 Force max component initial, final = 0.780687 7.03828e-05 Final line search alpha, max atom move = 1 7.03828e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62564 | 0.62564 | 0.62564 | 0.0 | 83.89 Neigh | 0.035246 | 0.035246 | 0.035246 | 0.0 | 4.73 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.84 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.10 Other | | 0.06282 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 78 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 : 1412890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412890 -390.492 -390.492 -145.72841 -2.2378011 19.584245 -454.53167 -390.492 0 1412900 -390.49407 -390.49407 267.38719 270.65419 343.05532 188.45205 -390.49407 0 1413000 -390.49462 -390.49462 -1.5684731 -0.69772701 -1.7240928 -2.2835994 -390.49462 0 1413100 -390.49462 -390.49462 -0.15015759 0.074230956 -0.40247422 -0.1222295 -390.49462 0 1413200 -390.49462 -390.49462 -0.54504861 -0.8169744 -0.41317731 -0.40499413 -390.49462 0 1413300 -390.49462 -390.49462 0.033737469 0.22060833 -0.048668469 -0.070727452 -390.49462 0 1413400 -390.49462 -390.49462 0.023192555 0.012052223 0.011361108 0.046164333 -390.49462 0 1413500 -390.49462 -390.49462 0.014488086 0.021065419 0.011571023 0.010827817 -390.49462 0 1413600 -390.49462 -390.49462 -0.00024701469 -0.0049848051 0.012049387 -0.0078056259 -390.49462 0 1413700 -390.49462 -390.49462 -7.9035804e-05 -6.5244582e-05 4.7207189e-06 -0.00017658355 -390.49462 0 1413800 -390.49462 -390.49462 -1.8528704e-06 -1.6805304e-05 1.1425059e-05 -1.7836579e-07 -390.49462 0 1413900 -390.49462 -390.49462 -1.253358e-08 8.6789594e-09 1.6522499e-08 -6.2802198e-08 -390.49462 0 1414000 -390.49462 -390.49462 -1.6091678e-08 -2.015933e-08 -1.3508889e-08 -1.4606814e-08 -390.49462 0 1414100 -390.49462 -390.49462 -1.0186976e-08 -2.2805139e-08 2.431445e-09 -1.0187233e-08 -390.49462 0 1414130 -390.49462 -390.49462 -3.5359751e-09 -3.2360146e-09 -3.7067192e-09 -3.6651914e-09 -390.49462 0 Loop time of 1.23137 on 1 procs for 1240 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491998093 -390.494618151 -390.494618151 Force two-norm initial, final = 0.56349 8.93478e-12 Force max component initial, final = 0.540631 4.40756e-12 Final line search alpha, max atom move = 1 4.40756e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 86.63 Neigh | 0.025045 | 0.025045 | 0.025045 | 0.0 | 2.03 Comm | 0.033374 | 0.033374 | 0.033374 | 0.0 | 2.71 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.11 Other | | 0.1046 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 56 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 : 1414130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414130 -390.5451 -390.5451 -81.934994 -21.236451 58.075311 -282.64384 -390.5451 0 1414200 -390.54607 -390.54607 4.7625658 7.7406431 1.5886116 4.9584427 -390.54607 0 1414300 -390.54609 -390.54609 -1.1482338 1.4102795 -2.167877 -2.687104 -390.54609 0 1414400 -390.54609 -390.54609 -0.14103508 -0.13160635 -0.38806188 0.096562987 -390.54609 0 1414500 -390.54609 -390.54609 0.010218481 0.054006962 -0.023031232 -0.00032028614 -390.54609 0 1414600 -390.54609 -390.54609 0.00123765 0.0023254997 -0.00049565041 0.0018831007 -390.54609 0 1414607 -390.54609 -390.54609 -0.0032738066 -0.0008080634 -0.0058050422 -0.0032083143 -390.54609 0 Loop time of 0.489269 on 1 procs for 477 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545101146 -390.546088559 -390.546088559 Force two-norm initial, final = 0.357494 8.1166e-06 Force max component initial, final = 0.336116 6.90165e-06 Final line search alpha, max atom move = 1 6.90165e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41545 | 0.41545 | 0.41545 | 0.0 | 84.91 Neigh | 0.0203 | 0.0203 | 0.0203 | 0.0 | 4.15 Comm | 0.01337 | 0.01337 | 0.01337 | 0.0 | 2.73 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.03952 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 1414607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414607 -390.58146 -390.58146 -16.281408 -1.2495145 83.025771 -130.62048 -390.58146 0 1414700 -390.58166 -390.58166 -0.82292906 0.45874698 -2.4599447 -0.46758942 -390.58166 0 1414800 -390.58166 -390.58166 -0.099900505 -0.31375324 -0.099721777 0.11377351 -390.58166 0 1414900 -390.58166 -390.58166 -0.012519735 -0.06451014 0.033401158 -0.0064502248 -390.58166 0 1415000 -390.58166 -390.58166 0.018351862 0.023432978 0.018741823 0.012880786 -390.58166 0 1415030 -390.58166 -390.58166 0.0043450375 0.0066833001 0.0030616486 0.0032901637 -390.58166 0 Loop time of 0.462639 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.581463093 -390.581658301 -390.581658301 Force two-norm initial, final = 0.188411 1.10444e-05 Force max component initial, final = 0.155315 7.94663e-06 Final line search alpha, max atom move = 1 7.94663e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39113 | 0.39113 | 0.39113 | 0.0 | 84.54 Neigh | 0.019578 | 0.019578 | 0.019578 | 0.0 | 4.23 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 2.76 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.10 Other | | 0.03862 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 44 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 : 1415030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415030 -390.60069 -390.60069 27.842941 13.921345 87.92538 -18.317903 -390.60069 0 1415100 -390.6007 -390.6007 0.16555246 0.23903014 0.032065347 0.22556188 -390.6007 0 1415200 -390.6007 -390.6007 0.017941893 0.0060803253 0.03482592 0.012919433 -390.6007 0 1415300 -390.6007 -390.6007 0.010357538 0.00022623779 0.017898501 0.012947874 -390.6007 0 1415400 -390.6007 -390.6007 -0.010758977 -0.011790093 -0.023772022 0.0032851855 -390.6007 0 1415500 -390.6007 -390.6007 1.6894503e-05 3.2539594e-05 -9.090739e-06 2.7234654e-05 -390.6007 0 1415600 -390.6007 -390.6007 1.6212169e-05 1.437325e-05 1.8490868e-05 1.5772389e-05 -390.6007 0 1415700 -390.6007 -390.6007 1.9397236e-06 1.9682159e-06 -1.6821803e-06 5.5331351e-06 -390.6007 0 1415800 -390.6007 -390.6007 1.4556839e-07 1.3051711e-07 1.3346105e-07 1.72727e-07 -390.6007 0 1415801 -390.6007 -390.6007 -1.9500383e-09 -5.695007e-07 4.6790488e-07 9.5745705e-08 -390.6007 0 Loop time of 0.770129 on 1 procs for 771 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.600692798 -390.60070243 -390.60070243 Force two-norm initial, final = 0.108294 8.89561e-10 Force max component initial, final = 0.104546 6.77186e-10 Final line search alpha, max atom move = 1 6.77186e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67882 | 0.67882 | 0.67882 | 0.0 | 88.14 Neigh | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.25 Comm | 0.020431 | 0.020431 | 0.020431 | 0.0 | 2.65 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.11 Other | | 0.06792 | | | 8.82 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1415801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415801 -390.60229 -390.60229 32.263736 -29.808219 77.362977 49.236449 -390.60229 0 1415900 -390.6024 -390.6024 -0.39736936 -0.54877241 -0.085737389 -0.5575983 -390.6024 0 1416000 -390.6024 -390.6024 -0.06484611 -0.011217851 -0.13074372 -0.052576755 -390.6024 0 1416100 -390.6024 -390.6024 -0.0014768591 -0.0020161096 -0.0008091628 -0.0016053049 -390.6024 0 1416200 -390.6024 -390.6024 0.00030300952 -0.0011046218 0.00089642358 0.0011172268 -390.6024 0 1416300 -390.6024 -390.6024 8.6909783e-06 4.8119738e-06 9.4351929e-06 1.1825768e-05 -390.6024 0 1416400 -390.6024 -390.6024 6.262236e-08 6.6716008e-08 3.1612544e-08 8.9538527e-08 -390.6024 0 1416493 -390.6024 -390.6024 -1.5324887e-08 -1.3802349e-08 -1.3468337e-08 -1.8703974e-08 -390.6024 0 Loop time of 0.714271 on 1 procs for 692 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.602286844 -390.602404214 -390.602404214 Force two-norm initial, final = 0.120398 3.42425e-11 Force max component initial, final = 0.09199 2.22407e-11 Final line search alpha, max atom move = 1 2.22407e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62718 | 0.62718 | 0.62718 | 0.0 | 87.81 Neigh | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 0.53 Comm | 0.01911 | 0.01911 | 0.01911 | 0.0 | 2.68 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06328 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1416493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416493 -390.58506 -390.58506 54.377514 -37.965279 67.271442 133.82638 -390.58506 0 1416500 -390.58539 -390.58539 -19.575192 -29.333919 -11.698914 -17.692742 -390.58539 0 1416600 -390.5855 -390.5855 -0.2391806 0.23781217 -0.6906377 -0.26471627 -390.5855 0 1416700 -390.5855 -390.5855 -0.14400567 0.17408383 -0.41957368 -0.18652715 -390.5855 0 1416800 -390.5855 -390.5855 -0.23279902 -0.24680311 -0.25379847 -0.19779549 -390.5855 0 1416900 -390.5855 -390.5855 -0.0039500524 -0.0064251926 -0.004230556 -0.0011944086 -390.5855 0 1417000 -390.5855 -390.5855 1.1381366e-06 2.1366195e-05 -8.2845277e-06 -9.6672572e-06 -390.5855 0 1417100 -390.5855 -390.5855 2.071408e-07 2.1035939e-07 2.1129947e-07 1.9976354e-07 -390.5855 0 1417179 -390.5855 -390.5855 -1.0303438e-09 -8.8377776e-09 3.1658337e-10 5.4301629e-09 -390.5855 0 Loop time of 0.693432 on 1 procs for 686 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.585055416 -390.585501603 -390.585501603 Force two-norm initial, final = 0.19542 1.66359e-11 Force max component initial, final = 0.159137 1.05115e-11 Final line search alpha, max atom move = 1 1.05115e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59708 | 0.59708 | 0.59708 | 0.0 | 86.10 Neigh | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.50 Comm | 0.018896 | 0.018896 | 0.018896 | 0.0 | 2.73 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.05929 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 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 : 1417179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417179 -390.55107 -390.55107 113.87504 31.635431 50.63615 259.35355 -390.55107 0 1417200 -390.55227 -390.55227 -30.263945 -17.242361 -34.111306 -39.438169 -390.55227 0 1417300 -390.55241 -390.55241 2.0050378 0.34180898 2.5660386 3.1072659 -390.55241 0 1417400 -390.55242 -390.55242 -0.29604089 -0.14485927 -0.36766993 -0.37559348 -390.55242 0 1417500 -390.55242 -390.55242 0.0061479362 0.003241819 0.0074424363 0.0077595532 -390.55242 0 1417600 -390.55242 -390.55242 -4.3510538e-06 -8.5354909e-06 1.3475995e-05 -1.7993666e-05 -390.55242 0 1417700 -390.55242 -390.55242 -5.3009775e-07 -4.9594158e-07 4.2409032e-07 -1.518442e-06 -390.55242 0 1417800 -390.55242 -390.55242 2.1942808e-08 2.5714825e-08 9.7351011e-09 3.0378498e-08 -390.55242 0 1417900 -390.55242 -390.55242 -6.4398814e-09 -6.2758529e-09 -5.5098465e-09 -7.5339448e-09 -390.55242 0 1418000 -390.55242 -390.55242 -6.6052878e-09 -7.313152e-09 -3.8938962e-09 -8.6088152e-09 -390.55242 0 1418081 -390.55242 -390.55242 -3.9660357e-10 1.2908356e-09 -1.4149568e-09 -1.0656895e-09 -390.55242 0 Loop time of 0.930202 on 1 procs for 902 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 = -390.551070052 -390.552415409 -390.552415409 Force two-norm initial, final = 0.333766 2.882e-12 Force max component initial, final = 0.308432 1.68302e-12 Final line search alpha, max atom move = 1 1.68302e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80006 | 0.80006 | 0.80006 | 0.0 | 86.01 Neigh | 0.022672 | 0.022672 | 0.022672 | 0.0 | 2.44 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 2.80 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.11 Other | | 0.08024 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 48 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 : 1418081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418081 -390.50939 -390.50939 171.09111 84.255612 31.858612 397.15912 -390.50939 0 1418100 -390.51207 -390.51207 64.912838 127.24025 23.015738 44.482528 -390.51207 0 1418200 -390.5126 -390.5126 -3.4208902 -1.5618573 8.2693637 -16.970177 -390.5126 0 1418300 -390.5126 -390.5126 1.3844359 2.7515029 0.61033741 0.79146726 -390.5126 0 1418400 -390.5126 -390.5126 -0.1229798 -0.83253853 0.046450938 0.41714819 -390.5126 0 1418500 -390.5126 -390.5126 -0.016432879 -0.027400706 -0.03493377 0.013035838 -390.5126 0 1418600 -390.5126 -390.5126 -0.0011899221 -0.0025489907 -0.0025584819 0.0015377063 -390.5126 0 1418700 -390.5126 -390.5126 -5.592242e-05 -4.1962591e-05 -3.722147e-05 -8.8583199e-05 -390.5126 0 1418800 -390.5126 -390.5126 -6.6154826e-07 -4.2593367e-07 -4.6723842e-07 -1.0914727e-06 -390.5126 0 1418900 -390.5126 -390.5126 -5.052883e-08 -7.0267112e-08 -2.9343917e-09 -7.8384987e-08 -390.5126 0 1418978 -390.5126 -390.5126 3.4099622e-09 3.6003261e-09 3.3268177e-09 3.3027428e-09 -390.5126 0 Loop time of 0.932397 on 1 procs for 897 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 = -390.509386848 -390.512604593 -390.512604593 Force two-norm initial, final = 0.506552 7.67794e-12 Force max component initial, final = 0.472411 4.28413e-12 Final line search alpha, max atom move = 1 4.28413e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79424 | 0.79424 | 0.79424 | 0.0 | 85.18 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 3.41 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 2.79 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.10 Other | | 0.07923 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1418978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418978 -390.47402 -390.47402 228.48571 157.81377 18.641679 509.00167 -390.47402 0 1419000 -390.4787 -390.4787 13.595232 26.79404 -4.8785643 18.870221 -390.4787 0 1419100 -390.47948 -390.47948 29.35548 26.30867 29.72301 32.034761 -390.47948 0 1419200 -390.47952 -390.47952 -0.1138668 -0.39628116 -0.35556813 0.41024889 -390.47952 0 1419300 -390.47952 -390.47952 -0.14438551 -0.14749242 -0.00048634517 -0.28517776 -390.47952 0 1419400 -390.47952 -390.47952 0.073822526 -0.11264811 -0.50642961 0.8405453 -390.47952 0 1419500 -390.47952 -390.47952 0.017499635 0.087456395 0.060481878 -0.095439368 -390.47952 0 1419600 -390.47952 -390.47952 -0.0017640694 0.01317265 0.010387783 -0.028852641 -390.47952 0 1419700 -390.47952 -390.47952 0.00045567809 -0.0016486211 0.00057025851 0.0024453969 -390.47952 0 1419800 -390.47952 -390.47952 -5.6740946e-07 -1.468045e-06 -1.5972652e-06 1.3630818e-06 -390.47952 0 1419900 -390.47952 -390.47952 -1.3239729e-08 -1.9679383e-08 -1.3254636e-08 -6.7851682e-09 -390.47952 0 1419918 -390.47952 -390.47952 -3.6808113e-09 -6.1827964e-09 -5.3719929e-09 5.1235529e-10 -390.47952 0 Loop time of 0.97745 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474015607 -390.479524041 -390.479524041 Force two-norm initial, final = 0.659407 1.07718e-11 Force max component initial, final = 0.605667 7.3601e-12 Final line search alpha, max atom move = 1 7.3601e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8227 | 0.8227 | 0.8227 | 0.0 | 84.17 Neigh | 0.043704 | 0.043704 | 0.043704 | 0.0 | 4.47 Comm | 0.027718 | 0.027718 | 0.027718 | 0.0 | 2.84 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.11 Other | | 0.08202 | | | 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: 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419918 -390.45271 -390.45271 136.7519 92.713864 -1.5921621 319.13399 -390.45271 0 1420000 -390.45428 -390.45428 10.976939 11.894982 10.407568 10.628265 -390.45428 0 1420100 -390.45431 -390.45431 1.8399949 2.1585601 2.7600822 0.60134239 -390.45431 0 1420200 -390.45431 -390.45431 0.25284864 -0.47771539 0.45541643 0.78084487 -390.45431 0 1420300 -390.45431 -390.45431 -0.047454619 -0.04824678 -0.050020624 -0.044096454 -390.45431 0 1420400 -390.45431 -390.45431 -0.0039089023 -0.0031373808 -0.005215792 -0.003373534 -390.45431 0 1420500 -390.45431 -390.45431 0.00047144929 0.00021701734 6.4602052e-05 0.0011327285 -390.45431 0 1420600 -390.45431 -390.45431 0.0004299677 0.00040354086 0.00016729646 0.00071906577 -390.45431 0 1420671 -390.45431 -390.45431 4.3707964e-05 -9.3342271e-05 0.00021606357 8.4025976e-06 -390.45431 0 Loop time of 0.784436 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452709438 -390.454313853 -390.454313853 Force two-norm initial, final = 0.410043 3.36565e-07 Force max component initial, final = 0.379942 2.57319e-07 Final line search alpha, max atom move = 1 2.57319e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66541 | 0.66541 | 0.66541 | 0.0 | 84.83 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 4.02 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 2.76 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06494 | | | 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: 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 = 66 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 : 1420671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420671 -390.42575 -390.42575 -13.084862 -60.972201 -27.838721 49.556336 -390.42575 0 1420700 -390.42577 -390.42577 -0.4667678 -1.6763847 0.35555675 -0.079475467 -390.42577 0 1420800 -390.42577 -390.42577 0.56917251 1.1250681 -0.11464627 0.69709566 -390.42577 0 1420900 -390.42577 -390.42577 0.38051728 0.44105153 0.0094851605 0.69101516 -390.42577 0 1421000 -390.42577 -390.42577 0.19171203 0.139177 0.50485252 -0.068893443 -390.42577 0 1421100 -390.42577 -390.42577 0.0019327613 -0.0069679531 -0.00047508629 0.013241323 -390.42577 0 1421200 -390.42577 -390.42577 6.8244541e-05 0.00084801012 0.00026326418 -0.00090654068 -390.42577 0 1421300 -390.42577 -390.42577 7.6519251e-05 6.5581763e-05 6.4235345e-05 9.9740645e-05 -390.42577 0 1421400 -390.42577 -390.42577 1.2164183e-07 -2.1958329e-06 1.7888367e-06 7.719217e-07 -390.42577 0 1421500 -390.42577 -390.42577 2.5137456e-10 -1.1147368e-08 -4.5485714e-09 1.6450063e-08 -390.42577 0 1421519 -390.42577 -390.42577 -4.9111897e-08 -3.463508e-09 -6.5547144e-08 -7.8325039e-08 -390.42577 0 Loop time of 0.865845 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425745289 -390.42577239 -390.42577239 Force two-norm initial, final = 0.0999901 1.23402e-10 Force max component initial, final = 0.0726073 9.32631e-11 Final line search alpha, max atom move = 1 9.32631e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75988 | 0.75988 | 0.75988 | 0.0 | 87.76 Neigh | 0.0074105 | 0.0074105 | 0.0074105 | 0.0 | 0.86 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.63 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.11 Other | | 0.07465 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1421519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421519 -390.39308 -390.39308 -65.383 -127.60812 -40.376446 -28.164435 -390.39308 0 1421600 -390.39314 -390.39314 -2.132682 -1.3426731 -2.8553579 -2.2000151 -390.39314 0 1421700 -390.39314 -390.39314 -0.32955793 -0.71809619 0.032407698 -0.3029853 -390.39314 0 1421800 -390.39314 -390.39314 -0.27368757 -0.11430194 -0.45938002 -0.24738075 -390.39314 0 1421900 -390.39314 -390.39314 -0.27083425 -0.088716404 -0.31107288 -0.41271346 -390.39314 0 1422000 -390.39314 -390.39314 -0.00064594886 -0.0010859453 -0.0013371099 0.00048520858 -390.39314 0 1422100 -390.39314 -390.39314 -1.2336068e-05 -9.8874448e-06 -1.4011681e-05 -1.3109078e-05 -390.39314 0 1422200 -390.39314 -390.39314 -6.2133717e-08 -2.1583523e-07 6.5244775e-08 -3.581069e-08 -390.39314 0 1422300 -390.39314 -390.39314 5.4708251e-08 -1.670236e-08 7.6164182e-08 1.0466293e-07 -390.39314 0 1422386 -390.39314 -390.39314 8.4480987e-10 1.1301033e-09 -1.1796513e-09 2.5839776e-09 -390.39314 0 Loop time of 0.916609 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.393080938 -390.393140952 -390.393140952 Force two-norm initial, final = 0.164507 3.90462e-12 Force max component initial, final = 0.151957 3.07663e-12 Final line search alpha, max atom move = 1 3.07663e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80173 | 0.80173 | 0.80173 | 0.0 | 87.47 Neigh | 0.010171 | 0.010171 | 0.010171 | 0.0 | 1.11 Comm | 0.024315 | 0.024315 | 0.024315 | 0.0 | 2.65 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.11 Other | | 0.07916 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1422386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422386 -390.3601 -390.3601 -67.727112 -142.17554 -41.31233 -19.693468 -390.3601 0 1422400 -390.36019 -390.36019 2.1943201 -4.5195879 1.674757 9.4277913 -390.36019 0 1422500 -390.3602 -390.3602 -0.43125329 -0.26865781 -0.3331599 -0.69194217 -390.3602 0 1422600 -390.3602 -390.3602 -0.40949927 -0.50992407 -0.46358852 -0.25498522 -390.3602 0 1422700 -390.3602 -390.3602 -0.032006726 -0.081877835 0.033140467 -0.04728281 -390.3602 0 1422800 -390.3602 -390.3602 0.030314455 0.026050836 0.018999591 0.045892937 -390.3602 0 1422834 -390.3602 -390.3602 0.0032934208 0.0073734412 -0.0022109002 0.0047177214 -390.3602 0 Loop time of 0.457162 on 1 procs for 448 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.360104088 -390.360199391 -390.360199391 Force two-norm initial, final = 0.180445 1.35395e-05 Force max component initial, final = 0.169288 8.78003e-06 Final line search alpha, max atom move = 1 8.78003e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39885 | 0.39885 | 0.39885 | 0.0 | 87.24 Neigh | 0.0051823 | 0.0051823 | 0.0051823 | 0.0 | 1.13 Comm | 0.012402 | 0.012402 | 0.012402 | 0.0 | 2.71 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.11 Other | | 0.04013 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 11 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 : 1422834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422834 -390.33159 -390.33159 -23.147927 -93.430685 -21.21545 45.202353 -390.33159 0 1422900 -390.33163 -390.33163 0.021470544 0.20048378 -1.0025345 0.86646235 -390.33163 0 1423000 -390.33163 -390.33163 -0.0068006334 -0.0056184739 -0.042162471 0.027379045 -390.33163 0 1423100 -390.33163 -390.33163 0.043847301 0.0026830536 0.108758 0.020100851 -390.33163 0 1423200 -390.33163 -390.33163 0.00040272274 0.00043020963 0.00016079663 0.00061716196 -390.33163 0 1423300 -390.33163 -390.33163 2.8375867e-07 -1.5149622e-06 1.1239141e-06 1.2423241e-06 -390.33163 0 1423400 -390.33163 -390.33163 -7.1418239e-09 -1.0601901e-08 -8.4713099e-09 -2.3522607e-09 -390.33163 0 1423500 -390.33163 -390.33163 -4.5945848e-09 -1.7297174e-08 6.1891351e-09 -2.6757157e-09 -390.33163 0 1423600 -390.33163 -390.33163 9.6895324e-09 3.5043365e-09 1.3363029e-08 1.2201232e-08 -390.33163 0 1423615 -390.33163 -390.33163 -5.3223568e-10 2.5010851e-10 -4.7432601e-10 -1.3724895e-09 -390.33163 0 Loop time of 0.783683 on 1 procs for 781 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 = -390.331591289 -390.331630564 -390.331630564 Force two-norm initial, final = 0.127739 2.34038e-12 Force max component initial, final = 0.111236 1.63385e-12 Final line search alpha, max atom move = 1 1.63385e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69042 | 0.69042 | 0.69042 | 0.0 | 88.10 Neigh | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.36 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 2.63 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.11 Other | | 0.06881 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1423615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423615 -390.31167 -390.31167 55.540726 9.4910521 13.303017 143.82811 -390.31167 0 1423700 -390.31177 -390.31177 -1.231535 2.6013564 -4.4661784 -1.829783 -390.31177 0 1423800 -390.31178 -390.31178 -0.010047823 0.029063505 -0.017528954 -0.041678022 -390.31178 0 1423874 -390.31178 -390.31178 0.045881868 0.044983241 0.042464362 0.050198 -390.31178 0 Loop time of 0.275548 on 1 procs for 259 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 = -390.311671027 -390.311775069 -390.311775069 Force two-norm initial, final = 0.173082 0.000104632 Force max component initial, final = 0.171231 5.97589e-05 Final line search alpha, max atom move = 1 5.97589e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23112 | 0.23112 | 0.23112 | 0.0 | 83.88 Neigh | 0.012351 | 0.012351 | 0.012351 | 0.0 | 4.48 Comm | 0.0078719 | 0.0078719 | 0.0078719 | 0.0 | 2.86 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.11 Other | | 0.02386 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1423874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423874 -390.30307 -390.30307 138.7818 124.76003 48.260317 243.32505 -390.30307 0 1423900 -390.30343 -390.30343 -3.2985784 -22.590017 1.2301351 11.464147 -390.30343 0 1424000 -390.30351 -390.30351 -0.83286065 -0.81829034 -0.62401846 -1.0562732 -390.30351 0 1424100 -390.30351 -390.30351 0.70670234 0.74888652 0.50937478 0.86184571 -390.30351 0 1424200 -390.30351 -390.30351 0.2713777 0.25772969 0.015852374 0.54055103 -390.30351 0 1424300 -390.30351 -390.30351 0.045147167 -0.041095378 -0.054965572 0.23150245 -390.30351 0 1424400 -390.30351 -390.30351 0.0027749498 0.0042150795 -0.0011485429 0.0052583127 -390.30351 0 1424500 -390.30351 -390.30351 0.0042919644 0.0025172723 0.0079871225 0.0023714984 -390.30351 0 1424600 -390.30351 -390.30351 -0.00018212311 -0.00019212351 -0.00032128046 -3.2965355e-05 -390.30351 0 1424700 -390.30351 -390.30351 -9.7790507e-06 0.00019616205 -0.00012947585 -9.6023351e-05 -390.30351 0 1424800 -390.30351 -390.30351 -5.0367998e-07 1.176559e-06 -2.5188353e-07 -2.4357154e-06 -390.30351 0 1424900 -390.30351 -390.30351 4.7546361e-09 -2.7481499e-09 1.0715096e-09 1.5940549e-08 -390.30351 0 1424958 -390.30351 -390.30351 -1.3184055e-08 -9.9206738e-09 -1.2304125e-08 -1.7327368e-08 -390.30351 0 Loop time of 1.11537 on 1 procs for 1084 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 = -390.303071435 -390.3035119 -390.3035119 Force two-norm initial, final = 0.332691 2.79934e-11 Force max component initial, final = 0.28971 2.0631e-11 Final line search alpha, max atom move = 1 2.0631e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95914 | 0.95914 | 0.95914 | 0.0 | 85.99 Neigh | 0.026427 | 0.026427 | 0.026427 | 0.0 | 2.37 Comm | 0.030854 | 0.030854 | 0.030854 | 0.0 | 2.77 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.11 Other | | 0.09749 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1424958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424958 -390.3063 -390.3063 189.53091 192.04177 79.622608 296.92836 -390.3063 0 1425000 -390.30699 -390.30699 5.1914111 5.0953701 6.3537245 4.1251387 -390.30699 0 1425100 -390.30707 -390.30707 -0.52054835 -3.2164315 1.889248 -0.23446156 -390.30707 0 1425200 -390.30707 -390.30707 0.0019800854 0.18059339 -0.089858759 -0.084794379 -390.30707 0 1425300 -390.30707 -390.30707 0.086793393 0.16669862 0.0026670943 0.09101446 -390.30707 0 1425400 -390.30707 -390.30707 -0.0016618106 -0.0071002608 0.013410451 -0.011295622 -390.30707 0 1425500 -390.30707 -390.30707 0.00042190934 -0.0017184789 0.0062141758 -0.0032299689 -390.30707 0 1425539 -390.30707 -390.30707 0.00019968548 0.00079793519 -0.0011509103 0.00095203157 -390.30707 0 Loop time of 0.588683 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306302868 -390.307069332 -390.307069332 Force two-norm initial, final = 0.43481 3.43751e-06 Force max component initial, final = 0.353616 1.37119e-06 Final line search alpha, max atom move = 1 1.37119e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49653 | 0.49653 | 0.49653 | 0.0 | 84.35 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 4.17 Comm | 0.016787 | 0.016787 | 0.016787 | 0.0 | 2.85 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.05005 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 53 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 : 1425539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425539 -390.31856 -390.31856 182.66098 182.26471 88.79947 276.91876 -390.31856 0 1425600 -390.31918 -390.31918 -12.458766 10.036148 -19.643801 -27.768646 -390.31918 0 1425700 -390.31922 -390.31922 -0.7628997 -1.2992542 -0.91625714 -0.073187731 -390.31922 0 1425800 -390.31922 -390.31922 -1.3126287 -0.29959704 -1.079989 -2.5583001 -390.31922 0 1425900 -390.31922 -390.31922 0.20279148 0.32218303 -0.063897134 0.35008855 -390.31922 0 1426000 -390.31922 -390.31922 0.13935018 0.25132775 -0.1158088 0.28253159 -390.31922 0 1426100 -390.31922 -390.31922 -0.00089584169 -0.0092159812 0.0016902657 0.0048381904 -390.31922 0 1426200 -390.31922 -390.31922 -4.3384651e-05 -5.1026944e-05 -3.7416484e-05 -4.1710524e-05 -390.31922 0 1426300 -390.31922 -390.31922 3.6610704e-06 2.7352299e-06 5.9670729e-06 2.2809083e-06 -390.31922 0 1426400 -390.31922 -390.31922 -1.1525784e-08 4.1584698e-09 -2.2473702e-08 -1.6262118e-08 -390.31922 0 1426472 -390.31922 -390.31922 -5.2705916e-09 4.4011639e-10 -7.1844377e-09 -9.0674536e-09 -390.31922 0 Loop time of 0.974625 on 1 procs for 933 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318563512 -390.319217219 -390.319217219 Force two-norm initial, final = 0.411758 1.38735e-11 Force max component initial, final = 0.329894 1.08029e-11 Final line search alpha, max atom move = 1 1.08029e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83614 | 0.83614 | 0.83614 | 0.0 | 85.79 Neigh | 0.026177 | 0.026177 | 0.026177 | 0.0 | 2.69 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 2.85 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.11 Other | | 0.0833 | | | 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: 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 = 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 : 1426472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426472 -390.33442 -390.33442 130.99182 122.11815 75.658928 195.19839 -390.33442 0 1426500 -390.33463 -390.33463 -5.754177 5.4626752 -8.277067 -14.448139 -390.33463 0 1426600 -390.33468 -390.33468 -0.094015737 0.53710382 -0.90667285 0.087521816 -390.33468 0 1426700 -390.33469 -390.33469 -0.54198453 -0.48975792 -0.29281207 -0.84338361 -390.33469 0 1426800 -390.33469 -390.33469 -0.15998538 -0.22664256 -0.22263362 -0.030679951 -390.33469 0 1426900 -390.33469 -390.33469 -0.012413563 -0.0047547261 0.0033847935 -0.035870757 -390.33469 0 1427000 -390.33469 -390.33469 0.00095949501 -0.0023959538 0.0018770083 0.0033974305 -390.33469 0 1427100 -390.33469 -390.33469 0.00022858986 0.00075077048 0.00030889035 -0.00037389127 -390.33469 0 1427200 -390.33469 -390.33469 -4.2955917e-07 -7.6694579e-06 -7.9946639e-06 1.4375444e-05 -390.33469 0 1427300 -390.33469 -390.33469 4.6718883e-10 -6.6621484e-09 5.8345535e-09 2.2291614e-09 -390.33469 0 1427400 -390.33469 -390.33469 2.4028737e-09 2.3269795e-09 1.7928103e-09 3.0888312e-09 -390.33469 0 1427406 -390.33469 -390.33469 2.0520462e-09 1.5082149e-09 2.7050706e-09 1.9428531e-09 -390.33469 0 Loop time of 0.98016 on 1 procs for 934 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33441549 -390.334686289 -390.334686289 Force two-norm initial, final = 0.290224 7.32105e-12 Force max component initial, final = 0.232611 3.22428e-12 Final line search alpha, max atom move = 1 3.22428e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84117 | 0.84117 | 0.84117 | 0.0 | 85.82 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 2.63 Comm | 0.027842 | 0.027842 | 0.027842 | 0.0 | 2.84 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.11 Other | | 0.08411 | | | 8.58 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: 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 = 58 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 : 1427406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427406 -390.34846 -390.34846 45.877425 34.946382 49.815226 52.870666 -390.34846 0 1427500 -390.34849 -390.34849 1.3128446 0.99610139 0.57870285 2.3637296 -390.34849 0 1427600 -390.34849 -390.34849 0.255255 0.26133115 0.32092423 0.18350961 -390.34849 0 1427700 -390.34849 -390.34849 0.30042465 0.32122124 0.26530524 0.31474747 -390.34849 0 1427800 -390.34849 -390.34849 -0.0085457603 -0.031966046 0.015203123 -0.0088743583 -390.34849 0 1427900 -390.34849 -390.34849 -0.0010063028 -0.00046890073 0.0012790181 -0.0038290259 -390.34849 0 1428000 -390.34849 -390.34849 -8.5685721e-05 4.8261027e-05 -0.00061868534 0.00031336715 -390.34849 0 1428100 -390.34849 -390.34849 -8.0635951e-05 -0.0001578041 7.7691489e-06 -9.1872904e-05 -390.34849 0 1428200 -390.34849 -390.34849 4.4791166e-08 5.648473e-08 3.0982631e-08 4.6906136e-08 -390.34849 0 1428257 -390.34849 -390.34849 1.0776047e-09 2.58302e-09 1.2894369e-09 -6.3964281e-10 -390.34849 0 Loop time of 0.838918 on 1 procs for 851 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348459798 -390.34848683 -390.34848683 Force two-norm initial, final = 0.0977139 1.56288e-11 Force max component initial, final = 0.0630174 3.6512e-12 Final line search alpha, max atom move = 1 3.6512e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73869 | 0.73869 | 0.73869 | 0.0 | 88.05 Neigh | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 0.40 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 2.77 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.11 Other | | 0.07264 | | | 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: 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 = 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 : 1428257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428257 -390.35892 -390.35892 -86.909035 -84.607376 12.366324 -188.48605 -390.35892 0 1428300 -390.36008 -390.36008 -11.673215 -6.5330277 -2.6073188 -25.879298 -390.36008 0 1428400 -390.36017 -390.36017 0.2589228 1.0629519 1.3832401 -1.6694235 -390.36017 0 1428500 -390.36017 -390.36017 0.34395574 0.076205787 0.74118964 0.2144718 -390.36017 0 1428600 -390.36017 -390.36017 0.36027858 0.033890015 0.63171689 0.41522882 -390.36017 0 1428700 -390.36017 -390.36017 0.028268166 -0.19084497 0.080518901 0.19513057 -390.36017 0 1428800 -390.36017 -390.36017 0.0065096566 -0.0059812615 0.0083277071 0.017182524 -390.36017 0 1428900 -390.36017 -390.36017 0.021253762 0.026258135 0.011147209 0.026355942 -390.36017 0 1429000 -390.36017 -390.36017 -0.0013330021 -0.003137728 -0.0034224628 0.0025611844 -390.36017 0 1429100 -390.36017 -390.36017 -0.00027195531 -0.0015453047 -0.00034097723 0.001070416 -390.36017 0 1429186 -390.36017 -390.36017 -0.0002273082 -0.00023058007 -0.00027375311 -0.00017759141 -390.36017 0 Loop time of 0.935129 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358918953 -390.360167339 -390.360167339 Force two-norm initial, final = 0.260618 1.29122e-06 Force max component initial, final = 0.224672 3.26174e-07 Final line search alpha, max atom move = 1 3.26174e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79992 | 0.79992 | 0.79992 | 0.0 | 85.54 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 2.88 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 2.78 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.11 Other | | 0.08111 | | | 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: 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 = 60 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 : 1429186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429186 -390.37548 -390.37548 -260.5032 -216.49991 -36.672561 -528.33714 -390.37548 0 1429200 -390.38092 -390.38092 -13.068942 -39.081606 35.259987 -35.385207 -390.38092 0 1429300 -390.38363 -390.38363 -11.27437 -31.458709 2.5108102 -4.8752117 -390.38363 0 1429400 -390.38367 -390.38367 1.3080465 0.91917893 1.5994043 1.4055563 -390.38367 0 1429500 -390.38367 -390.38367 -0.051953959 -0.11236678 0.27046799 -0.31396308 -390.38367 0 1429600 -390.38367 -390.38367 0.090785343 0.065481115 0.079258112 0.1276168 -390.38367 0 1429700 -390.38367 -390.38367 0.0087831275 -0.0019023308 0.016529741 0.011721973 -390.38367 0 1429800 -390.38367 -390.38367 0.0035749566 0.0048693692 0.0036973262 0.0021581744 -390.38367 0 1429900 -390.38367 -390.38367 1.4118392e-05 0.000547 -0.00049307467 -1.1570158e-05 -390.38367 0 1430000 -390.38367 -390.38367 1.1639331e-05 9.387159e-06 1.3840047e-05 1.1690786e-05 -390.38367 0 1430100 -390.38367 -390.38367 2.8049043e-09 -8.9814815e-09 1.0538396e-09 1.6342355e-08 -390.38367 0 1430200 -390.38367 -390.38367 3.593594e-08 9.7148802e-09 4.976689e-08 4.8326048e-08 -390.38367 0 1430300 -390.38367 -390.38367 5.5595467e-10 7.8621534e-10 1.3897858e-09 -5.0813717e-10 -390.38367 0 1430309 -390.38367 -390.38367 1.5628151e-09 6.1275027e-10 2.9048191e-09 1.1708759e-09 -390.38367 0 Loop time of 1.1861 on 1 procs for 1123 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375481995 -390.383669338 -390.383669338 Force two-norm initial, final = 0.706673 4.05237e-12 Force max component initial, final = 0.629588 3.45771e-12 Final line search alpha, max atom move = 1 3.45771e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99862 | 0.99862 | 0.99862 | 0.0 | 84.19 Neigh | 0.049466 | 0.049466 | 0.049466 | 0.0 | 4.17 Comm | 0.033733 | 0.033733 | 0.033733 | 0.0 | 2.84 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.10 Other | | 0.1028 | | | 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: 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 = 111 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430309 -390.41573 -390.41573 -241.67268 -152.16862 -74.804056 -498.04537 -390.41573 0 1430400 -390.42078 -390.42078 -1.8591541 7.9426992 -12.731436 -0.78872565 -390.42078 0 1430500 -390.42083 -390.42083 -0.94764491 -2.0775628 -2.7029202 1.9375483 -390.42083 0 1430600 -390.42083 -390.42083 -1.0067212 -0.1656635 -1.2939436 -1.5605564 -390.42083 0 1430700 -390.42084 -390.42084 -0.29751104 -0.26892184 -0.33625855 -0.28735273 -390.42084 0 1430800 -390.42084 -390.42084 -0.25834833 -0.43901758 0.047530412 -0.38355783 -390.42084 0 1430900 -390.42084 -390.42084 -0.30071585 0.0092562781 -0.47904437 -0.43235945 -390.42084 0 1431000 -390.42084 -390.42084 -0.059504684 -0.047367155 -0.067364617 -0.06378228 -390.42084 0 1431100 -390.42084 -390.42084 -0.073499864 0.032328961 -0.14225788 -0.11057067 -390.42084 0 1431200 -390.42084 -390.42084 -0.011748493 -0.03111069 0.0077138234 -0.011848613 -390.42084 0 1431203 -390.42084 -390.42084 0.0038919905 0.0099158043 -0.00062460704 0.0023847742 -390.42084 0 Loop time of 0.904596 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415727368 -390.420835684 -390.420835684 Force two-norm initial, final = 0.649163 1.46301e-05 Force max component initial, final = 0.592983 1.17988e-05 Final line search alpha, max atom move = 1 1.17988e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75906 | 0.75906 | 0.75906 | 0.0 | 83.91 Neigh | 0.039842 | 0.039842 | 0.039842 | 0.0 | 4.40 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 2.89 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.11 Other | | 0.07842 | | | 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: 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 = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431203 -390.45374 -390.45374 -156.52639 -42.551533 -93.378053 -333.64958 -390.45374 0 1431300 -390.45554 -390.45554 -18.149909 -27.397795 -13.828532 -13.2234 -390.45554 0 1431400 -390.45556 -390.45556 1.1073845 1.161914 1.846654 0.31358543 -390.45556 0 1431500 -390.45556 -390.45556 0.8101547 -0.064234901 1.6099525 0.88474648 -390.45556 0 1431600 -390.45556 -390.45556 -0.24295095 -0.052724409 -0.58954016 -0.086588289 -390.45556 0 1431700 -390.45556 -390.45556 -0.39845646 -0.36976622 -0.33030163 -0.49530153 -390.45556 0 1431800 -390.45556 -390.45556 -0.2034829 0.099547668 -0.21062813 -0.49936824 -390.45556 0 1431900 -390.45556 -390.45556 -0.12356585 0.084548775 -0.31147809 -0.14376822 -390.45556 0 1432000 -390.45556 -390.45556 -0.11545348 -0.022574605 -0.30181367 -0.021972164 -390.45556 0 1432100 -390.45556 -390.45556 -0.039313011 -0.042711522 -0.060405724 -0.014821789 -390.45556 0 1432200 -390.45556 -390.45556 -0.03986621 -0.013510084 -0.01185297 -0.094235576 -390.45556 0 1432300 -390.45556 -390.45556 0.00021312331 0.0016979251 4.1153459e-05 -0.0010997087 -390.45556 0 1432400 -390.45556 -390.45556 0.00086059458 0.00096344901 0.00084453804 0.00077379668 -390.45556 0 1432500 -390.45556 -390.45556 9.791062e-05 0.00011077303 8.3075619e-05 9.9883214e-05 -390.45556 0 1432600 -390.45556 -390.45556 2.4828683e-07 4.0994512e-07 9.6839063e-07 -6.3347526e-07 -390.45556 0 1432700 -390.45556 -390.45556 9.2126219e-10 -3.0157942e-08 -6.1432705e-09 3.9064999e-08 -390.45556 0 1432790 -390.45556 -390.45556 -1.4890576e-08 -1.9524544e-08 -4.9529269e-09 -2.0194258e-08 -390.45556 0 Loop time of 1.63168 on 1 procs for 1587 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.453744099 -390.455560874 -390.455560874 Force two-norm initial, final = 0.430255 3.40281e-11 Force max component initial, final = 0.397017 2.4031e-11 Final line search alpha, max atom move = 1 2.4031e-11 Iterations, force evaluations = 1587 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 86.67 Neigh | 0.022401 | 0.022401 | 0.022401 | 0.0 | 1.37 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 2.76 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.02 Modify | 0.001827 | 0.001827 | 0.001827 | 0.0 | 0.11 Other | | 0.1479 | | | 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: 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 = 50 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 : 1432790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432790 -390.47758 -390.47758 -89.416286 34.934412 -97.607869 -205.5754 -390.47758 0 1432800 -390.47796 -390.47796 -15.573814 -44.769223 5.6226983 -7.5749164 -390.47796 0 1432900 -390.47818 -390.47818 -0.21901903 -1.6204314 1.7148616 -0.75148725 -390.47818 0 1433000 -390.47818 -390.47818 -0.8696107 -0.77256451 -1.6108908 -0.22537681 -390.47818 0 1433100 -390.47818 -390.47818 -0.21613374 -0.18114019 -0.23275591 -0.23450511 -390.47818 0 1433200 -390.47818 -390.47818 0.14414687 0.0077869661 0.17821132 0.24644232 -390.47818 0 1433300 -390.47818 -390.47818 -0.2389166 -0.38741772 -0.30718198 -0.022150115 -390.47818 0 1433400 -390.47818 -390.47818 0.004589613 0.02869372 0.024724623 -0.039649504 -390.47818 0 1433476 -390.47818 -390.47818 0.010594473 0.011256254 0.011110293 0.0094168712 -390.47818 0 Loop time of 0.699094 on 1 procs for 686 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 = -390.477578221 -390.478179667 -390.478179667 Force two-norm initial, final = 0.281672 2.19053e-05 Force max component initial, final = 0.244543 1.33856e-05 Final line search alpha, max atom move = 1 1.33856e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59764 | 0.59764 | 0.59764 | 0.0 | 85.49 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 2.67 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 2.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.11 Other | | 0.06218 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1433476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433476 -390.48653 -390.48653 -75.83543 -1.5399238 -101.47559 -124.49078 -390.48653 0 1433500 -390.48668 -390.48668 7.6270381 6.250217 9.4353263 7.1955711 -390.48668 0 1433600 -390.48671 -390.48671 1.7492556 2.8539859 0.75809526 1.6356856 -390.48671 0 1433700 -390.48671 -390.48671 0.40256743 0.21408343 0.63244801 0.36117085 -390.48671 0 1433800 -390.48671 -390.48671 0.0012795092 0.063631625 -0.02492693 -0.034866167 -390.48671 0 1433900 -390.48671 -390.48671 0.00011894628 0.00050250128 -9.2099086e-05 -5.3563351e-05 -390.48671 0 1433906 -390.48671 -390.48671 3.8311769e-05 -0.00034356864 0.00028909347 0.00016941047 -390.48671 0 Loop time of 0.433574 on 1 procs for 430 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486528235 -390.486710093 -390.486710093 Force two-norm initial, final = 0.194294 8.58105e-07 Force max component initial, final = 0.148064 4.08543e-07 Final line search alpha, max atom move = 1 4.08543e-07 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35875 | 0.35875 | 0.35875 | 0.0 | 82.74 Neigh | 0.026134 | 0.026134 | 0.026134 | 0.0 | 6.03 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 2.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.10 Other | | 0.03562 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 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 : 1433906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433906 -390.48133 -390.48133 -44.141741 -16.503994 -95.638196 -20.283033 -390.48133 0 1434000 -390.48134 -390.48134 0.14583952 0.024389526 0.19264885 0.22048018 -390.48134 0 1434100 -390.48134 -390.48134 -0.0023864242 0.0043897768 -0.012121487 0.00057243716 -390.48134 0 1434200 -390.48134 -390.48134 -2.4379683e-05 -0.00016234703 -0.00030723734 0.00039644532 -390.48134 0 1434300 -390.48134 -390.48134 -7.4731151e-06 -5.6275444e-06 1.3313492e-07 -1.6924936e-05 -390.48134 0 1434400 -390.48134 -390.48134 -4.208716e-08 -5.8503835e-07 -2.9488685e-07 7.5366371e-07 -390.48134 0 1434500 -390.48134 -390.48134 3.1114799e-10 7.6520461e-09 -2.0361597e-09 -4.6824425e-09 -390.48134 0 1434565 -390.48134 -390.48134 -1.5248195e-10 -2.4198018e-09 7.2070119e-11 1.8902858e-09 -390.48134 0 Loop time of 0.636364 on 1 procs for 659 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 = -390.481327346 -390.481335138 -390.481335138 Force two-norm initial, final = 0.118014 4.28129e-12 Force max component initial, final = 0.113734 2.87742e-12 Final line search alpha, max atom move = 1 2.87742e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56163 | 0.56163 | 0.56163 | 0.0 | 88.26 Neigh | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.16 Comm | 0.016857 | 0.016857 | 0.016857 | 0.0 | 2.65 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05604 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1434565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434565 -390.46132 -390.46132 25.119199 18.558374 -71.759049 128.55827 -390.46132 0 1434600 -390.46163 -390.46163 10.898066 6.7414028 14.369176 11.583619 -390.46163 0 1434700 -390.46164 -390.46164 -0.12748454 -0.11700402 -0.24545731 -0.019992274 -390.46164 0 1434800 -390.46164 -390.46164 -0.027402289 -0.030075628 -0.012234565 -0.039896673 -390.46164 0 1434900 -390.46164 -390.46164 0.0082244691 0.0082381032 0.0095376432 0.0068976608 -390.46164 0 1435000 -390.46164 -390.46164 8.0066828e-06 1.0701075e-05 5.734747e-06 7.5842261e-06 -390.46164 0 1435100 -390.46164 -390.46164 1.1706994e-08 1.4188026e-09 8.2004994e-09 2.5501681e-08 -390.46164 0 1435181 -390.46164 -390.46164 1.0350559e-08 7.8663787e-09 1.0816548e-08 1.2368751e-08 -390.46164 0 Loop time of 0.646329 on 1 procs for 616 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46132138 -390.46164216 -390.46164216 Force two-norm initial, final = 0.186418 2.56345e-11 Force max component initial, final = 0.152874 1.4707e-11 Final line search alpha, max atom move = 1 1.4707e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55488 | 0.55488 | 0.55488 | 0.0 | 85.85 Neigh | 0.016286 | 0.016286 | 0.016286 | 0.0 | 2.52 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 2.73 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.11 Other | | 0.0567 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1435181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435181 -390.42675 -390.42675 85.97935 10.270068 -40.649636 288.31762 -390.42675 0 1435200 -390.42797 -390.42797 -0.95766242 -0.93497194 -54.947825 53.009809 -390.42797 0 1435300 -390.42807 -390.42807 -1.1391924 -1.7386964 0.25699854 -1.9358794 -390.42807 0 1435400 -390.42807 -390.42807 0.49947337 0.96727399 -0.12211921 0.65326532 -390.42807 0 1435500 -390.42807 -390.42807 0.20404477 0.13550898 0.3832571 0.093368227 -390.42807 0 1435600 -390.42807 -390.42807 -0.034234088 -0.084590141 -0.0424196 0.024307476 -390.42807 0 1435700 -390.42807 -390.42807 -0.097727409 0.014649887 -0.1338681 -0.17396401 -390.42807 0 1435800 -390.42807 -390.42807 -0.048530712 0.0052147736 -0.11830156 -0.032505345 -390.42807 0 1435900 -390.42807 -390.42807 -0.073540967 -0.029170162 -0.11431821 -0.077134527 -390.42807 0 1436000 -390.42807 -390.42807 -0.015751819 0.025360662 -0.040544311 -0.032071809 -390.42807 0 1436100 -390.42807 -390.42807 -0.017602894 -0.024220219 -0.047594906 0.019006443 -390.42807 0 1436200 -390.42807 -390.42807 -0.011587254 -0.016130974 -0.01092515 -0.0077056393 -390.42807 0 1436223 -390.42807 -390.42807 0.013413495 0.019080215 0.0076578602 0.01350241 -390.42807 0 Loop time of 1.04564 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426754318 -390.428073615 -390.428073615 Force two-norm initial, final = 0.367187 3.39174e-05 Force max component initial, final = 0.342867 2.26945e-05 Final line search alpha, max atom move = 1 2.26945e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90037 | 0.90037 | 0.90037 | 0.0 | 86.11 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 2.06 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 2.78 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.11 Other | | 0.09316 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 1436223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436223 -390.38091 -390.38091 156.32224 -1.0501416 -0.72707705 470.74394 -390.38091 0 1436300 -390.38416 -390.38416 0.074940056 -2.8019427 2.6704142 0.35634872 -390.38416 0 1436400 -390.38422 -390.38422 0.079614114 0.18022906 0.28865331 -0.23004003 -390.38422 0 1436500 -390.38422 -390.38422 -0.30344383 -0.51098764 0.30752524 -0.7068691 -390.38422 0 1436600 -390.38422 -390.38422 0.38466705 0.41583193 0.3222872 0.41588202 -390.38422 0 1436700 -390.38422 -390.38422 0.051142593 0.088848032 0.018137869 0.046441878 -390.38422 0 1436800 -390.38422 -390.38422 0.0014214565 0.010216389 -0.0088028762 0.002850857 -390.38422 0 1436900 -390.38422 -390.38422 0.0017210165 0.0037158789 0.0026431431 -0.0011959725 -390.38422 0 1436913 -390.38422 -390.38422 0.0049706451 0.012952086 -0.0088313514 0.0107912 -390.38422 0 Loop time of 0.730158 on 1 procs for 690 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380913084 -390.384216883 -390.384216883 Force two-norm initial, final = 0.590544 2.41559e-05 Force max component initial, final = 0.559882 1.54106e-05 Final line search alpha, max atom move = 1 1.54106e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60716 | 0.60716 | 0.60716 | 0.0 | 83.15 Neigh | 0.037704 | 0.037704 | 0.037704 | 0.0 | 5.16 Comm | 0.021326 | 0.021326 | 0.021326 | 0.0 | 2.92 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.11 Other | | 0.06298 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 74 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 : 1436913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436913 -390.33157 -390.33157 261.79633 62.130144 52.24007 671.01879 -390.33157 0 1437000 -390.33854 -390.33854 -6.5526314 0.48259972 -4.2260716 -15.914422 -390.33854 0 1437100 -390.33863 -390.33863 -0.69648868 -1.3402286 -0.089563157 -0.65967424 -390.33863 0 1437200 -390.33863 -390.33863 0.49850958 -0.08925312 1.2421061 0.34267577 -390.33863 0 1437300 -390.33863 -390.33863 0.03545058 0.19577484 0.13986474 -0.22928784 -390.33863 0 1437400 -390.33863 -390.33863 0.053949118 0.047391692 0.026044499 0.088411164 -390.33863 0 1437500 -390.33863 -390.33863 0.055890049 0.037157695 -0.0044104269 0.13492288 -390.33863 0 1437600 -390.33863 -390.33863 0.017982695 0.01254579 0.023027059 0.018375238 -390.33863 0 1437700 -390.33863 -390.33863 -0.0063237611 -0.013150775 -0.0093256046 0.0035050965 -390.33863 0 1437800 -390.33863 -390.33863 -0.00095619141 -0.00074708528 -0.00068435897 -0.00143713 -390.33863 0 1437900 -390.33863 -390.33863 -5.4099003e-08 -3.4487835e-06 -6.9810177e-06 1.0267504e-05 -390.33863 0 1438000 -390.33863 -390.33863 3.9859601e-09 -2.4040515e-08 -8.8793457e-09 4.4877741e-08 -390.33863 0 1438100 -390.33863 -390.33863 3.1140038e-09 4.0309052e-09 2.025876e-09 3.2852302e-09 -390.33863 0 1438200 -390.33863 -390.33863 2.7645546e-08 3.4468157e-08 2.6686918e-08 2.1781564e-08 -390.33863 0 1438249 -390.33863 -390.33863 5.2669011e-10 3.4228249e-10 5.9255668e-10 6.4523115e-10 -390.33863 0 Loop time of 1.33128 on 1 procs for 1336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331573905 -390.338634941 -390.338634941 Force two-norm initial, final = 0.844525 2.34719e-12 Force max component initial, final = 0.79827 7.67509e-13 Final line search alpha, max atom move = 1 7.67509e-13 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1322 | 1.1322 | 1.1322 | 0.0 | 85.05 Neigh | 0.043281 | 0.043281 | 0.043281 | 0.0 | 3.25 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 2.83 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.11 Other | | 0.1164 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 102 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 : 1438249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438249 -390.29526 -390.29526 359.65895 210.70423 100.04562 768.22699 -390.29526 0 1438300 -390.30435 -390.30435 69.451071 62.643755 66.6684 79.041058 -390.30435 0 1438400 -390.30467 -390.30467 -1.3709715 -1.3682156 -1.3488045 -1.3958945 -390.30467 0 1438500 -390.30468 -390.30468 1.2616677 2.6990684 0.47211585 0.61381886 -390.30468 0 1438600 -390.30468 -390.30468 0.43433392 0.40010503 0.2016425 0.70125423 -390.30468 0 1438700 -390.30468 -390.30468 0.24239767 0.01191197 0.55033934 0.1649417 -390.30468 0 1438800 -390.30468 -390.30468 0.13236338 0.17589875 -0.058362755 0.27955414 -390.30468 0 1438900 -390.30468 -390.30468 0.077553792 0.16093581 0.050110815 0.021614748 -390.30468 0 1439000 -390.30468 -390.30468 0.023189279 -0.048996255 0.0027606987 0.11580339 -390.30468 0 1439100 -390.30468 -390.30468 0.10125587 0.14003819 0.074361432 0.089367974 -390.30468 0 1439200 -390.30468 -390.30468 0.0066997806 -0.0075416264 0.020864945 0.0067760229 -390.30468 0 1439300 -390.30468 -390.30468 0.07609234 0.10899074 0.062984464 0.056301819 -390.30468 0 1439400 -390.30468 -390.30468 -0.00032092242 -0.00051855515 -0.00066610409 0.00022189198 -390.30468 0 1439500 -390.30468 -390.30468 -1.7387252e-06 -9.4056973e-06 2.0423881e-05 -1.6234359e-05 -390.30468 0 1439600 -390.30468 -390.30468 1.1326972e-06 1.2965627e-06 1.2154964e-06 8.8603237e-07 -390.30468 0 1439700 -390.30468 -390.30468 1.6268827e-07 -4.2935283e-08 3.0703949e-07 2.2396059e-07 -390.30468 0 1439800 -390.30468 -390.30468 1.6658133e-09 3.7166948e-10 3.9406981e-09 6.8507243e-10 -390.30468 0 1439805 -390.30468 -390.30468 -4.5746032e-09 -7.7439959e-09 -9.6021853e-09 3.6223717e-09 -390.30468 0 Loop time of 1.58878 on 1 procs for 1556 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 = -390.29526488 -390.304678067 -390.304678067 Force two-norm initial, final = 0.999274 1.57903e-11 Force max component initial, final = 0.914337 1.14349e-11 Final line search alpha, max atom move = 1 1.14349e-11 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3569 | 1.3569 | 1.3569 | 0.0 | 85.40 Neigh | 0.042644 | 0.042644 | 0.042644 | 0.0 | 2.68 Comm | 0.044913 | 0.044913 | 0.044913 | 0.0 | 2.83 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.02 Modify | 0.0017753 | 0.0017753 | 0.0017753 | 0.0 | 0.11 Other | | 0.1422 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 92 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 : 1439805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439805 -390.3301 -390.3301 -111.62458 -20.578272 -51.793347 -262.50213 -390.3301 0 1439900 -390.33095 -390.33095 -1.4771642 5.2018661 -5.6046965 -4.0286621 -390.33095 0 1440000 -390.33096 -390.33096 -0.27502431 -0.92028657 0.77879768 -0.68358403 -390.33096 0 1440100 -390.33096 -390.33096 0.089064385 0.062167663 0.29600024 -0.090974754 -390.33096 0 1440200 -390.33096 -390.33096 0.053566293 0.18131619 0.10561142 -0.12622873 -390.33096 0 1440300 -390.33096 -390.33096 -0.032264278 -0.0089759808 -0.088107707 0.00029085256 -390.33096 0 1440400 -390.33096 -390.33096 -0.0059641005 -5.6606082e-05 -0.017351963 -0.00048373265 -390.33096 0 1440500 -390.33096 -390.33096 -0.0027885519 -0.0025654573 -0.0035323226 -0.0022678756 -390.33096 0 1440600 -390.33096 -390.33096 4.869555e-05 4.7234552e-05 0.00011727076 -1.8418665e-05 -390.33096 0 1440700 -390.33096 -390.33096 -1.4846994e-06 1.3963074e-06 -3.156202e-06 -2.6942037e-06 -390.33096 0 1440800 -390.33096 -390.33096 -1.3519866e-08 -5.2459062e-08 3.4652277e-08 -2.2752814e-08 -390.33096 0 1440900 -390.33096 -390.33096 -7.8964016e-09 3.8331427e-09 1.2748891e-08 -4.0271238e-08 -390.33096 0 1441000 -390.33096 -390.33096 8.5050487e-10 6.5335574e-09 -8.956631e-09 4.9745882e-09 -390.33096 0 1441001 -390.33096 -390.33096 -1.7710013e-08 -1.6323797e-08 -2.0917931e-08 -1.5888311e-08 -390.33096 0 Loop time of 1.22585 on 1 procs for 1196 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330103014 -390.330957793 -390.330957793 Force two-norm initial, final = 0.327891 3.69403e-11 Force max component initial, final = 0.31262 2.49075e-11 Final line search alpha, max atom move = 1 2.49075e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 86.21 Neigh | 0.02223 | 0.02223 | 0.02223 | 0.0 | 1.81 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 2.81 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.11 Other | | 0.1108 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1441001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441001 -390.29946 -390.29946 279.71898 168.06754 92.000328 579.08907 -390.29946 0 1441100 -390.30426 -390.30426 0.054095475 -15.360649 11.948218 3.5747172 -390.30426 0 1441200 -390.30427 -390.30427 -0.4918493 -0.67392444 -0.17648673 -0.62513674 -390.30427 0 1441300 -390.30427 -390.30427 -1.406829 -0.60237087 -2.4346366 -1.1834794 -390.30427 0 1441400 -390.30427 -390.30427 0.17045694 0.096745557 -0.032063516 0.44668879 -390.30427 0 1441500 -390.30427 -390.30427 0.33235689 0.51634599 0.43264353 0.048081133 -390.30427 0 1441600 -390.30427 -390.30427 0.26549245 0.099009857 0.18553833 0.51192916 -390.30427 0 1441700 -390.30427 -390.30427 0.16928963 0.17495005 0.038709055 0.29420977 -390.30427 0 1441800 -390.30427 -390.30427 0.12894525 0.26023432 0.095999361 0.030602075 -390.30427 0 1441900 -390.30427 -390.30427 0.017435594 0.015236984 0.024039759 0.013030038 -390.30427 0 1441964 -390.30427 -390.30427 0.025756065 0.063306156 0.018399968 -0.0044379283 -390.30427 0 Loop time of 1.00219 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.299464356 -390.304269143 -390.304269143 Force two-norm initial, final = 0.759297 9.29492e-05 Force max component initial, final = 0.689511 7.54062e-05 Final line search alpha, max atom move = 1 7.54062e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84555 | 0.84555 | 0.84555 | 0.0 | 84.37 Neigh | 0.037699 | 0.037699 | 0.037699 | 0.0 | 3.76 Comm | 0.028869 | 0.028869 | 0.028869 | 0.0 | 2.88 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.11 Other | | 0.08876 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 74 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 : 1441964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441964 -390.27241 -390.27241 178.84847 67.902422 76.71793 391.92505 -390.27241 0 1442000 -390.27447 -390.27447 10.937284 -0.75722438 23.354801 10.214274 -390.27447 0 1442100 -390.27454 -390.27454 -5.0610578 -3.7093182 -6.1447283 -5.329127 -390.27454 0 1442200 -390.27454 -390.27454 -0.29004285 -0.25637877 -0.18670794 -0.42704184 -390.27454 0 1442300 -390.27454 -390.27454 -0.0768763 -0.067453441 -0.11631745 -0.046858012 -390.27454 0 1442400 -390.27454 -390.27454 -0.10616563 -0.10497511 -0.20417093 -0.0093508541 -390.27454 0 1442500 -390.27454 -390.27454 -0.070777618 -0.031586864 -0.068741992 -0.112004 -390.27454 0 1442600 -390.27454 -390.27454 -0.020960033 -0.023392452 -0.0040986331 -0.035389012 -390.27454 0 1442700 -390.27454 -390.27454 0.0021980079 -0.02230653 0.0013441612 0.027556393 -390.27454 0 1442705 -390.27454 -390.27454 -0.00092719766 0.0053997028 -0.0036517543 -0.0045295415 -390.27454 0 Loop time of 0.741907 on 1 procs for 741 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272407572 -390.274541836 -390.274541836 Force two-norm initial, final = 0.505115 1.01038e-05 Force max component initial, final = 0.466845 6.43374e-06 Final line search alpha, max atom move = 1 6.43374e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62941 | 0.62941 | 0.62941 | 0.0 | 84.84 Neigh | 0.027182 | 0.027182 | 0.027182 | 0.0 | 3.66 Comm | 0.020943 | 0.020943 | 0.020943 | 0.0 | 2.82 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.11 Other | | 0.06338 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 54 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 : 1442705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442705 -390.23836 -390.23836 162.14645 41.426795 76.07397 368.93857 -390.23836 0 1442800 -390.24006 -390.24006 -0.082760635 0.77527663 0.1728267 -1.1963852 -390.24006 0 1442900 -390.24007 -390.24007 0.023394038 0.93547714 -0.79340776 -0.071887268 -390.24007 0 1443000 -390.24007 -390.24007 0.097048002 0.2172729 -0.23070567 0.30457677 -390.24007 0 1443100 -390.24007 -390.24007 -0.048845813 -0.038617191 -0.069257929 -0.038662321 -390.24007 0 1443200 -390.24007 -390.24007 0.0016374127 0.0036461209 -0.0073526675 0.0086187849 -390.24007 0 1443235 -390.24007 -390.24007 -0.00076955349 0.012313811 -0.010844003 -0.0037784683 -390.24007 0 Loop time of 0.551706 on 1 procs for 530 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 = -390.238361442 -390.240067694 -390.240067694 Force two-norm initial, final = 0.469435 2.72508e-05 Force max component initial, final = 0.439574 1.46754e-05 Final line search alpha, max atom move = 1 1.46754e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46022 | 0.46022 | 0.46022 | 0.0 | 83.42 Neigh | 0.028416 | 0.028416 | 0.028416 | 0.0 | 5.15 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.86 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.11 Other | | 0.04661 | | | 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: 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 = 63 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 : 1443235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443235 -390.20273 -390.20273 170.45608 62.852166 74.168877 374.34721 -390.20273 0 1443300 -390.20435 -390.20435 -10.360589 -13.520702 -13.580883 -3.9801838 -390.20435 0 1443400 -390.20438 -390.20438 -0.011366166 -0.11774392 -0.1110833 0.19472871 -390.20438 0 1443500 -390.20438 -390.20438 0.37681533 1.0151486 0.52827088 -0.41297353 -390.20438 0 1443600 -390.20438 -390.20438 -0.02926355 0.072653359 -0.069615863 -0.090828147 -390.20438 0 1443700 -390.20438 -390.20438 -0.14696043 0.045741262 -0.09207993 -0.39454261 -390.20438 0 1443800 -390.20438 -390.20438 -0.0039396297 -0.0045302843 -0.0017852413 -0.0055033636 -390.20438 0 1443900 -390.20438 -390.20438 4.6794307e-05 -1.649961e-05 0.00011891134 3.7971196e-05 -390.20438 0 1444000 -390.20438 -390.20438 -9.3483714e-07 -1.1490781e-06 -6.7815788e-07 -9.7727541e-07 -390.20438 0 1444100 -390.20438 -390.20438 2.2933675e-09 4.4540399e-08 -3.8379607e-08 7.1931106e-10 -390.20438 0 1444171 -390.20438 -390.20438 -1.163402e-08 -1.7047106e-09 -9.930099e-09 -2.326725e-08 -390.20438 0 Loop time of 0.944761 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.20273487 -390.204380286 -390.204380286 Force two-norm initial, final = 0.475954 3.02842e-11 Force max component initial, final = 0.446123 2.77288e-11 Final line search alpha, max atom move = 1 2.77288e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79814 | 0.79814 | 0.79814 | 0.0 | 84.48 Neigh | 0.038007 | 0.038007 | 0.038007 | 0.0 | 4.02 Comm | 0.026571 | 0.026571 | 0.026571 | 0.0 | 2.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.08091 | | | 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: 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 = 90 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444171 -390.17102 -390.17102 172.66719 97.671786 63.429185 356.9006 -390.17102 0 1444200 -390.17237 -390.17237 43.364287 42.205828 74.726489 13.160543 -390.17237 0 1444300 -390.1725 -390.1725 2.6276477 3.1958144 2.3565058 2.3306229 -390.1725 0 1444400 -390.1725 -390.1725 1.4581014 2.6045225 -1.1671267 2.9369085 -390.1725 0 1444500 -390.1725 -390.1725 0.017939354 0.016557469 0.022607878 0.014652716 -390.1725 0 1444600 -390.1725 -390.1725 0.0015349203 0.00020860621 -0.00051957562 0.0049157302 -390.1725 0 1444700 -390.1725 -390.1725 0.00082752409 0.0013479173 0.0017979021 -0.00066324716 -390.1725 0 1444800 -390.1725 -390.1725 0.00012799059 3.8839066e-06 0.0003662244 1.3863461e-05 -390.1725 0 1444900 -390.1725 -390.1725 2.1446984e-05 -9.3043525e-05 0.00011470854 4.2675941e-05 -390.1725 0 1445000 -390.1725 -390.1725 -1.389861e-08 2.7938138e-07 -8.9058562e-08 -2.3201865e-07 -390.1725 0 1445100 -390.1725 -390.1725 -2.5131565e-09 -3.487058e-09 -1.8648311e-09 -2.1875806e-09 -390.1725 0 1445200 -390.1725 -390.1725 -1.1897423e-09 -2.9111585e-09 9.3630392e-10 -1.5943722e-09 -390.1725 0 1445300 -390.1725 -390.1725 -1.3237483e-09 -2.5370692e-09 -1.4465281e-09 1.2352216e-11 -390.1725 0 1445400 -390.1725 -390.1725 1.4738495e-09 1.13631e-09 1.710552e-09 1.5746864e-09 -390.1725 0 1445441 -390.1725 -390.1725 -2.9125284e-10 -7.7410226e-10 -9.9668364e-10 8.9702739e-10 -390.1725 0 Loop time of 1.30058 on 1 procs for 1270 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 = -390.171023923 -390.172504935 -390.172504935 Force two-norm initial, final = 0.459523 1.98002e-12 Force max component initial, final = 0.425442 1.18849e-12 Final line search alpha, max atom move = 1 1.18849e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1051 | 1.1051 | 1.1051 | 0.0 | 84.97 Neigh | 0.040695 | 0.040695 | 0.040695 | 0.0 | 3.13 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 2.83 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.11 Other | | 0.1162 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 80 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 : 1445441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445441 -390.14803 -390.14803 161.4078 126.41719 45.298957 312.50727 -390.14803 0 1445500 -390.14906 -390.14906 1.665152 5.0214364 -2.1076123 2.0816317 -390.14906 0 1445600 -390.14911 -390.14911 -0.23957803 -1.0638007 0.44754484 -0.10247829 -390.14911 0 1445700 -390.14911 -390.14911 -0.5143658 -0.26791164 -1.0820441 -0.19314164 -390.14911 0 1445800 -390.14911 -390.14911 0.15036707 0.17097363 0.15264322 0.12748436 -390.14911 0 1445883 -390.14911 -390.14911 0.022179828 0.010329932 0.017664572 0.038544981 -390.14911 0 Loop time of 0.481332 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.148030212 -390.14911182 -390.14911182 Force two-norm initial, final = 0.413475 0.000102924 Force max component initial, final = 0.372631 4.59634e-05 Final line search alpha, max atom move = 1 4.59634e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3877 | 0.3877 | 0.3877 | 0.0 | 80.55 Neigh | 0.036966 | 0.036966 | 0.036966 | 0.0 | 7.68 Comm | 0.014686 | 0.014686 | 0.014686 | 0.0 | 3.05 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04136 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 1445883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445883 -390.13639 -390.13639 117.53681 111.26459 17.934252 223.41159 -390.13639 0 1445900 -390.13673 -390.13673 34.057687 5.2948078 90.402798 6.4754553 -390.13673 0 1446000 -390.13684 -390.13684 0.13723 -1.0887865 1.1678541 0.33262233 -390.13684 0 1446100 -390.13685 -390.13685 -0.082882324 -0.070109922 -0.069709627 -0.10882742 -390.13685 0 1446200 -390.13685 -390.13685 0.012944801 0.015404997 0.0017447896 0.021684617 -390.13685 0 1446300 -390.13685 -390.13685 0.0010039644 0.00090500598 0.0017786879 0.00032819943 -390.13685 0 1446400 -390.13685 -390.13685 0.0013986668 0.00070182323 0.0012492985 0.0022448787 -390.13685 0 1446500 -390.13685 -390.13685 0.00014341069 0.0003354558 8.0319648e-05 1.4456622e-05 -390.13685 0 1446586 -390.13685 -390.13685 -1.2119688e-05 -1.5319541e-05 -1.1657795e-05 -9.3817281e-06 -390.13685 0 Loop time of 0.715077 on 1 procs for 703 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 = -390.136393336 -390.136848532 -390.136848532 Force two-norm initial, final = 0.30184 2.89145e-08 Force max component initial, final = 0.266471 1.82737e-08 Final line search alpha, max atom move = 1 1.82737e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60551 | 0.60551 | 0.60551 | 0.0 | 84.68 Neigh | 0.024542 | 0.024542 | 0.024542 | 0.0 | 3.43 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 2.87 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.06351 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 52 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 : 1446586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446586 -390.13574 -390.13574 38.27564 41.58142 -12.999927 86.245428 -390.13574 0 1446600 -390.13576 -390.13576 -3.0954885 -2.920197 -3.2943773 -3.0718913 -390.13576 0 1446700 -390.13578 -390.13578 -0.68762343 0.55141599 -0.52073894 -2.0935473 -390.13578 0 1446800 -390.13578 -390.13578 -0.4570709 0.25820896 -0.11975678 -1.5096649 -390.13578 0 1446900 -390.13578 -390.13578 0.047950396 0.23093655 -0.15247163 0.065386269 -390.13578 0 1447000 -390.13578 -390.13578 -0.00027107528 -0.01086638 0.014494522 -0.0044413672 -390.13578 0 1447100 -390.13578 -390.13578 1.2194749e-05 -0.00011805757 0.00017564094 -2.0999126e-05 -390.13578 0 1447200 -390.13578 -390.13578 1.7716198e-05 -0.00014359447 0.0001208363 7.5906763e-05 -390.13578 0 1447300 -390.13578 -390.13578 1.4475883e-06 3.4206473e-06 -6.1657038e-07 1.5386881e-06 -390.13578 0 1447400 -390.13578 -390.13578 -7.0681361e-10 6.2785528e-08 -2.9021499e-08 -3.588447e-08 -390.13578 0 1447500 -390.13578 -390.13578 1.8284838e-09 7.4361373e-09 -2.7084318e-09 7.57746e-10 -390.13578 0 1447502 -390.13578 -390.13578 2.4862559e-09 1.7767339e-09 2.9252638e-09 2.7567701e-09 -390.13578 0 Loop time of 0.901878 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135743932 -390.135776376 -390.135776376 Force two-norm initial, final = 0.115714 8.41449e-12 Force max component initial, final = 0.10289 3.49019e-12 Final line search alpha, max atom move = 1 3.49019e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78696 | 0.78696 | 0.78696 | 0.0 | 87.26 Neigh | 0.010804 | 0.010804 | 0.010804 | 0.0 | 1.20 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 2.68 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.10 Other | | 0.0788 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1447502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447502 -390.14494 -390.14494 -38.35033 -29.767328 -36.766387 -48.517276 -390.14494 0 1447600 -390.14514 -390.14514 -2.8432842 -1.3332748 -5.4027899 -1.7937879 -390.14514 0 1447700 -390.14514 -390.14514 -1.3240492 -2.7903037 -1.3707961 0.18895217 -390.14514 0 1447800 -390.14515 -390.14515 -0.90414102 -1.3386303 -1.5061088 0.13231599 -390.14515 0 1447900 -390.14515 -390.14515 -0.31105956 -0.56781238 -0.070817591 -0.29454872 -390.14515 0 1448000 -390.14515 -390.14515 0.033980338 0.028932831 0.035554174 0.037454008 -390.14515 0 1448100 -390.14515 -390.14515 0.0067477239 0.0046342755 0.011045409 0.0045634871 -390.14515 0 1448200 -390.14515 -390.14515 0.019100076 0.023268595 0.017803759 0.016227876 -390.14515 0 1448238 -390.14515 -390.14515 -0.0018388254 -0.0029051015 -0.003039744 0.00042836942 -390.14515 0 Loop time of 0.755485 on 1 procs for 736 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.144936907 -390.14514594 -390.14514594 Force two-norm initial, final = 0.0921364 8.20578e-06 Force max component initial, final = 0.0578836 3.6263e-06 Final line search alpha, max atom move = 1 3.6263e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65756 | 0.65756 | 0.65756 | 0.0 | 87.04 Neigh | 0.0097618 | 0.0097618 | 0.0097618 | 0.0 | 1.29 Comm | 0.020568 | 0.020568 | 0.020568 | 0.0 | 2.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.10 Other | | 0.06667 | | | 8.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1448238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448238 -390.16313 -390.16313 -88.682709 -63.702611 -47.338596 -155.00692 -390.16313 0 1448300 -390.16384 -390.16384 -0.90749931 -0.25756966 -1.2500074 -1.2149209 -390.16384 0 1448400 -390.16385 -390.16385 -0.1722479 0.023258292 -0.36687001 -0.17313199 -390.16385 0 1448500 -390.16385 -390.16385 -0.14858583 0.065749316 -0.22882866 -0.28267815 -390.16385 0 1448600 -390.16385 -390.16385 -0.032686283 -0.036209664 -0.022905544 -0.038943639 -390.16385 0 1448700 -390.16385 -390.16385 -0.0049524614 -0.006743518 0.00091891354 -0.0090327799 -390.16385 0 1448800 -390.16385 -390.16385 0.0021963019 0.0020201583 0.00079878916 0.0037699583 -390.16385 0 1448900 -390.16385 -390.16385 -1.4489388e-05 2.703536e-06 -1.203586e-05 -3.4135841e-05 -390.16385 0 1449000 -390.16385 -390.16385 -2.0191997e-09 -3.6581469e-08 4.088993e-08 -1.0366061e-08 -390.16385 0 1449100 -390.16385 -390.16385 -5.4146715e-09 -2.2059239e-09 -3.9869672e-09 -1.0051123e-08 -390.16385 0 1449104 -390.16385 -390.16385 -1.6491673e-09 -2.2552447e-09 -3.5426778e-09 8.5042059e-10 -390.16385 0 Loop time of 0.91206 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.163126685 -390.163851807 -390.163851807 Force two-norm initial, final = 0.221427 9.85331e-12 Force max component initial, final = 0.184913 4.22539e-12 Final line search alpha, max atom move = 1 4.22539e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7869 | 0.7869 | 0.7869 | 0.0 | 86.28 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 2.24 Comm | 0.025484 | 0.025484 | 0.025484 | 0.0 | 2.79 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.11 Other | | 0.0781 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 1449104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449104 -390.18844 -390.18844 -113.10075 -62.337279 -49.596292 -227.36868 -390.18844 0 1449200 -390.1896 -390.1896 -1.4952828 -8.2048789 5.3993573 -1.6803269 -390.1896 0 1449300 -390.18961 -390.18961 -0.039657176 -0.23213478 -0.16857611 0.28173936 -390.18961 0 1449400 -390.18961 -390.18961 -0.01200606 -0.0085126751 -0.017221204 -0.010284301 -390.18961 0 1449500 -390.18961 -390.18961 6.5951931e-06 -0.001392663 0.0015136051 -0.00010115659 -390.18961 0 1449600 -390.18961 -390.18961 -0.00017931229 -0.00010125488 -0.0002639489 -0.00017273309 -390.18961 0 1449700 -390.18961 -390.18961 -1.5542956e-08 -1.5423252e-07 -8.1982243e-07 9.2742608e-07 -390.18961 0 1449800 -390.18961 -390.18961 -1.5664324e-08 -6.10373e-09 -2.4926034e-08 -1.5963207e-08 -390.18961 0 1449877 -390.18961 -390.18961 1.1262816e-09 6.7805636e-10 1.0449913e-09 1.6557971e-09 -390.18961 0 Loop time of 0.810233 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.188440544 -390.189613439 -390.189613439 Force two-norm initial, final = 0.303349 2.71672e-12 Force max component initial, final = 0.271185 1.97479e-12 Final line search alpha, max atom move = 1 1.97479e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69528 | 0.69528 | 0.69528 | 0.0 | 85.81 Neigh | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.77 Comm | 0.022895 | 0.022895 | 0.022895 | 0.0 | 2.83 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.0686 | | | 8.47 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 50 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 : 1449877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449877 -390.21768 -390.21768 -123.72693 -49.361227 -49.451847 -272.36772 -390.21768 0 1449900 -390.21898 -390.21898 -7.453148 -8.4463942 -6.4590227 -7.454027 -390.21898 0 1450000 -390.21911 -390.21911 0.3581624 -0.14009235 -0.80100007 2.0155796 -390.21911 0 1450100 -390.21911 -390.21911 -0.70539009 -0.56312809 -0.80100445 -0.75203774 -390.21911 0 1450200 -390.21911 -390.21911 0.40433504 0.33880082 0.41946929 0.45473502 -390.21911 0 1450300 -390.21911 -390.21911 -0.40154527 -0.45621175 -0.57638916 -0.17203491 -390.21911 0 1450400 -390.21911 -390.21911 -0.039260404 -0.016167325 -0.04435422 -0.057259668 -390.21911 0 1450500 -390.21911 -390.21911 -0.0058347199 -0.0084507997 0.0021042696 -0.01115763 -390.21911 0 1450513 -390.21911 -390.21911 0.0043831119 0.013903982 0.0031152082 -0.0038698543 -390.21911 0 Loop time of 0.674287 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.21768201 -390.219106437 -390.219106437 Force two-norm initial, final = 0.35217 1.78017e-05 Force max component initial, final = 0.324783 1.65759e-05 Final line search alpha, max atom move = 1 1.65759e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57262 | 0.57262 | 0.57262 | 0.0 | 84.92 Neigh | 0.024918 | 0.024918 | 0.024918 | 0.0 | 3.70 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.85 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.11 Other | | 0.05664 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1450513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450513 -390.24742 -390.24742 -140.60136 -57.554508 -51.079351 -313.17023 -390.24742 0 1450600 -390.2491 -390.2491 1.1786837 -0.91920483 3.0196261 1.4356298 -390.2491 0 1450700 -390.24911 -390.24911 -0.37740258 -0.4842376 -0.26590532 -0.38206482 -390.24911 0 1450800 -390.24911 -390.24911 -0.19313446 -0.44659992 0.058634281 -0.19143775 -390.24911 0 1450900 -390.24911 -390.24911 -0.32679472 -0.24789358 -0.45833015 -0.27416043 -390.24911 0 1451000 -390.24911 -390.24911 -0.22405983 -0.20717069 -0.30169029 -0.16331851 -390.24911 0 1451100 -390.24911 -390.24911 0.00061496369 0.0016550919 0.00029734333 -0.00010754414 -390.24911 0 1451200 -390.24911 -390.24911 0.00010200542 0.00021610733 -0.00010973343 0.00019964235 -390.24911 0 1451300 -390.24911 -390.24911 1.5758569e-08 1.5329871e-08 1.784917e-08 1.4096668e-08 -390.24911 0 1451400 -390.24911 -390.24911 1.8031328e-09 4.2780176e-09 2.9177804e-09 -1.7863997e-09 -390.24911 0 1451401 -390.24911 -390.24911 -3.868433e-08 -2.8020947e-08 -2.6853629e-08 -6.1178413e-08 -390.24911 0 Loop time of 0.932779 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.247419132 -390.249109597 -390.249109597 Force two-norm initial, final = 0.40153 8.70449e-11 Force max component initial, final = 0.373349 7.29341e-11 Final line search alpha, max atom move = 1 7.29341e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79854 | 0.79854 | 0.79854 | 0.0 | 85.61 Neigh | 0.025711 | 0.025711 | 0.025711 | 0.0 | 2.76 Comm | 0.025963 | 0.025963 | 0.025963 | 0.0 | 2.78 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.11 Other | | 0.08139 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 56 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 : 1451401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451401 -390.27606 -390.27606 -186.21368 -108.11832 -58.42747 -392.09526 -390.27606 0 1451500 -390.27865 -390.27865 4.5895854 1.5232611 6.9209156 5.3245796 -390.27865 0 1451600 -390.27866 -390.27866 -0.76601052 -0.66130956 -1.22631 -0.41041203 -390.27866 0 1451700 -390.27866 -390.27866 -0.32241842 -0.90613411 0.11583021 -0.17695137 -390.27866 0 1451800 -390.27866 -390.27866 0.016489442 0.0012816503 -0.044275636 0.09246231 -390.27866 0 1451870 -390.27866 -390.27866 0.090100468 0.13904239 0.029818098 0.10144092 -390.27866 0 Loop time of 0.527572 on 1 procs for 469 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 = -390.276062036 -390.278664397 -390.278664397 Force two-norm initial, final = 0.508272 0.000208926 Force max component initial, final = 0.467319 0.000165661 Final line search alpha, max atom move = 1 0.000165661 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42971 | 0.42971 | 0.42971 | 0.0 | 81.45 Neigh | 0.037845 | 0.037845 | 0.037845 | 0.0 | 7.17 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 2.92 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.10 Other | | 0.04398 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 76 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 : 1451870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451870 -390.30789 -390.30789 -284.36967 -189.24895 -75.653118 -588.20695 -390.30789 0 1451900 -390.31425 -390.31425 8.3998217 24.429127 13.186809 -12.416471 -390.31425 0 1452000 -390.3149 -390.3149 -1.6065857 1.2818393 1.8468198 -7.9484163 -390.3149 0 1452100 -390.31493 -390.31493 -0.62549772 -0.65067459 -0.46930636 -0.7565122 -390.31493 0 1452200 -390.31493 -390.31493 -1.4611946 -1.351659 -0.98895644 -2.0429684 -390.31493 0 1452300 -390.31493 -390.31493 0.015586733 0.049091453 -0.080819873 0.078488618 -390.31493 0 1452400 -390.31493 -390.31493 0.0061404664 0.0041748002 0.0031917004 0.011054899 -390.31493 0 1452500 -390.31493 -390.31493 0.00033580006 0.0035546856 0.0027788674 -0.0053261528 -390.31493 0 1452600 -390.31493 -390.31493 1.0229238e-06 -2.1656024e-05 2.0246435e-05 4.4783602e-06 -390.31493 0 1452700 -390.31493 -390.31493 -2.791338e-07 -4.4574695e-07 -6.2543993e-07 2.337855e-07 -390.31493 0 1452800 -390.31493 -390.31493 -1.5973349e-08 -1.4379319e-08 -1.7665843e-08 -1.5874886e-08 -390.31493 0 1452900 -390.31493 -390.31493 1.4947024e-09 2.4375715e-09 2.5367809e-09 -4.9024506e-10 -390.31493 0 1452961 -390.31493 -390.31493 -3.5713366e-10 -3.4712433e-10 -2.1080175e-10 -5.1347491e-10 -390.31493 0 Loop time of 1.12628 on 1 procs for 1091 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307889488 -390.314928176 -390.314928176 Force two-norm initial, final = 0.76693 1.31455e-12 Force max component initial, final = 0.700798 6.11734e-13 Final line search alpha, max atom move = 1 6.11734e-13 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95957 | 0.95957 | 0.95957 | 0.0 | 85.20 Neigh | 0.037239 | 0.037239 | 0.037239 | 0.0 | 3.31 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 2.80 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.11 Other | | 0.09654 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 85 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 : 1452961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452961 -390.36186 -390.36186 -356.24039 -193.85433 -83.031741 -791.83509 -390.36186 0 1453000 -390.37201 -390.37201 -7.0323819 0.42517515 -2.7685188 -18.753802 -390.37201 0 1453100 -390.37268 -390.37268 -4.9064615 5.3783185 -6.299723 -13.79798 -390.37268 0 1453200 -390.37271 -390.37271 -1.1054258 -0.4648186 -3.0143955 0.16293676 -390.37271 0 1453300 -390.37271 -390.37271 -0.92149303 -0.76178132 -0.42051292 -1.5821849 -390.37271 0 1453400 -390.37272 -390.37272 -0.25933155 -0.059493782 -0.61646229 -0.10203858 -390.37272 0 1453500 -390.37272 -390.37272 -0.30308062 -0.552499 0.051058537 -0.40780141 -390.37272 0 1453600 -390.37272 -390.37272 -0.16368577 -0.42406625 -0.07225704 0.0052659935 -390.37272 0 1453700 -390.37272 -390.37272 0.004260324 -0.053367531 -0.073153067 0.13930157 -390.37272 0 1453800 -390.37272 -390.37272 -0.12781789 -0.15721823 -0.062598202 -0.16363724 -390.37272 0 1453900 -390.37272 -390.37272 -0.024891616 -0.015369445 -0.035531217 -0.023774185 -390.37272 0 1454000 -390.37272 -390.37272 -0.0037607602 -0.0057056511 0.00033193776 -0.0059085672 -390.37272 0 1454100 -390.37272 -390.37272 1.0231387e-05 3.0673171e-06 1.7897525e-06 2.5837091e-05 -390.37272 0 1454200 -390.37272 -390.37272 4.352269e-07 6.1323404e-07 -7.5792779e-08 7.6823943e-07 -390.37272 0 1454204 -390.37272 -390.37272 -1.1670655e-05 -2.5834978e-05 1.6846108e-06 -1.0861598e-05 -390.37272 0 Loop time of 1.37205 on 1 procs for 1243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361855027 -390.372715255 -390.372715255 Force two-norm initial, final = 1.01058 3.37481e-08 Force max component initial, final = 0.942748 3.07376e-08 Final line search alpha, max atom move = 1 3.07376e-08 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 84.04 Neigh | 0.060721 | 0.060721 | 0.060721 | 0.0 | 4.43 Comm | 0.038911 | 0.038911 | 0.038911 | 0.0 | 2.84 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.11 Other | | 0.1176 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454204 -390.43346 -390.43346 -229.58128 -26.686167 -45.149994 -616.90767 -390.43346 0 1454300 -390.43862 -390.43862 -10.668 -24.02552 -12.735839 4.7573598 -390.43862 0 1454400 -390.43864 -390.43864 -0.55259222 -2.0489844 4.3175401 -3.9263324 -390.43864 0 1454500 -390.43864 -390.43864 0.26485777 0.29138389 0.21221488 0.29097455 -390.43864 0 1454600 -390.43864 -390.43864 0.72064027 -1.1241167 1.8137758 1.4722617 -390.43864 0 1454700 -390.43864 -390.43864 0.093785853 0.049047706 0.050465941 0.18184391 -390.43864 0 1454800 -390.43864 -390.43864 0.013769215 0.014712261 0.021215728 0.0053796565 -390.43864 0 1454900 -390.43864 -390.43864 0.0020425087 0.0014051187 0.0050973872 -0.0003749797 -390.43864 0 1455000 -390.43864 -390.43864 4.4129049e-05 6.2724187e-05 -1.7880681e-05 8.7543641e-05 -390.43864 0 1455030 -390.43864 -390.43864 7.0355172e-05 0.00011158409 2.2798855e-05 7.6682571e-05 -390.43864 0 Loop time of 0.883683 on 1 procs for 826 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433462091 -390.438644186 -390.438644186 Force two-norm initial, final = 0.766142 8.09165e-07 Force max component initial, final = 0.733959 1.8981e-07 Final line search alpha, max atom move = 1 1.8981e-07 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74636 | 0.74636 | 0.74636 | 0.0 | 84.46 Neigh | 0.035596 | 0.035596 | 0.035596 | 0.0 | 4.03 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 2.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07596 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 74 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 : 1455030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455030 -390.49524 -390.49524 -144.37731 -7.3221985 -2.3217948 -423.48794 -390.49524 0 1455100 -390.49746 -390.49746 -4.4008058 6.9938646 -6.6538417 -13.54244 -390.49746 0 1455200 -390.4975 -390.4975 2.2403753 1.4022945 2.6280631 2.6907682 -390.4975 0 1455300 -390.4975 -390.4975 -0.02973384 -0.075239007 -0.0099638889 -0.0039986237 -390.4975 0 1455400 -390.4975 -390.4975 0.021395736 0.19842041 -0.020952792 -0.11328041 -390.4975 0 1455500 -390.4975 -390.4975 0.00051550524 -0.00222819 0.0030499699 0.00072473589 -390.4975 0 1455600 -390.4975 -390.4975 0.00011956944 -0.0013196982 0.0012714631 0.00040694348 -390.4975 0 1455700 -390.4975 -390.4975 0.00032750671 0.00032978388 0.00016335104 0.00048938522 -390.4975 0 1455800 -390.4975 -390.4975 1.3996011e-06 1.3305682e-06 1.3584247e-06 1.5098106e-06 -390.4975 0 1455900 -390.4975 -390.4975 -7.8304566e-08 -1.3076641e-07 1.8141448e-08 -1.2228873e-07 -390.4975 0 1456000 -390.4975 -390.4975 -1.910865e-08 -1.611114e-08 -2.5210557e-08 -1.6004252e-08 -390.4975 0 1456100 -390.4975 -390.4975 -1.5479958e-12 3.9674964e-10 -1.0991603e-09 6.9776669e-10 -390.4975 0 1456135 -390.4975 -390.4975 -9.8492253e-11 -5.8877066e-10 -2.0179991e-10 4.9509382e-10 -390.4975 0 Loop time of 1.13741 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495235367 -390.497501693 -390.497501693 Force two-norm initial, final = 0.52485 1.27327e-12 Force max component initial, final = 0.50366 7.00019e-13 Final line search alpha, max atom move = 1 7.00019e-13 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98234 | 0.98234 | 0.98234 | 0.0 | 86.37 Neigh | 0.024572 | 0.024572 | 0.024572 | 0.0 | 2.16 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 2.71 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.10 Other | | 0.0983 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1456135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456135 -390.54189 -390.54189 -81.811534 -26.779529 35.44382 -254.09889 -390.54189 0 1456200 -390.54266 -390.54266 8.5684335 7.629283 9.8489404 8.227077 -390.54266 0 1456300 -390.54269 -390.54269 0.12250418 0.18436371 0.13621927 0.046929569 -390.54269 0 1456400 -390.54269 -390.54269 0.34845222 0.37954837 0.36580309 0.3000052 -390.54269 0 1456500 -390.54269 -390.54269 0.032638382 0.033737418 0.031596148 0.032581579 -390.54269 0 1456600 -390.54269 -390.54269 0.00051312756 0.0090096222 0.010673515 -0.018143754 -390.54269 0 1456700 -390.54269 -390.54269 0.003414921 0.0036710711 0.0040215269 0.0025521651 -390.54269 0 1456800 -390.54269 -390.54269 0.003707108 0.0036702404 0.0043392766 0.0031118071 -390.54269 0 1456900 -390.54269 -390.54269 5.4168943e-05 7.7743311e-05 7.0746597e-05 1.4016922e-05 -390.54269 0 1457000 -390.54269 -390.54269 6.7261443e-07 -1.4522301e-06 2.3730905e-07 3.2327643e-06 -390.54269 0 1457100 -390.54269 -390.54269 1.1435262e-07 2.9469476e-07 8.6461502e-09 3.9716937e-08 -390.54269 0 1457136 -390.54269 -390.54269 -2.8504349e-09 -2.6160496e-09 -3.3669476e-09 -2.5683074e-09 -390.54269 0 Loop time of 1.04263 on 1 procs for 1001 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 = -390.541888673 -390.542686417 -390.542686417 Force two-norm initial, final = 0.319063 7.7708e-12 Force max component initial, final = 0.302143 4.00275e-12 Final line search alpha, max atom move = 1 4.00275e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90877 | 0.90877 | 0.90877 | 0.0 | 87.16 Neigh | 0.01668 | 0.01668 | 0.01668 | 0.0 | 1.60 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 2.64 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.10 Other | | 0.08839 | | | 8.48 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1457136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457136 -390.57169 -390.57169 -4.412259 6.823942 70.424658 -90.485377 -390.57169 0 1457200 -390.57177 -390.57177 6.3399666 10.471884 4.10853 4.4394855 -390.57177 0 1457300 -390.57177 -390.57177 -0.19467036 -0.41597806 -0.10002908 -0.068003927 -390.57177 0 1457400 -390.57177 -390.57177 -0.042251665 -0.025510337 -0.047989517 -0.053255143 -390.57177 0 1457500 -390.57177 -390.57177 -0.011865209 -0.0090194691 -0.013131047 -0.01344511 -390.57177 0 1457509 -390.57177 -390.57177 0.0084377418 0.065522296 -0.02690061 -0.013308462 -390.57177 0 Loop time of 0.391206 on 1 procs for 373 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 = -390.571685516 -390.571772209 -390.571772209 Force two-norm initial, final = 0.139064 8.65576e-05 Force max component initial, final = 0.107582 7.79015e-05 Final line search alpha, max atom move = 1 7.79015e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34162 | 0.34162 | 0.34162 | 0.0 | 87.33 Neigh | 0.005749 | 0.005749 | 0.005749 | 0.0 | 1.47 Comm | 0.010251 | 0.010251 | 0.010251 | 0.0 | 2.62 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.10 Other | | 0.0331 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1457509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457509 -390.58436 -390.58436 53.287075 25.841377 92.529188 41.49066 -390.58436 0 1457600 -390.58442 -390.58442 0.20122282 -0.36539247 0.92387286 0.04518808 -390.58442 0 1457700 -390.58442 -390.58442 0.033793756 0.15680856 -0.42280615 0.36737886 -390.58442 0 1457800 -390.58442 -390.58442 0.049752894 0.25425949 0.0050340573 -0.11003487 -390.58442 0 1457900 -390.58442 -390.58442 -0.0026177768 -0.055226027 0.074156481 -0.026783785 -390.58442 0 1458000 -390.58442 -390.58442 -0.0039631028 -0.0046955076 -0.0034287838 -0.003765017 -390.58442 0 1458100 -390.58442 -390.58442 -0.0016764697 -0.0024560653 -0.0011351257 -0.001438218 -390.58442 0 1458200 -390.58442 -390.58442 -3.4587394e-05 -3.3972354e-05 -8.1920099e-05 1.2130269e-05 -390.58442 0 1458300 -390.58442 -390.58442 -8.3513876e-08 -8.2507684e-08 -8.6109822e-08 -8.1924122e-08 -390.58442 0 1458400 -390.58442 -390.58442 -2.0866227e-09 -3.5042755e-09 -2.3614437e-09 -3.9414896e-10 -390.58442 0 1458410 -390.58442 -390.58442 -2.9597553e-09 -1.1565248e-09 -5.0712046e-09 -2.6515365e-09 -390.58442 0 Loop time of 0.921163 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.58435652 -390.584421142 -390.584421142 Force two-norm initial, final = 0.127434 7.65953e-12 Force max component initial, final = 0.110011 6.02916e-12 Final line search alpha, max atom move = 1 6.02916e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81201 | 0.81201 | 0.81201 | 0.0 | 88.15 Neigh | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.22 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 2.65 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.11 Other | | 0.0815 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1458410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458410 -390.57942 -390.57942 80.84627 -4.60293 104.82337 142.31837 -390.57942 0 1458500 -390.57985 -390.57985 -7.3186057 -11.600049 -10.747341 0.39157271 -390.57985 0 1458600 -390.57985 -390.57985 -0.25778605 0.081303596 -0.4911262 -0.36353555 -390.57985 0 1458700 -390.57985 -390.57985 -0.0014774682 -0.0039754743 -0.0055566648 0.0050997345 -390.57985 0 1458800 -390.57985 -390.57985 -0.00028836273 -0.00029696126 -0.00027448263 -0.00029364429 -390.57985 0 1458900 -390.57985 -390.57985 -1.9534165e-07 -3.2866421e-06 3.4909549e-06 -7.9033769e-07 -390.57985 0 1459000 -390.57985 -390.57985 1.5484372e-08 1.9166455e-08 1.5248833e-08 1.2037828e-08 -390.57985 0 1459088 -390.57985 -390.57985 -7.8432217e-09 1.032915e-08 -6.7873772e-09 -2.7071438e-08 -390.57985 0 Loop time of 0.707308 on 1 procs for 678 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 = -390.579422292 -390.57985055 -390.57985055 Force two-norm initial, final = 0.221316 3.56829e-11 Force max component initial, final = 0.169219 3.2189e-11 Final line search alpha, max atom move = 1 3.2189e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61092 | 0.61092 | 0.61092 | 0.0 | 86.37 Neigh | 0.014568 | 0.014568 | 0.014568 | 0.0 | 2.06 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.72 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.06164 | | | 8.71 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 34 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 : 1459088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459088 -390.55598 -390.55598 116.90188 -13.572251 109.13179 255.14609 -390.55598 0 1459100 -390.55696 -390.55696 28.963372 12.294203 44.905531 29.690382 -390.55696 0 1459200 -390.55712 -390.55712 1.5284935 0.48888666 2.3151176 1.7814761 -390.55712 0 1459300 -390.55712 -390.55712 0.0043988116 -0.00037049212 -0.00065826112 0.014225188 -390.55712 0 1459400 -390.55712 -390.55712 -0.013970459 0.025602147 -0.056182233 -0.01133129 -390.55712 0 1459500 -390.55712 -390.55712 -0.0022213531 0.0045802353 -0.0082043329 -0.0030399617 -390.55712 0 1459555 -390.55712 -390.55712 1.1048224e-05 1.3050723e-05 9.4875036e-06 1.0606446e-05 -390.55712 0 Loop time of 0.465992 on 1 procs for 467 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.555977563 -390.557121898 -390.557121898 Force two-norm initial, final = 0.347774 3.74187e-08 Force max component initial, final = 0.303407 1.55241e-08 Final line search alpha, max atom move = 1 1.55241e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40148 | 0.40148 | 0.40148 | 0.0 | 86.16 Neigh | 0.010584 | 0.010584 | 0.010584 | 0.0 | 2.27 Comm | 0.012906 | 0.012906 | 0.012906 | 0.0 | 2.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.11 Other | | 0.04042 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1459555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459555 -390.51773 -390.51773 183.0238 53.164708 96.230118 399.67658 -390.51773 0 1459600 -390.52024 -390.52024 -0.96158152 -40.537446 6.8597978 30.792904 -390.52024 0 1459700 -390.52037 -390.52037 -0.024509296 0.12688641 1.2769191 -1.4773334 -390.52037 0 1459800 -390.52037 -390.52037 0.16423739 -1.0420369 0.83716349 0.69758557 -390.52037 0 1459900 -390.52038 -390.52038 -0.04630509 0.59178559 -0.98160805 0.25090719 -390.52038 0 1460000 -390.52038 -390.52038 0.020055882 0.0048259394 0.020487253 0.034854453 -390.52038 0 1460100 -390.52038 -390.52038 0.021911941 0.0098259291 0.020969398 0.034940495 -390.52038 0 1460200 -390.52038 -390.52038 -0.0059277737 -0.0043298054 -0.0029711432 -0.010482373 -390.52038 0 1460300 -390.52038 -390.52038 3.1564888e-06 -6.3443164e-05 6.1998286e-05 1.0914345e-05 -390.52038 0 1460400 -390.52038 -390.52038 -3.1486088e-08 -2.6439255e-08 -4.5294683e-08 -2.2724326e-08 -390.52038 0 1460500 -390.52038 -390.52038 -9.4457534e-09 -3.6949425e-09 -1.3007515e-08 -1.1634803e-08 -390.52038 0 1460598 -390.52038 -390.52038 6.6680653e-09 9.3864549e-09 3.0336134e-09 7.5841277e-09 -390.52038 0 Loop time of 1.02431 on 1 procs for 1043 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 = -390.517725901 -390.520375849 -390.520375849 Force two-norm initial, final = 0.516838 1.65942e-11 Force max component initial, final = 0.475352 1.11678e-11 Final line search alpha, max atom move = 1 1.11678e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87394 | 0.87394 | 0.87394 | 0.0 | 85.32 Neigh | 0.032532 | 0.032532 | 0.032532 | 0.0 | 3.18 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.10 Other | | 0.08778 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460598 -390.47638 -390.47638 246.51143 119.56677 75.222849 544.74468 -390.47638 0 1460600 -390.47662 -390.47662 -24.714651 11.169686 19.783872 -105.09751 -390.47662 0 1460700 -390.48159 -390.48159 -4.3470646 -3.3112636 -6.924814 -2.8051161 -390.48159 0 1460800 -390.48161 -390.48161 0.083420012 0.11935506 -0.1004714 0.23137638 -390.48161 0 1460900 -390.48161 -390.48161 0.17088213 0.19327438 -0.035501422 0.35487342 -390.48161 0 1461000 -390.48161 -390.48161 -0.025507236 -0.007157257 0.042730703 -0.11209515 -390.48161 0 1461100 -390.48161 -390.48161 -0.036712797 -0.11783906 -0.044487483 0.052188151 -390.48161 0 1461200 -390.48161 -390.48161 -0.019025166 -0.0075960073 -0.013508433 -0.035971058 -390.48161 0 1461244 -390.48161 -390.48161 0.0087936187 0.0089291616 0.0075779086 0.0098737858 -390.48161 0 Loop time of 0.670373 on 1 procs for 646 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476379412 -390.481612124 -390.481612124 Force two-norm initial, final = 0.698716 1.87671e-05 Force max component initial, final = 0.64807 1.17459e-05 Final line search alpha, max atom move = 1 1.17459e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55766 | 0.55766 | 0.55766 | 0.0 | 83.19 Neigh | 0.036108 | 0.036108 | 0.036108 | 0.0 | 5.39 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 2.93 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.11 Other | | 0.05609 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 85 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 : 1461244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461244 -390.44718 -390.44718 276.09589 176.4635 50.225724 601.59843 -390.44718 0 1461300 -390.45313 -390.45313 2.6922055 1.9631331 8.461937 -2.3484536 -390.45313 0 1461400 -390.45332 -390.45332 -0.44152015 0.97543038 -1.5077423 -0.79224854 -390.45332 0 1461500 -390.45333 -390.45333 0.44428208 0.20512861 1.4489138 -0.32119615 -390.45333 0 1461600 -390.45333 -390.45333 0.133921 -2.8387509 1.7962522 1.4442618 -390.45333 0 1461700 -390.45333 -390.45333 -0.0030729778 -0.0022845242 -0.021698896 0.014764486 -390.45333 0 1461800 -390.45333 -390.45333 -0.0048671991 -0.042047002 0.0046330997 0.022812305 -390.45333 0 1461900 -390.45333 -390.45333 -0.0054465809 -0.0093318291 -0.0025465244 -0.0044613894 -390.45333 0 1461916 -390.45333 -390.45333 -0.0046822963 -0.0061126937 -0.0032723212 -0.004661874 -390.45333 0 Loop time of 0.720648 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44718134 -390.453330131 -390.453330131 Force two-norm initial, final = 0.778031 1.1202e-05 Force max component initial, final = 0.716029 7.27815e-06 Final line search alpha, max atom move = 1 7.27815e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59137 | 0.59137 | 0.59137 | 0.0 | 82.06 Neigh | 0.046082 | 0.046082 | 0.046082 | 0.0 | 6.39 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 2.96 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.10 Other | | 0.06095 | | | 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: 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 = 101 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 : 1461916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461916 -390.42812 -390.42812 114.00694 45.14932 8.7850139 288.08648 -390.42812 0 1462000 -390.42923 -390.42923 -1.4265756 -2.12338 -0.68307732 -1.4732695 -390.42923 0 1462100 -390.42923 -390.42923 0.089111445 0.59911271 -0.30184807 -0.029930309 -390.42923 0 1462200 -390.42923 -390.42923 -0.35520417 -0.31978397 -0.31276659 -0.43306195 -390.42923 0 1462300 -390.42923 -390.42923 0.053806932 -0.20934514 0.12846847 0.24229747 -390.42923 0 1462400 -390.42923 -390.42923 0.0038856912 0.0070625399 0.0015054982 0.0030890356 -390.42923 0 1462500 -390.42923 -390.42923 0.0028062159 0.0037698258 0.0021684206 0.0024804015 -390.42923 0 1462600 -390.42923 -390.42923 6.8091266e-05 8.5013033e-05 4.03687e-05 7.8892065e-05 -390.42923 0 1462700 -390.42923 -390.42923 -2.3582764e-07 -1.4709638e-07 -3.0190673e-07 -2.5847981e-07 -390.42923 0 1462800 -390.42923 -390.42923 -1.4011668e-09 -8.4015977e-10 -1.2765059e-09 -2.0868347e-09 -390.42923 0 1462868 -390.42923 -390.42923 2.7031326e-09 6.9565296e-09 2.0662754e-09 -9.1340708e-10 -390.42923 0 Loop time of 0.991845 on 1 procs for 952 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 = -390.428118101 -390.429234119 -390.429234119 Force two-norm initial, final = 0.36123 9.68836e-12 Force max component initial, final = 0.343053 8.28518e-12 Final line search alpha, max atom move = 1 8.28518e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85245 | 0.85245 | 0.85245 | 0.0 | 85.95 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 2.53 Comm | 0.027323 | 0.027323 | 0.027323 | 0.0 | 2.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.11 Other | | 0.08574 | | | 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: 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 = 54 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 : 1462868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462868 -390.39957 -390.39957 2.1728499 -65.809126 -14.983911 87.311587 -390.39957 0 1462900 -390.39965 -390.39965 1.776075 0.17879432 6.9711309 -1.8217002 -390.39965 0 1463000 -390.39966 -390.39966 -0.12396426 -0.64293247 -0.64440023 0.91543992 -390.39966 0 1463100 -390.39966 -390.39966 0.067663543 0.10731684 0.052075932 0.043597861 -390.39966 0 1463163 -390.39966 -390.39966 -0.012608788 -0.026938949 -0.0069759909 -0.0039114247 -390.39966 0 Loop time of 0.305528 on 1 procs for 295 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399572576 -390.399660788 -390.399660788 Force two-norm initial, final = 0.134102 3.37656e-05 Force max component initial, final = 0.103988 3.2087e-05 Final line search alpha, max atom move = 1 3.2087e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26103 | 0.26103 | 0.26103 | 0.0 | 85.44 Neigh | 0.0095813 | 0.0095813 | 0.0095813 | 0.0 | 3.14 Comm | 0.0084231 | 0.0084231 | 0.0084231 | 0.0 | 2.76 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.11 Other | | 0.02611 | | | 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: 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 = 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 : 1463163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463163 -390.36546 -390.36546 -27.439898 -102.84483 -17.253861 37.778995 -390.36546 0 1463200 -390.36547 -390.36547 -0.0058788015 0.43364392 -0.38314839 -0.068131937 -390.36547 0 1463300 -390.36547 -390.36547 0.073018124 0.14609084 0.052792177 0.020171358 -390.36547 0 1463400 -390.36547 -390.36547 0.073293335 0.020394903 0.09634621 0.10313889 -390.36547 0 1463471 -390.36547 -390.36547 -0.0073989887 -0.008025886 -0.0082165571 -0.0059545229 -390.36547 0 Loop time of 0.297254 on 1 procs for 308 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.365459178 -390.365473001 -390.365473001 Force two-norm initial, final = 0.132164 2.07416e-05 Force max component initial, final = 0.122488 9.78544e-06 Final line search alpha, max atom move = 1 9.78544e-06 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.262 | 0.262 | 0.262 | 0.0 | 88.14 Neigh | 0.0019228 | 0.0019228 | 0.0019228 | 0.0 | 0.65 Comm | 0.0077536 | 0.0077536 | 0.0077536 | 0.0 | 2.61 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.11 Other | | 0.0252 | | | 8.48 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1463471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463471 -390.3314 -390.3314 -13.496916 -93.844151 -5.8882211 59.241625 -390.3314 0 1463500 -390.33142 -390.33142 -7.0449717 -10.646638 -6.1272117 -4.3610653 -390.33142 0 1463600 -390.33142 -390.33142 0.026778715 0.049181252 0.037485192 -0.0063302985 -390.33142 0 1463700 -390.33142 -390.33142 0.009604556 0.019052109 0.0048972345 0.0048643247 -390.33142 0 1463800 -390.33142 -390.33142 0.00039081778 -0.00052238663 0.0013521389 0.00034270109 -390.33142 0 1463900 -390.33142 -390.33142 -5.05166e-05 -4.8741519e-05 -4.6386727e-05 -5.6421555e-05 -390.33142 0 1464000 -390.33142 -390.33142 -6.7313694e-08 -8.5672284e-08 -4.128807e-08 -7.4980727e-08 -390.33142 0 1464100 -390.33142 -390.33142 8.5021174e-09 1.9071086e-08 9.9976817e-10 5.435498e-09 -390.33142 0 1464179 -390.33142 -390.33142 -1.0661062e-10 -3.2368806e-10 1.6053854e-10 -1.5668235e-10 -390.33142 0 Loop time of 0.693408 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331401656 -390.331423567 -390.331423567 Force two-norm initial, final = 0.132616 1.02861e-12 Force max component initial, final = 0.111764 3.85538e-13 Final line search alpha, max atom move = 1 3.85538e-13 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6089 | 0.6089 | 0.6089 | 0.0 | 87.81 Neigh | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.50 Comm | 0.018523 | 0.018523 | 0.018523 | 0.0 | 2.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.12 Other | | 0.06158 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1464179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464179 -390.30315 -390.30315 26.911299 -43.255255 9.4709748 114.51818 -390.30315 0 1464200 -390.30319 -390.30319 -14.97112 -15.989211 -31.431828 2.5076786 -390.30319 0 1464300 -390.30321 -390.30321 -0.17272865 0.0026837189 -0.14094355 -0.3799261 -390.30321 0 1464400 -390.30321 -390.30321 0.06239731 -0.25072582 0.27406112 0.16385663 -390.30321 0 1464500 -390.30321 -390.30321 0.044053286 -0.041667083 0.064569254 0.10925769 -390.30321 0 1464600 -390.30321 -390.30321 -0.063700345 -0.059461013 -0.20777452 0.076134494 -390.30321 0 1464700 -390.30321 -390.30321 -0.0010133071 -0.0025799409 -0.0018519635 0.0013919831 -390.30321 0 1464800 -390.30321 -390.30321 0.0020024016 0.0019065061 0.0018475752 0.0022531236 -390.30321 0 1464900 -390.30321 -390.30321 6.7820416e-05 0.00021587945 0.00016041903 -0.00017283723 -390.30321 0 1465000 -390.30321 -390.30321 2.052517e-08 -5.8361322e-07 4.5853541e-06 -3.9401653e-06 -390.30321 0 1465015 -390.30321 -390.30321 1.6507087e-06 2.225809e-06 1.3406397e-06 1.3856773e-06 -390.30321 0 Loop time of 0.812512 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303150627 -390.303208556 -390.303208556 Force two-norm initial, final = 0.146767 3.51499e-09 Force max component initial, final = 0.136383 2.65108e-09 Final line search alpha, max atom move = 1 2.65108e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70687 | 0.70687 | 0.70687 | 0.0 | 87.00 Neigh | 0.012306 | 0.012306 | 0.012306 | 0.0 | 1.51 Comm | 0.022163 | 0.022163 | 0.022163 | 0.0 | 2.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.11 Other | | 0.07012 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1465015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465015 -390.28543 -390.28543 78.721623 36.021217 21.34407 178.79958 -390.28543 0 1465100 -390.28559 -390.28559 -0.28177008 -2.8097699 0.03115886 1.9333007 -390.28559 0 1465200 -390.28559 -390.28559 0.073080556 0.086014221 0.14086083 -0.0076333817 -390.28559 0 1465300 -390.28559 -390.28559 -0.25777354 -0.3531731 -0.11735377 -0.30279374 -390.28559 0 1465400 -390.28559 -390.28559 0.0091552855 -0.16525754 -0.039583067 0.23230646 -390.28559 0 1465500 -390.28559 -390.28559 -0.053966096 -0.029288171 -0.10260184 -0.030008279 -390.28559 0 1465600 -390.28559 -390.28559 -0.0076253504 -0.0032570344 -0.018083463 -0.0015355538 -390.28559 0 1465700 -390.28559 -390.28559 0.0021180463 0.010111535 -0.0012664884 -0.0024909077 -390.28559 0 1465800 -390.28559 -390.28559 -0.0025596027 -0.00082872903 -0.0036121722 -0.0032379069 -390.28559 0 1465900 -390.28559 -390.28559 -1.2583307e-06 -1.3294678e-05 -2.4727919e-06 1.1992478e-05 -390.28559 0 1465907 -390.28559 -390.28559 -9.1813032e-06 -7.1022551e-06 -1.1085025e-05 -9.3566299e-06 -390.28559 0 Loop time of 0.874366 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285434158 -390.285593665 -390.285593665 Force two-norm initial, final = 0.21974 1.93062e-08 Force max component initial, final = 0.212946 1.32042e-08 Final line search alpha, max atom move = 1 1.32042e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74975 | 0.74975 | 0.74975 | 0.0 | 85.75 Neigh | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.60 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 2.79 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.11 Other | | 0.07629 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1465907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465907 -390.28069 -390.28069 123.71763 112.0239 32.095923 227.03308 -390.28069 0 1466000 -390.28098 -390.28098 6.9514659 10.459963 7.2244825 3.1699523 -390.28098 0 1466100 -390.28098 -390.28098 -0.0043382193 0.034321593 -0.40127438 0.35393813 -390.28098 0 1466200 -390.28098 -390.28098 0.17128752 0.17719233 0.17952411 0.15714612 -390.28098 0 1466300 -390.28098 -390.28098 0.0030438295 0.0044799866 0.014993336 -0.010341834 -390.28098 0 1466400 -390.28098 -390.28098 8.1049348e-05 0.00038247208 0.00030628355 -0.00044560759 -390.28098 0 1466500 -390.28098 -390.28098 0.00065700644 0.00048712208 0.00071500612 0.00076889112 -390.28098 0 1466542 -390.28098 -390.28098 0.0009124887 0.00080485977 0.00095521787 0.00097738847 -390.28098 0 Loop time of 0.654461 on 1 procs for 635 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.28068982 -390.280980529 -390.280980529 Force two-norm initial, final = 0.305367 2.04268e-06 Force max component initial, final = 0.270423 1.16419e-06 Final line search alpha, max atom move = 1 1.16419e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 85.12 Neigh | 0.019444 | 0.019444 | 0.019444 | 0.0 | 2.97 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 2.87 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.11 Other | | 0.05832 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1466542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466542 -390.28803 -390.28803 139.55834 144.63926 44.194872 229.8409 -390.28803 0 1466600 -390.2883 -390.2883 6.9229621 8.1769826 7.8196418 4.772262 -390.2883 0 1466700 -390.28833 -390.28833 2.0093126 5.0353233 0.17461375 0.81800077 -390.28833 0 1466800 -390.28833 -390.28833 1.8848874 0.75839829 1.1163689 3.7798951 -390.28833 0 1466900 -390.28833 -390.28833 -0.46304528 -1.4078585 0.26244057 -0.24371796 -390.28833 0 1467000 -390.28834 -390.28834 0.040680428 0.053401979 0.046104061 0.022535244 -390.28834 0 1467007 -390.28834 -390.28834 0.0023369893 0.030180996 -0.018185951 -0.0049840766 -390.28834 0 Loop time of 0.465278 on 1 procs for 465 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288025706 -390.288335433 -390.288335433 Force two-norm initial, final = 0.329187 5.78322e-05 Force max component initial, final = 0.273818 3.59588e-05 Final line search alpha, max atom move = 1 3.59588e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39061 | 0.39061 | 0.39061 | 0.0 | 83.95 Neigh | 0.021008 | 0.021008 | 0.021008 | 0.0 | 4.52 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 2.89 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.10 Other | | 0.03964 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1467007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467007 -390.3033 -390.3033 131.75776 136.76018 57.600076 200.91304 -390.3033 0 1467100 -390.30352 -390.30352 -0.54284903 -0.19366919 -0.67468594 -0.76019197 -390.30352 0 1467200 -390.30352 -390.30352 -0.12087366 -0.089690851 -0.22217294 -0.050757206 -390.30352 0 1467300 -390.30352 -390.30352 -0.092147086 -0.10609754 -0.16777577 -0.0025679519 -390.30352 0 1467400 -390.30352 -390.30352 -0.012805529 -0.022600199 -0.0027903153 -0.013026074 -390.30352 0 1467500 -390.30352 -390.30352 -0.0048316489 -0.0018671319 -0.0094459041 -0.0031819107 -390.30352 0 1467600 -390.30352 -390.30352 -1.7667054e-05 -2.3588722e-05 -1.7964619e-05 -1.144782e-05 -390.30352 0 1467700 -390.30352 -390.30352 -2.1143548e-05 -2.2033349e-05 -1.8407485e-05 -2.2989811e-05 -390.30352 0 1467737 -390.30352 -390.30352 3.7557059e-08 3.6112739e-07 -4.4153095e-07 1.9307474e-07 -390.30352 0 Loop time of 0.739372 on 1 procs for 730 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 = -390.303295924 -390.303522635 -390.303522635 Force two-norm initial, final = 0.298707 5.18086e-09 Force max component initial, final = 0.239405 1.12291e-09 Final line search alpha, max atom move = 1 1.12291e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63618 | 0.63618 | 0.63618 | 0.0 | 86.04 Neigh | 0.017313 | 0.017313 | 0.017313 | 0.0 | 2.34 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 2.88 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.12 Other | | 0.0636 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 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 : 1467737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467737 -390.32096 -390.32096 100.62527 101.09532 63.625184 137.15532 -390.32096 0 1467800 -390.32105 -390.32105 -0.069444463 -1.3984088 0.054672882 1.1354026 -390.32105 0 1467900 -390.32105 -390.32105 0.088849477 -0.47005485 1.0099186 -0.2733153 -390.32105 0 1468000 -390.32105 -390.32105 0.12754258 0.0039028178 0.14285964 0.2358653 -390.32105 0 1468100 -390.32105 -390.32105 -0.038783616 0.083684393 -0.17630288 -0.023732364 -390.32105 0 1468181 -390.32105 -390.32105 0.0017628441 0.0012449925 0.0047931914 -0.00074965171 -390.32105 0 Loop time of 0.455021 on 1 procs for 444 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 = -390.320960441 -390.321050112 -390.321050112 Force two-norm initial, final = 0.217287 6.14505e-06 Force max component initial, final = 0.163464 5.71346e-06 Final line search alpha, max atom move = 1 5.71346e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38687 | 0.38687 | 0.38687 | 0.0 | 85.02 Neigh | 0.014832 | 0.014832 | 0.014832 | 0.0 | 3.26 Comm | 0.01326 | 0.01326 | 0.01326 | 0.0 | 2.91 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.10 Other | | 0.03953 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1468181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468181 -390.33606 -390.33606 37.496184 39.594206 52.973929 19.920415 -390.33606 0 1468200 -390.33611 -390.33611 -0.648416 -1.213817 -0.14902017 -0.58241083 -390.33611 0 1468300 -390.33611 -390.33611 -0.032043159 -0.010411714 -0.045430864 -0.040286901 -390.33611 0 1468400 -390.33611 -390.33611 -0.051543266 -0.12845397 -0.086220924 0.060045099 -390.33611 0 1468500 -390.33611 -390.33611 -0.030948898 -0.047277996 -0.05541212 0.0098434222 -390.33611 0 1468600 -390.33611 -390.33611 -0.00011619142 -0.00011570969 -0.00016538339 -6.7481194e-05 -390.33611 0 1468700 -390.33611 -390.33611 -1.8735505e-05 -2.3170415e-05 -1.8358476e-05 -1.4677625e-05 -390.33611 0 1468800 -390.33611 -390.33611 -3.7357027e-07 -1.2413682e-08 -1.9716249e-06 8.6332778e-07 -390.33611 0 1468900 -390.33611 -390.33611 -3.7077883e-08 -5.8107716e-08 -7.6104808e-08 2.2978875e-08 -390.33611 0 1469000 -390.33611 -390.33611 -4.2032171e-10 -2.5080731e-09 8.9438258e-11 1.1576697e-09 -390.33611 0 1469031 -390.33611 -390.33611 -8.5800369e-10 -1.5404706e-09 -1.0931465e-09 5.9606041e-11 -390.33611 0 Loop time of 0.805769 on 1 procs for 850 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33605562 -390.336111786 -390.336111786 Force two-norm initial, final = 0.0868014 2.66152e-12 Force max component initial, final = 0.0631441 1.83626e-12 Final line search alpha, max atom move = 1 1.83626e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70771 | 0.70771 | 0.70771 | 0.0 | 87.83 Neigh | 0.0046918 | 0.0046918 | 0.0046918 | 0.0 | 0.58 Comm | 0.022505 | 0.022505 | 0.022505 | 0.0 | 2.79 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.11 Other | | 0.06985 | | | 8.67 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: 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 = 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 : 1469031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469031 -390.34692 -390.34692 -76.184263 -60.562152 20.658738 -188.64937 -390.34692 0 1469100 -390.34796 -390.34796 -3.9408932 -12.234378 2.6385926 -2.2268944 -390.34796 0 1469200 -390.34799 -390.34799 -2.2075672 -7.108639 5.7824811 -5.2965437 -390.34799 0 1469300 -390.34799 -390.34799 -0.15179594 -0.42039593 0.040871405 -0.075863289 -390.34799 0 1469400 -390.34799 -390.34799 0.074727093 0.085743055 0.068681871 0.069756354 -390.34799 0 1469500 -390.34799 -390.34799 -0.0094982118 -0.029395937 -0.026757403 0.027658705 -390.34799 0 1469600 -390.34799 -390.34799 -0.00054992265 -0.001677736 -0.00010793141 0.00013589948 -390.34799 0 1469626 -390.34799 -390.34799 -0.0021353045 -0.0034135501 -0.0013689922 -0.0016233714 -390.34799 0 Loop time of 0.599563 on 1 procs for 595 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 = -390.346922436 -390.347989663 -390.347989663 Force two-norm initial, final = 0.25188 7.63529e-06 Force max component initial, final = 0.224875 4.06837e-06 Final line search alpha, max atom move = 1 4.06837e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50337 | 0.50337 | 0.50337 | 0.0 | 83.96 Neigh | 0.026427 | 0.026427 | 0.026427 | 0.0 | 4.41 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 2.87 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05183 | | | 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: 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 = 60 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 : 1469626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469626 -390.36151 -390.36151 -262.1328 -209.17829 -36.066287 -541.15382 -390.36151 0 1469700 -390.36924 -390.36924 -6.5398516 -9.3117132 -11.051682 0.74383993 -390.36924 0 1469800 -390.36949 -390.36949 -0.64500387 1.325261 -0.073743495 -3.1865291 -390.36949 0 1469900 -390.36949 -390.36949 0.89407368 0.15865937 1.3897911 1.1337706 -390.36949 0 1470000 -390.3695 -390.3695 -0.089507232 -0.049058446 -0.11024261 -0.10922064 -390.3695 0 1470100 -390.3695 -390.3695 0.22199958 0.033115843 0.12683385 0.50604905 -390.3695 0 1470200 -390.3695 -390.3695 0.068329446 0.16682171 0.053215531 -0.015048906 -390.3695 0 1470300 -390.3695 -390.3695 0.027453317 0.056447874 0.025307814 0.00060426397 -390.3695 0 1470400 -390.3695 -390.3695 0.055200651 0.058699237 0.07510608 0.031796637 -390.3695 0 1470500 -390.3695 -390.3695 0.00053457741 0.00078002396 0.00095307414 -0.00012936587 -390.3695 0 1470600 -390.3695 -390.3695 2.0938725e-05 5.3897874e-05 7.0604604e-06 1.8578412e-06 -390.3695 0 1470700 -390.3695 -390.3695 -1.5406072e-07 -1.7133733e-06 -1.4741245e-06 2.7253157e-06 -390.3695 0 1470800 -390.3695 -390.3695 2.4013949e-09 1.5064914e-09 6.0359062e-09 -3.3821302e-10 -390.3695 0 1470853 -390.3695 -390.3695 -2.5063886e-08 -1.1627799e-08 -3.562856e-08 -2.7935298e-08 -390.3695 0 Loop time of 1.26288 on 1 procs for 1227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361514748 -390.369495852 -390.369495852 Force two-norm initial, final = 0.718284 5.59805e-11 Force max component initial, final = 0.644925 4.24165e-11 Final line search alpha, max atom move = 1 4.24165e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 84.63 Neigh | 0.042637 | 0.042637 | 0.042637 | 0.0 | 3.38 Comm | 0.036484 | 0.036484 | 0.036484 | 0.0 | 2.89 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.11 Other | | 0.1134 | | | 8.98 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: 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 = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470853 -390.4013 -390.4013 -292.99296 -183.05935 -94.850481 -601.06906 -390.4013 0 1470900 -390.4079 -390.4079 18.293953 -33.557801 20.275019 68.164641 -390.4079 0 1471000 -390.40839 -390.40839 1.2876024 1.0699512 0.65496269 2.1378932 -390.40839 0 1471100 -390.40839 -390.40839 -0.81699637 0.011832531 -1.1002499 -1.3625717 -390.40839 0 1471200 -390.40839 -390.40839 -0.23080389 -0.0043086086 -0.21520827 -0.47289481 -390.40839 0 1471300 -390.40839 -390.40839 0.012751393 0.014418248 0.019279297 0.0045566347 -390.40839 0 1471400 -390.40839 -390.40839 0.058239535 0.098233192 0.056502674 0.019982738 -390.40839 0 1471500 -390.40839 -390.40839 0.0028718713 0.0075465172 -0.0023248749 0.0033939715 -390.40839 0 1471600 -390.40839 -390.40839 -3.0358034e-05 0.00030701185 0.00028607348 -0.00068415943 -390.40839 0 1471700 -390.40839 -390.40839 -7.2971583e-08 1.7036267e-06 -2.5047042e-06 5.8216268e-07 -390.40839 0 1471795 -390.40839 -390.40839 2.5265618e-08 2.5935991e-08 3.2161386e-08 1.7699479e-08 -390.40839 0 Loop time of 0.928135 on 1 procs for 942 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 = -390.401301621 -390.4083936 -390.4083936 Force two-norm initial, final = 0.783787 6.69108e-11 Force max component initial, final = 0.715752 3.82693e-11 Final line search alpha, max atom move = 1 3.82693e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78679 | 0.78679 | 0.78679 | 0.0 | 84.77 Neigh | 0.030437 | 0.030437 | 0.030437 | 0.0 | 3.28 Comm | 0.027177 | 0.027177 | 0.027177 | 0.0 | 2.93 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.11 Other | | 0.08251 | | | 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: 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 = 73 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 : 1471795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471795 -390.44556 -390.44556 -207.43987 -59.961369 -123.16489 -439.19336 -390.44556 0 1471800 -390.4472 -390.4472 -91.866606 -433.65442 -119.88994 277.94455 -390.4472 0 1471900 -390.4485 -390.4485 -15.136492 -5.6129895 -21.092007 -18.704479 -390.4485 0 1472000 -390.44852 -390.44852 0.98138054 2.420364 0.99094606 -0.46716839 -390.44852 0 1472100 -390.44852 -390.44852 0.10930578 -0.032246765 0.18250423 0.17765988 -390.44852 0 1472200 -390.44852 -390.44852 -0.080928957 -0.071251958 -0.064979536 -0.10655538 -390.44852 0 1472300 -390.44852 -390.44852 -0.033289522 -0.049902037 -0.028164814 -0.021801715 -390.44852 0 1472400 -390.44852 -390.44852 -7.8778799e-05 -0.00025002396 2.5141736e-05 -1.1454175e-05 -390.44852 0 1472500 -390.44852 -390.44852 2.9638161e-06 -2.8454961e-06 6.6938151e-06 5.0431292e-06 -390.44852 0 1472600 -390.44852 -390.44852 -3.3920127e-09 -1.9810331e-08 5.6223367e-09 4.0119561e-09 -390.44852 0 1472700 -390.44852 -390.44852 -2.1341561e-08 -1.1995949e-08 -2.3737161e-08 -2.8291575e-08 -390.44852 0 1472800 -390.44852 -390.44852 1.487103e-09 -9.1436304e-12 2.5288175e-09 1.9416352e-09 -390.44852 0 1472843 -390.44852 -390.44852 4.5098709e-10 6.6454652e-10 1.1050777e-09 -4.1666299e-10 -390.44852 0 Loop time of 1.07558 on 1 procs for 1048 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 = -390.445555717 -390.448524928 -390.448524928 Force two-norm initial, final = 0.566975 1.96796e-12 Force max component initial, final = 0.522639 1.31464e-12 Final line search alpha, max atom move = 1 1.31464e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90423 | 0.90423 | 0.90423 | 0.0 | 84.07 Neigh | 0.041789 | 0.041789 | 0.041789 | 0.0 | 3.89 Comm | 0.031915 | 0.031915 | 0.031915 | 0.0 | 2.97 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.11 Other | | 0.09622 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 85 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 : 1472843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472843 -390.47665 -390.47665 -136.9484 10.851263 -124.7072 -296.98925 -390.47665 0 1472900 -390.4778 -390.4778 0.38267161 1.6690597 -0.12499918 -0.39604565 -390.4778 0 1473000 -390.47785 -390.47785 2.2947263 1.1807133 3.2056517 2.497814 -390.47785 0 1473100 -390.47785 -390.47785 0.33655543 -0.52836978 0.9903722 0.54766386 -390.47785 0 1473200 -390.47785 -390.47785 0.085412347 0.068262436 0.10849623 0.079478376 -390.47785 0 1473300 -390.47785 -390.47785 0.0012308992 0.00016221724 0.002087374 0.0014431064 -390.47785 0 1473400 -390.47785 -390.47785 1.5321167e-06 9.084452e-07 6.6784458e-06 -2.9905409e-06 -390.47785 0 1473500 -390.47785 -390.47785 9.6379419e-07 1.1385837e-06 7.8777396e-07 9.6502493e-07 -390.47785 0 1473580 -390.47785 -390.47785 -4.4451608e-08 1.383711e-07 1.6533069e-07 -4.3705661e-07 -390.47785 0 Loop time of 0.70139 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476647081 -390.477852548 -390.477852548 Force two-norm initial, final = 0.395405 5.81876e-10 Force max component initial, final = 0.353281 5.19918e-10 Final line search alpha, max atom move = 1 5.19918e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59391 | 0.59391 | 0.59391 | 0.0 | 84.68 Neigh | 0.025127 | 0.025127 | 0.025127 | 0.0 | 3.58 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 2.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.10 Other | | 0.06109 | | | 8.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 59 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 : 1473580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473580 -390.49296 -390.49296 -102.67523 -15.072195 -107.67269 -185.2808 -390.49296 0 1473600 -390.49332 -390.49332 -7.4338191 -19.241145 2.1197768 -5.1800892 -390.49332 0 1473700 -390.49338 -390.49338 6.3125237 8.3438336 9.3881092 1.2056284 -390.49338 0 1473800 -390.49338 -390.49338 -0.10168298 -0.071228995 -0.0701439 -0.16367606 -390.49338 0 1473900 -390.49338 -390.49338 -0.0029124512 -0.0004345196 -0.00055195561 -0.0077508784 -390.49338 0 1474000 -390.49338 -390.49338 0.00027806169 0.00030893471 0.00020156958 0.00032368077 -390.49338 0 1474100 -390.49338 -390.49338 9.0366848e-07 -6.6254855e-07 1.9508394e-06 1.4227146e-06 -390.49338 0 1474200 -390.49338 -390.49338 4.9088579e-08 9.6448453e-08 1.66564e-07 -1.1574671e-07 -390.49338 0 1474300 -390.49338 -390.49338 -1.4873318e-09 -1.5375564e-09 -2.2540326e-09 -6.7040637e-10 -390.49338 0 1474325 -390.49338 -390.49338 2.0612518e-10 -1.5914836e-10 6.0310932e-10 1.7441457e-10 -390.49338 0 Loop time of 0.715715 on 1 procs for 745 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492964563 -390.493381494 -390.493381494 Force two-norm initial, final = 0.26185 2.83862e-12 Force max component initial, final = 0.220347 9.51683e-13 Final line search alpha, max atom move = 1 9.51683e-13 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61759 | 0.61759 | 0.61759 | 0.0 | 86.29 Neigh | 0.014659 | 0.014659 | 0.014659 | 0.0 | 2.05 Comm | 0.019938 | 0.019938 | 0.019938 | 0.0 | 2.79 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.12 Other | | 0.06251 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1474325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474325 -390.4948 -390.4948 -51.959327 -19.909661 -81.430339 -54.53798 -390.4948 0 1474400 -390.49483 -390.49483 -1.3898913 -2.3225893 -1.1382908 -0.70879377 -390.49483 0 1474500 -390.49483 -390.49483 -0.5473995 -0.50081899 -0.50712993 -0.63424958 -390.49483 0 1474600 -390.49483 -390.49483 -0.3085177 -0.36813086 -0.037058098 -0.52036413 -390.49483 0 1474700 -390.49483 -390.49483 0.086003945 0.14504927 0.070215957 0.042746607 -390.49483 0 1474800 -390.49483 -390.49483 0.0089882792 0.013669285 0.0090606507 0.0042349019 -390.49483 0 1474857 -390.49483 -390.49483 -0.001740083 -0.0043043603 -0.013924257 0.013008369 -390.49483 0 Loop time of 0.517326 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49480397 -390.494827294 -390.494827294 Force two-norm initial, final = 0.119383 2.75181e-05 Force max component initial, final = 0.0968263 1.6557e-05 Final line search alpha, max atom move = 1 1.6557e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45184 | 0.45184 | 0.45184 | 0.0 | 87.34 Neigh | 0.0045934 | 0.0045934 | 0.0045934 | 0.0 | 0.89 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.72 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.04612 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1474857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474857 -390.48123 -390.48123 30.977302 23.142157 -42.777063 112.56681 -390.48123 0 1474900 -390.48146 -390.48146 -1.1265518 -0.59260458 -0.51255977 -2.2744912 -390.48146 0 1475000 -390.48147 -390.48147 -0.38762337 -0.18121698 -0.8874326 -0.09422052 -390.48147 0 1475100 -390.48147 -390.48147 -0.036323645 0.091250932 -0.036123083 -0.16409879 -390.48147 0 1475200 -390.48147 -390.48147 -0.042554945 0.071998902 -0.02171628 -0.17794746 -390.48147 0 1475300 -390.48147 -390.48147 0.027941562 0.022867579 0.019640786 0.04131632 -390.48147 0 1475400 -390.48147 -390.48147 0.0018423613 0.0015158873 0.0017023861 0.0023088105 -390.48147 0 1475500 -390.48147 -390.48147 0.0016759753 0.0013086292 0.001693166 0.0020261308 -390.48147 0 1475600 -390.48147 -390.48147 -0.00019926072 -0.00013569357 -0.00026007083 -0.00020201777 -390.48147 0 1475664 -390.48147 -390.48147 3.3859179e-07 4.6032439e-06 -2.9912007e-06 -5.962678e-07 -390.48147 0 Loop time of 0.826296 on 1 procs for 807 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 = -390.481228805 -390.48146754 -390.48146754 Force two-norm initial, final = 0.155067 6.58739e-09 Force max component initial, final = 0.13384 5.47339e-09 Final line search alpha, max atom move = 1 5.47339e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7173 | 0.7173 | 0.7173 | 0.0 | 86.81 Neigh | 0.010139 | 0.010139 | 0.010139 | 0.0 | 1.23 Comm | 0.022901 | 0.022901 | 0.022901 | 0.0 | 2.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.11 Other | | 0.07484 | | | 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1475664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475664 -390.4519 -390.4519 100.85443 24.88456 -5.0868402 282.76558 -390.4519 0 1475700 -390.45305 -390.45305 47.489984 59.583037 44.781621 38.105293 -390.45305 0 1475800 -390.4531 -390.4531 0.030856189 -0.084282973 0.15350262 0.023348924 -390.4531 0 1475900 -390.4531 -390.4531 0.44647823 1.3011781 -0.029576317 0.067832939 -390.4531 0 1476000 -390.4531 -390.4531 0.044294041 0.048601312 0.053858692 0.030422119 -390.4531 0 1476100 -390.4531 -390.4531 -0.050648999 -0.051735123 -0.041122811 -0.059089065 -390.4531 0 1476200 -390.4531 -390.4531 0.012809317 0.010321019 -0.0040101171 0.03211705 -390.4531 0 1476300 -390.4531 -390.4531 5.6210039e-05 0.0018698577 0.0010722057 -0.0027734333 -390.4531 0 1476400 -390.4531 -390.4531 0.0046313897 0.0031573047 0.005638529 0.0050983354 -390.4531 0 1476500 -390.4531 -390.4531 1.8482244e-05 2.9664904e-05 6.1569257e-05 -3.5787429e-05 -390.4531 0 1476600 -390.4531 -390.4531 9.9249875e-08 8.1096344e-09 5.3941108e-08 2.3569888e-07 -390.4531 0 1476700 -390.4531 -390.4531 -5.6218081e-09 -9.0529868e-09 -4.5440823e-09 -3.2683553e-09 -390.4531 0 1476726 -390.4531 -390.4531 -2.3540599e-09 -2.6991453e-09 -1.8300468e-09 -2.5329876e-09 -390.4531 0 Loop time of 1.0469 on 1 procs for 1062 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 = -390.451897761 -390.453097322 -390.453097322 Force two-norm initial, final = 0.357549 6.41963e-12 Force max component initial, final = 0.33622 3.21001e-12 Final line search alpha, max atom move = 1 3.21001e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89915 | 0.89915 | 0.89915 | 0.0 | 85.89 Neigh | 0.020522 | 0.020522 | 0.020522 | 0.0 | 1.96 Comm | 0.029783 | 0.029783 | 0.029783 | 0.0 | 2.84 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.11 Other | | 0.09609 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 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 : 1476726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476726 -390.40935 -390.40935 165.56092 5.1865647 30.589427 460.90676 -390.40935 0 1476800 -390.41227 -390.41227 1.2459223 4.5646219 -4.9726033 4.1457482 -390.41227 0 1476900 -390.41232 -390.41232 -0.2735573 -0.38131663 -0.061685799 -0.37766947 -390.41232 0 1477000 -390.41232 -390.41232 -0.045426627 -0.1241021 0.0082745368 -0.020452319 -390.41232 0 1477100 -390.41232 -390.41232 0.2131841 0.1108722 0.34865165 0.18002845 -390.41232 0 1477200 -390.41232 -390.41232 -0.082229928 -0.22217758 -0.0076304292 -0.01688178 -390.41232 0 1477294 -390.41232 -390.41232 -0.0035608245 -0.0082797518 0.00059448249 -0.0029972043 -390.41232 0 Loop time of 0.578349 on 1 procs for 568 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409351778 -390.412316303 -390.412316303 Force two-norm initial, final = 0.578724 1.71255e-05 Force max component initial, final = 0.548113 9.84998e-06 Final line search alpha, max atom move = 1 9.84998e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48098 | 0.48098 | 0.48098 | 0.0 | 83.16 Neigh | 0.028683 | 0.028683 | 0.028683 | 0.0 | 4.96 Comm | 0.017108 | 0.017108 | 0.017108 | 0.0 | 2.96 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.11 Other | | 0.05084 | | | 8.79 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 69 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 : 1477294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477294 -390.36016 -390.36016 260.74076 55.081775 68.684515 658.456 -390.36016 0 1477300 -390.36457 -390.36457 125.26339 99.917889 105.17051 170.70176 -390.36457 0 1477400 -390.36639 -390.36639 -7.0311989 -23.672115 1.2399082 1.3386098 -390.36639 0 1477500 -390.36641 -390.36641 -0.13393967 0.066048563 -0.4741948 0.0063272191 -390.36641 0 1477600 -390.36641 -390.36641 0.083868469 0.035469328 0.091022109 0.12511397 -390.36641 0 1477700 -390.36641 -390.36641 -0.034006196 -0.043805986 -0.011802503 -0.046410098 -390.36641 0 1477800 -390.36641 -390.36641 -0.072587326 -0.10904667 -0.034608442 -0.074106867 -390.36641 0 1477883 -390.36641 -390.36641 0.017213053 0.069999696 -0.012488904 -0.0058716328 -390.36641 0 Loop time of 0.60146 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.360163215 -390.366413008 -390.366413008 Force two-norm initial, final = 0.829008 9.5904e-05 Force max component initial, final = 0.783214 8.33073e-05 Final line search alpha, max atom move = 1 8.33073e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49105 | 0.49105 | 0.49105 | 0.0 | 81.64 Neigh | 0.03905 | 0.03905 | 0.03905 | 0.0 | 6.49 Comm | 0.018294 | 0.018294 | 0.018294 | 0.0 | 3.04 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05232 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 91 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 : 1477883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477883 -390.32018 -390.32018 372.59267 209.80521 101.31075 806.66206 -390.32018 0 1477900 -390.32926 -390.32926 71.54114 26.466309 77.312856 110.84425 -390.32926 0 1478000 -390.33022 -390.33022 8.1279097 8.4049204 9.5795683 6.3992403 -390.33022 0 1478100 -390.33023 -390.33023 -0.31746838 -1.2493832 0.27013148 0.026846549 -390.33023 0 1478200 -390.33023 -390.33023 0.10707962 -0.20399353 0.23016246 0.29506994 -390.33023 0 1478300 -390.33023 -390.33023 0.0030150831 0.0028017558 -0.00091550934 0.0071590029 -390.33023 0 1478400 -390.33023 -390.33023 0.0096164611 0.00086443225 0.0051901887 0.022794762 -390.33023 0 1478500 -390.33023 -390.33023 0.0015944861 0.0024037262 0.0014042053 0.00097552676 -390.33023 0 1478600 -390.33023 -390.33023 -3.8851179e-05 -3.1895111e-05 -3.981811e-05 -4.4840316e-05 -390.33023 0 1478700 -390.33023 -390.33023 -1.5401758e-08 -2.8666755e-09 -2.7268339e-08 -1.6070259e-08 -390.33023 0 1478795 -390.33023 -390.33023 1.3902742e-09 1.8260572e-09 8.2230775e-10 1.5224578e-09 -390.33023 0 Loop time of 0.896829 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.320176837 -390.33023042 -390.33023042 Force two-norm initial, final = 1.04352 3.60189e-12 Force max component initial, final = 0.959888 2.17421e-12 Final line search alpha, max atom move = 1 2.17421e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74519 | 0.74519 | 0.74519 | 0.0 | 83.09 Neigh | 0.045399 | 0.045399 | 0.045399 | 0.0 | 5.06 Comm | 0.0269 | 0.0269 | 0.0269 | 0.0 | 3.00 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.11 Other | | 0.07815 | | | 8.71 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 100 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 : 1478795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478795 -390.35881 -390.35881 -91.221886 -25.855324 1.4792438 -249.28958 -390.35881 0 1478800 -390.35925 -390.35925 -146.15255 -224.91009 -236.82326 23.275705 -390.35925 0 1478900 -390.35962 -390.35962 -1.333533 -1.6040346 -1.5775788 -0.81898567 -390.35962 0 1479000 -390.35962 -390.35962 -0.12092366 0.14920289 -0.20271303 -0.30926083 -390.35962 0 1479100 -390.35962 -390.35962 -0.15705055 -0.26015568 -0.012793087 -0.19820289 -390.35962 0 1479200 -390.35962 -390.35962 -0.10568174 -0.28932919 0.13241797 -0.16013402 -390.35962 0 1479300 -390.35962 -390.35962 -0.098614397 -6.9352505e-05 -0.1897525 -0.10602134 -390.35962 0 1479400 -390.35962 -390.35962 -0.032061815 -0.041492492 -0.022410739 -0.032282213 -390.35962 0 1479500 -390.35962 -390.35962 -0.086763013 0.036558025 -0.20259059 -0.094256476 -390.35962 0 1479600 -390.35962 -390.35962 -0.0061336473 0.018366906 -0.012897882 -0.023869966 -390.35962 0 1479700 -390.35962 -390.35962 -0.00027246875 -0.00050961165 -0.00047706043 0.00016926583 -390.35962 0 1479800 -390.35962 -390.35962 -0.00054865881 -0.0024437363 -0.0023076854 0.0031054452 -390.35962 0 1479900 -390.35962 -390.35962 -2.4239409e-06 8.4205969e-05 0.00027647049 -0.00036794828 -390.35962 0 1479923 -390.35962 -390.35962 1.7934209e-06 1.7058109e-05 -9.878399e-06 -1.7994471e-06 -390.35962 0 Loop time of 1.09667 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.358807897 -390.359623174 -390.359623174 Force two-norm initial, final = 0.307001 2.8486e-08 Force max component initial, final = 0.296829 2.03071e-08 Final line search alpha, max atom move = 1 2.03071e-08 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93566 | 0.93566 | 0.93566 | 0.0 | 85.32 Neigh | 0.028215 | 0.028215 | 0.028215 | 0.0 | 2.57 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 2.89 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.12 Other | | 0.09959 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 60 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 : 1479923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479923 -390.32779 -390.32779 316.91451 192.64443 91.701704 666.3974 -390.32779 0 1480000 -390.33382 -390.33382 2.8457453 11.407093 3.3140678 -6.1839243 -390.33382 0 1480100 -390.33387 -390.33387 -0.9847982 -1.3037133 -0.49501014 -1.1556712 -390.33387 0 1480200 -390.33387 -390.33387 -0.74514185 -0.89981836 0.023477909 -1.3590851 -390.33387 0 1480300 -390.33387 -390.33387 -0.6842808 -0.13151185 -1.3207809 -0.60054963 -390.33387 0 1480400 -390.33387 -390.33387 -0.07862517 -0.083848123 -0.068926943 -0.083100445 -390.33387 0 1480500 -390.33387 -390.33387 -0.15433 -0.30961428 -0.054756654 -0.098619061 -390.33387 0 1480600 -390.33387 -390.33387 -0.096848144 -0.21122943 0.021626836 -0.10094184 -390.33387 0 1480700 -390.33387 -390.33387 0.12657351 0.1683305 0.19516611 0.016223925 -390.33387 0 1480800 -390.33387 -390.33387 0.011759989 0.016188779 0.015703167 0.0033880217 -390.33387 0 1480900 -390.33387 -390.33387 0.054446929 0.092215415 -0.020149951 0.091275323 -390.33387 0 1481000 -390.33387 -390.33387 -0.005132665 -0.0015585904 -0.0098683911 -0.0039710135 -390.33387 0 1481100 -390.33387 -390.33387 -0.0010849091 -0.0064003622 0.0075939953 -0.0044483604 -390.33387 0 1481142 -390.33387 -390.33387 -0.00072438979 -0.00093365311 -0.00068937931 -0.00055013695 -390.33387 0 Loop time of 1.22266 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.32778555 -390.333874545 -390.333874545 Force two-norm initial, final = 0.868804 1.55357e-06 Force max component initial, final = 0.793342 1.11195e-06 Final line search alpha, max atom move = 1 1.11195e-06 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 84.90 Neigh | 0.036667 | 0.036667 | 0.036667 | 0.0 | 3.00 Comm | 0.035548 | 0.035548 | 0.035548 | 0.0 | 2.91 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.12 Other | | 0.1107 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 1481142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481142 -390.30478 -390.30478 173.3649 57.692458 71.984512 390.41773 -390.30478 0 1481200 -390.30673 -390.30673 -6.5871649 -18.904579 1.0980682 -1.9549834 -390.30673 0 1481300 -390.30679 -390.30679 -0.39428784 0.62584734 -1.3083335 -0.50037732 -390.30679 0 1481400 -390.30679 -390.30679 0.81201429 0.27344827 1.4278457 0.73474894 -390.30679 0 1481500 -390.30679 -390.30679 0.76311338 1.3015318 0.054879083 0.93292922 -390.30679 0 1481600 -390.30679 -390.30679 0.049163988 0.012011815 0.074742368 0.060737781 -390.30679 0 1481700 -390.30679 -390.30679 0.009169768 -0.0065257906 0.020047681 0.013987414 -390.30679 0 1481744 -390.30679 -390.30679 0.027638279 0.00083570582 0.068672535 0.013406596 -390.30679 0 Loop time of 0.618908 on 1 procs for 602 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 = -390.304783236 -390.306788228 -390.306788228 Force two-norm initial, final = 0.499462 8.63313e-05 Force max component initial, final = 0.464997 8.18069e-05 Final line search alpha, max atom move = 1 8.18069e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51826 | 0.51826 | 0.51826 | 0.0 | 83.74 Neigh | 0.028127 | 0.028127 | 0.028127 | 0.0 | 4.54 Comm | 0.018104 | 0.018104 | 0.018104 | 0.0 | 2.93 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.11 Other | | 0.05359 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 1481744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481744 -390.27286 -390.27286 141.30772 19.403706 73.998151 330.52131 -390.27286 0 1481800 -390.27413 -390.27413 -8.5593167 -12.74517 -10.927213 -2.0055673 -390.27413 0 1481900 -390.27415 -390.27415 -0.56391693 -0.050162819 -0.72048623 -0.92110173 -390.27415 0 1482000 -390.27416 -390.27416 -0.63744648 -0.20837975 -0.47291849 -1.2310412 -390.27416 0 1482100 -390.27416 -390.27416 -0.57417547 -0.65566502 -0.43951506 -0.62734634 -390.27416 0 1482200 -390.27416 -390.27416 -0.0021771286 -0.010721143 0.026018378 -0.02182862 -390.27416 0 1482300 -390.27416 -390.27416 -0.0001215524 0.0047832741 0.00061773132 -0.0057656627 -390.27416 0 1482400 -390.27416 -390.27416 -8.230399e-05 -7.1624324e-05 -6.1433724e-05 -0.00011385392 -390.27416 0 1482500 -390.27416 -390.27416 -2.5795892e-09 -9.2065147e-09 -5.8525685e-10 2.0530041e-09 -390.27416 0 1482569 -390.27416 -390.27416 6.5383673e-09 1.3122579e-08 1.9800279e-09 4.5124946e-09 -390.27416 0 Loop time of 0.826401 on 1 procs for 825 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.27285707 -390.274155421 -390.274155421 Force two-norm initial, final = 0.419902 2.45773e-11 Force max component initial, final = 0.393749 1.56367e-11 Final line search alpha, max atom move = 1 1.56367e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70357 | 0.70357 | 0.70357 | 0.0 | 85.14 Neigh | 0.025475 | 0.025475 | 0.025475 | 0.0 | 3.08 Comm | 0.023395 | 0.023395 | 0.023395 | 0.0 | 2.83 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.11 Other | | 0.07288 | | | 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: 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 = 58 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 : 1482569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482569 -390.23753 -390.23753 141.66767 30.613893 75.422242 318.96687 -390.23753 0 1482600 -390.23858 -390.23858 4.1487876 0.20262039 6.8992017 5.3445406 -390.23858 0 1482700 -390.23865 -390.23865 2.0361747 1.0068138 3.4274272 1.6742831 -390.23865 0 1482800 -390.23865 -390.23865 -0.19167998 -0.24886018 -0.054375708 -0.27180404 -390.23865 0 1482900 -390.23865 -390.23865 -0.062321814 0.026571216 -0.14787194 -0.065664719 -390.23865 0 1483000 -390.23865 -390.23865 0.071442279 0.13150396 0.012472916 0.070349961 -390.23865 0 1483100 -390.23865 -390.23865 0.0023898028 0.001663419 0.0025030358 0.0030029535 -390.23865 0 1483200 -390.23865 -390.23865 0.0026297709 0.0021387733 0.0030556447 0.0026948946 -390.23865 0 1483300 -390.23865 -390.23865 -0.00049107472 -0.00056861433 -0.00054250317 -0.00036210666 -390.23865 0 1483400 -390.23865 -390.23865 -3.865509e-07 -1.4116125e-07 -5.8585123e-07 -4.3264022e-07 -390.23865 0 1483500 -390.23865 -390.23865 5.7572914e-10 7.3495392e-10 3.3536639e-09 -2.3614304e-09 -390.23865 0 1483530 -390.23865 -390.23865 2.6441212e-10 2.0280898e-10 1.0959404e-10 4.8083335e-10 -390.23865 0 Loop time of 0.931973 on 1 procs for 961 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 = -390.237525928 -390.238653081 -390.238653081 Force two-norm initial, final = 0.405035 1.2241e-12 Force max component initial, final = 0.380056 5.72921e-13 Final line search alpha, max atom move = 1 5.72921e-13 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80063 | 0.80063 | 0.80063 | 0.0 | 85.91 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 2.36 Comm | 0.026044 | 0.026044 | 0.026044 | 0.0 | 2.79 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.11 Other | | 0.08209 | | | 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: 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 = 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 : 1483530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483530 -390.20438 -390.20438 144.70439 61.585219 68.71945 303.80849 -390.20438 0 1483600 -390.20532 -390.20532 6.5986892 2.1741486 21.344022 -3.7221027 -390.20532 0 1483700 -390.20537 -390.20537 -0.60330272 -0.13998582 -1.5993876 -0.070534688 -390.20537 0 1483800 -390.20537 -390.20537 -0.22024983 -0.40036049 -0.11610775 -0.14428127 -390.20537 0 1483900 -390.20537 -390.20537 -0.061217077 -0.21089459 0.1235228 -0.096279438 -390.20537 0 1484000 -390.20537 -390.20537 -0.007423818 -0.026194624 -0.0024663783 0.0063895488 -390.20537 0 1484100 -390.20537 -390.20537 0.00064318998 0.00124559 0.00067893984 5.0401491e-06 -390.20537 0 1484200 -390.20537 -390.20537 -5.6431131e-05 -5.8081334e-05 -5.3295237e-05 -5.7916822e-05 -390.20537 0 1484300 -390.20537 -390.20537 8.542181e-07 1.3039445e-06 7.250151e-07 5.3369473e-07 -390.20537 0 1484400 -390.20537 -390.20537 1.1509202e-07 8.0345279e-08 1.510188e-07 1.1391199e-07 -390.20537 0 1484500 -390.20537 -390.20537 -2.5860186e-09 -5.945165e-09 -2.5894313e-09 7.7654063e-10 -390.20537 0 1484528 -390.20537 -390.20537 2.4456173e-09 4.9672926e-09 2.2366695e-10 2.1458924e-09 -390.20537 0 Loop time of 0.94241 on 1 procs for 998 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 = -390.204382635 -390.205368725 -390.205368725 Force two-norm initial, final = 0.388581 6.56104e-12 Force max component initial, final = 0.362067 5.92089e-12 Final line search alpha, max atom move = 1 5.92089e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80715 | 0.80715 | 0.80715 | 0.0 | 85.65 Neigh | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.42 Comm | 0.026857 | 0.026857 | 0.026857 | 0.0 | 2.85 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.12 Other | | 0.08432 | | | 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: 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 = 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 : 1484528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484528 -390.17893 -390.17893 143.17818 95.778135 53.719286 280.03712 -390.17893 0 1484600 -390.17967 -390.17967 -1.1949598 -4.4123965 1.2283263 -0.40080914 -390.17967 0 1484700 -390.17968 -390.17968 0.12434877 0.13856897 0.14843381 0.086043525 -390.17968 0 1484800 -390.17969 -390.17969 0.13748172 -0.031657238 0.1546481 0.28945429 -390.17969 0 1484900 -390.17969 -390.17969 -0.024918675 0.003042206 -0.018847833 -0.058950399 -390.17969 0 1484922 -390.17969 -390.17969 0.0098653073 0.011588457 0.010449234 0.0075582317 -390.17969 0 Loop time of 0.412581 on 1 procs for 394 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 = -390.178929312 -390.179685038 -390.179685038 Force two-norm initial, final = 0.365247 2.524e-05 Force max component initial, final = 0.333811 1.38155e-05 Final line search alpha, max atom move = 1 1.38155e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33895 | 0.33895 | 0.33895 | 0.0 | 82.15 Neigh | 0.023625 | 0.023625 | 0.023625 | 0.0 | 5.73 Comm | 0.012641 | 0.012641 | 0.012641 | 0.0 | 3.06 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.10 Other | | 0.03685 | | | 8.93 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 52 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 : 1484922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484922 -390.16488 -390.16488 115.17724 95.648353 26.431241 223.45214 -390.16488 0 1485000 -390.16525 -390.16525 0.682998 -0.26660136 2.1512661 0.16432927 -390.16525 0 1485100 -390.16526 -390.16526 0.11182066 0.062504564 0.2714208 0.0015366107 -390.16526 0 1485200 -390.16526 -390.16526 0.084672587 0.02109111 0.08058296 0.15234369 -390.16526 0 1485300 -390.16526 -390.16526 -0.035241527 0.19138981 -0.065249472 -0.23186492 -390.16526 0 1485400 -390.16526 -390.16526 -0.0060041325 -0.0074974719 0.00011382852 -0.010628754 -390.16526 0 1485500 -390.16526 -390.16526 -0.00018457023 -0.0001158501 -0.00030759855 -0.00013026204 -390.16526 0 1485600 -390.16526 -390.16526 -5.5918564e-08 -1.3309434e-07 2.6675607e-07 -3.0141742e-07 -390.16526 0 1485700 -390.16526 -390.16526 6.1016192e-09 1.3359112e-08 -1.9378889e-08 2.4324634e-08 -390.16526 0 1485777 -390.16526 -390.16526 1.5040186e-08 9.2627529e-09 1.9453063e-08 1.6404742e-08 -390.16526 0 Loop time of 0.819483 on 1 procs for 855 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.164877421 -390.165255802 -390.165255802 Force two-norm initial, final = 0.294452 3.35718e-11 Force max component initial, final = 0.266422 2.32001e-11 Final line search alpha, max atom move = 1 2.32001e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70155 | 0.70155 | 0.70155 | 0.0 | 85.61 Neigh | 0.019326 | 0.019326 | 0.019326 | 0.0 | 2.36 Comm | 0.023616 | 0.023616 | 0.023616 | 0.0 | 2.88 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.11 Other | | 0.07395 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1485777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485777 -390.16299 -390.16299 55.567874 50.938592 -3.753562 119.51859 -390.16299 0 1485800 -390.16303 -390.16303 2.0849158 4.9866834 -0.29064536 1.5587093 -390.16303 0 1485900 -390.16305 -390.16305 -0.10929845 -0.041815912 0.15600264 -0.44208208 -390.16305 0 1486000 -390.16305 -390.16305 -0.5948284 -0.39538194 -1.0636233 -0.32547993 -390.16305 0 1486100 -390.16305 -390.16305 -0.017136144 0.13545101 0.082950169 -0.26980961 -390.16305 0 1486200 -390.16305 -390.16305 0.016768638 0.052022391 -0.028181848 0.026465369 -390.16305 0 1486217 -390.16305 -390.16305 -0.092578029 -0.13222613 -0.085762112 -0.059745842 -390.16305 0 Loop time of 0.430148 on 1 procs for 440 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.162989131 -390.163050895 -390.163050895 Force two-norm initial, final = 0.155552 0.000209322 Force max component initial, final = 0.142529 0.000157688 Final line search alpha, max atom move = 1 0.000157688 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36749 | 0.36749 | 0.36749 | 0.0 | 85.43 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.04 Comm | 0.012115 | 0.012115 | 0.012115 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03693 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1486217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486217 -390.17211 -390.17211 -10.275046 -5.8036417 -28.784194 3.7626978 -390.17211 0 1486300 -390.17222 -390.17222 -0.10009436 -0.81488622 0.16900407 0.34559906 -390.17222 0 1486400 -390.17222 -390.17222 -0.36248933 -0.66213205 -0.13101323 -0.29432272 -390.17222 0 1486500 -390.17222 -390.17222 0.055597186 0.0044054523 0.072911574 0.08947453 -390.17222 0 1486600 -390.17222 -390.17222 -0.031504606 -0.028977335 -0.068710385 0.0031739023 -390.17222 0 1486677 -390.17222 -390.17222 -0.00094183371 0.0018116364 0.0088944037 -0.013531541 -390.17222 0 Loop time of 0.448373 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.172112119 -390.172219418 -390.172219418 Force two-norm initial, final = 0.0506979 1.99819e-05 Force max component initial, final = 0.0343285 1.6137e-05 Final line search alpha, max atom move = 1 1.6137e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39076 | 0.39076 | 0.39076 | 0.0 | 87.15 Neigh | 0.0052652 | 0.0052652 | 0.0052652 | 0.0 | 1.17 Comm | 0.012356 | 0.012356 | 0.012356 | 0.0 | 2.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.11 Other | | 0.03942 | | | 8.79 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1486677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486677 -390.1904 -390.1904 -55.050938 -34.115547 -41.084381 -89.952886 -390.1904 0 1486700 -390.19079 -390.19079 5.9957542 -3.4001319 14.908714 6.4786803 -390.19079 0 1486800 -390.19081 -390.19081 0.13329535 0.80869441 0.79405877 -1.2028671 -390.19081 0 1486900 -390.19081 -390.19081 -0.033956764 -0.05570158 -0.0014330629 -0.044735649 -390.19081 0 1487000 -390.19081 -390.19081 -0.011398895 -0.027125495 -0.029625899 0.02255471 -390.19081 0 1487100 -390.19081 -390.19081 -0.00047279319 0.00025818285 -0.00016933011 -0.0015072323 -390.19081 0 1487200 -390.19081 -390.19081 1.4620914e-05 -0.00069166831 -7.7399532e-05 0.00081293058 -390.19081 0 1487300 -390.19081 -390.19081 3.944676e-06 3.8990966e-06 6.2204242e-06 1.7145073e-06 -390.19081 0 1487400 -390.19081 -390.19081 3.9464431e-06 5.4049857e-06 3.0995322e-06 3.3348113e-06 -390.19081 0 1487482 -390.19081 -390.19081 3.908258e-09 4.2881534e-09 3.3022784e-09 4.1343423e-09 -390.19081 0 Loop time of 0.805982 on 1 procs for 805 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.190403893 -390.190810951 -390.190810951 Force two-norm initial, final = 0.140021 9.59174e-12 Force max component initial, final = 0.107275 5.11355e-12 Final line search alpha, max atom move = 1 5.11355e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69633 | 0.69633 | 0.69633 | 0.0 | 86.39 Neigh | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.15 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.82 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.10 Other | | 0.0686 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 1487482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487482 -390.21483 -390.21483 -75.810286 -31.331449 -41.845144 -154.25427 -390.21483 0 1487500 -390.21545 -390.21545 0.28124655 -4.5851057 -0.64905268 6.077898 -390.21545 0 1487600 -390.21551 -390.21551 0.087890321 0.47757064 -0.23220699 0.018307313 -390.21551 0 1487700 -390.21552 -390.21552 0.343486 0.35812442 0.37504434 0.29728922 -390.21552 0 1487800 -390.21552 -390.21552 -0.019208842 0.17444326 0.01140666 -0.24347645 -390.21552 0 1487900 -390.21552 -390.21552 0.11555503 0.12291229 0.047934823 0.17581799 -390.21552 0 1488000 -390.21552 -390.21552 0.0080535562 0.0089105032 0.010213614 0.0050365519 -390.21552 0 1488018 -390.21552 -390.21552 0.0031656797 0.0019553944 0.0036759996 0.0038656452 -390.21552 0 Loop time of 0.545632 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.214825694 -390.215515281 -390.215515281 Force two-norm initial, final = 0.21019 6.87187e-06 Force max component initial, final = 0.183937 4.60933e-06 Final line search alpha, max atom move = 1 4.60933e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46333 | 0.46333 | 0.46333 | 0.0 | 84.92 Neigh | 0.01953 | 0.01953 | 0.01953 | 0.0 | 3.58 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 2.92 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.12 Other | | 0.04603 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 46 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 : 1488018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488018 -390.24143 -390.24143 -85.887646 -20.826979 -37.606212 -199.22975 -390.24143 0 1488100 -390.24231 -390.24231 4.3900172 5.7398139 2.9137652 4.5164727 -390.24231 0 1488200 -390.24232 -390.24232 0.055305704 -0.016373545 0.12198246 0.060308191 -390.24232 0 1488300 -390.24232 -390.24232 -0.0098497244 -0.064678005 -0.053642293 0.088771125 -390.24232 0 1488400 -390.24232 -390.24232 -0.049809767 -0.056525449 -0.0373966 -0.055507253 -390.24232 0 1488500 -390.24232 -390.24232 -0.00086696764 -0.00088492415 -0.0010519734 -0.00066400539 -390.24232 0 1488600 -390.24232 -390.24232 -3.3107164e-06 -2.6209971e-05 -5.9562932e-07 1.6873452e-05 -390.24232 0 1488700 -390.24232 -390.24232 -7.2385381e-08 2.8422498e-07 -7.7111688e-07 2.6973576e-07 -390.24232 0 1488800 -390.24232 -390.24232 6.1217514e-08 6.0135406e-08 4.8957637e-08 7.4559497e-08 -390.24232 0 1488900 -390.24232 -390.24232 1.2412519e-09 -2.1416204e-10 -1.9286088e-09 5.8665265e-09 -390.24232 0 Loop time of 0.902519 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241425675 -390.242316724 -390.242316724 Force two-norm initial, final = 0.259013 1.10249e-11 Force max component initial, final = 0.237531 6.99433e-12 Final line search alpha, max atom move = 1 6.99433e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77683 | 0.77683 | 0.77683 | 0.0 | 86.07 Neigh | 0.020261 | 0.020261 | 0.020261 | 0.0 | 2.24 Comm | 0.025756 | 0.025756 | 0.025756 | 0.0 | 2.85 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.10 Other | | 0.07854 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1488900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488900 -390.2668 -390.2668 -106.67689 -33.352375 -34.289405 -252.38889 -390.2668 0 1489000 -390.26801 -390.26801 -1.0362111 -6.178064 -1.4964086 4.5658392 -390.26801 0 1489100 -390.26802 -390.26802 0.10730555 0.16681843 0.44671937 -0.29162116 -390.26802 0 1489200 -390.26802 -390.26802 0.00020373721 -0.014580739 -0.0011950729 0.016387023 -390.26802 0 1489300 -390.26802 -390.26802 0.0034221236 0.0016273736 0.021177307 -0.01253831 -390.26802 0 1489400 -390.26802 -390.26802 2.8628532e-05 -0.00023439311 0.00036099484 -4.0716126e-05 -390.26802 0 1489432 -390.26802 -390.26802 1.418855e-05 -5.955546e-05 -8.1921351e-05 0.00018404246 -390.26802 0 Loop time of 0.549819 on 1 procs for 532 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266801097 -390.268021466 -390.268021466 Force two-norm initial, final = 0.322354 2.66633e-07 Force max component initial, final = 0.300861 2.19391e-07 Final line search alpha, max atom move = 1 2.19391e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45436 | 0.45436 | 0.45436 | 0.0 | 82.64 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 5.87 Comm | 0.016181 | 0.016181 | 0.016181 | 0.0 | 2.94 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.04634 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 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 : 1489432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489432 -390.29025 -390.29025 -167.71268 -98.682819 -39.438705 -365.01653 -390.29025 0 1489500 -390.29265 -390.29265 -13.395355 3.2845875 -28.915269 -14.555384 -390.29265 0 1489600 -390.29272 -390.29272 2.4513751 2.9215481 3.6780396 0.75453769 -390.29272 0 1489700 -390.29272 -390.29272 1.3653743 1.6575276 0.38830659 2.0502888 -390.29272 0 1489800 -390.29272 -390.29272 1.009391 1.4920794 0.66392636 0.87216728 -390.29272 0 1489900 -390.29272 -390.29272 -0.054086445 -0.10899784 -0.027382914 -0.025878583 -390.29272 0 1490000 -390.29272 -390.29272 -0.1356919 -0.07111956 -0.2270788 -0.10887734 -390.29272 0 1490100 -390.29272 -390.29272 -0.012396835 -0.019983237 -0.0067494168 -0.01045785 -390.29272 0 1490200 -390.29272 -390.29272 -0.00033863592 -0.0003139105 -0.00033690328 -0.00036509398 -390.29272 0 1490274 -390.29272 -390.29272 -3.871866e-06 3.2529176e-06 -1.9450889e-05 4.5823729e-06 -390.29272 0 Loop time of 0.847888 on 1 procs for 842 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 = -390.290249558 -390.292724689 -390.292724689 Force two-norm initial, final = 0.471595 2.49397e-08 Force max component initial, final = 0.435029 2.31727e-08 Final line search alpha, max atom move = 1 2.31727e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71621 | 0.71621 | 0.71621 | 0.0 | 84.47 Neigh | 0.033919 | 0.033919 | 0.033919 | 0.0 | 4.00 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 2.85 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.11 Other | | 0.07251 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 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 : 1490274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490274 -390.31859 -390.31859 -299.79043 -209.47484 -60.226415 -629.67002 -390.31859 0 1490300 -390.32588 -390.32588 29.102592 66.121036 -5.4679544 26.654695 -390.32588 0 1490400 -390.32726 -390.32726 3.0519574 -1.9324678 11.046329 0.042011337 -390.32726 0 1490500 -390.3273 -390.3273 1.604175 -0.29228551 2.1091355 2.995675 -390.3273 0 1490600 -390.3273 -390.3273 -0.72192243 -0.045759265 -1.9688203 -0.15118771 -390.3273 0 1490700 -390.3273 -390.3273 0.054370278 0.14917674 -0.023085685 0.037019782 -390.3273 0 1490800 -390.3273 -390.3273 0.29195829 0.24621454 0.37215465 0.25750569 -390.3273 0 1490900 -390.3273 -390.3273 0.049073212 0.009966111 0.061062384 0.076191142 -390.3273 0 1491000 -390.3273 -390.3273 0.022820964 0.12268248 0.055099851 -0.10931944 -390.3273 0 1491100 -390.3273 -390.3273 -0.0026335441 -0.0031244886 -0.00657361 0.0017974664 -390.3273 0 1491200 -390.3273 -390.3273 -0.0085765355 -0.007375398 -0.0078930603 -0.010461148 -390.3273 0 1491300 -390.3273 -390.3273 -0.0050603527 -0.00066274395 -0.0062182847 -0.0083000295 -390.3273 0 1491400 -390.3273 -390.3273 -1.849841e-05 -6.0614479e-05 5.4917235e-05 -4.9797986e-05 -390.3273 0 1491422 -390.3273 -390.3273 3.1413352e-06 2.3261246e-05 -5.338911e-05 3.9551869e-05 -390.3273 0 Loop time of 1.16634 on 1 procs for 1148 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 = -390.318593815 -390.327296869 -390.327296869 Force two-norm initial, final = 0.821544 8.99269e-08 Force max component initial, final = 0.750178 6.35494e-08 Final line search alpha, max atom move = 1 6.35494e-08 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99513 | 0.99513 | 0.99513 | 0.0 | 85.32 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 2.95 Comm | 0.033211 | 0.033211 | 0.033211 | 0.0 | 2.85 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.11 Other | | 0.1021 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 80 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 : 1491422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491422 -390.37417 -390.37417 -345.61406 -180.16377 -85.027841 -771.65056 -390.37417 0 1491500 -390.38396 -390.38396 0.28720454 -9.9464183 0.97435518 9.8336767 -390.38396 0 1491600 -390.38411 -390.38411 6.16418 -0.99192382 14.931156 4.553308 -390.38411 0 1491700 -390.38411 -390.38411 0.9115994 1.8169534 1.0702941 -0.15244932 -390.38411 0 1491800 -390.38412 -390.38412 -1.2795113 -1.6173226 -1.5224143 -0.69879697 -390.38412 0 1491900 -390.38412 -390.38412 0.16615171 0.40767116 -0.044920202 0.13570418 -390.38412 0 1492000 -390.38412 -390.38412 0.067710113 0.0041546393 0.065485048 0.13349065 -390.38412 0 1492100 -390.38412 -390.38412 0.04183335 0.049725445 0.062638052 0.013136551 -390.38412 0 1492200 -390.38412 -390.38412 0.050470697 0.027002212 0.09314064 0.031269238 -390.38412 0 1492300 -390.38412 -390.38412 0.019167999 0.016520333 0.034263201 0.0067204652 -390.38412 0 1492400 -390.38412 -390.38412 0.064980103 0.018257093 0.14968817 0.026995045 -390.38412 0 1492500 -390.38412 -390.38412 -0.016932472 -0.028114226 -0.0080903838 -0.014592806 -390.38412 0 1492591 -390.38412 -390.38412 -0.0012156273 -0.0016019811 -0.00083759838 -0.0012073023 -390.38412 0 Loop time of 1.21365 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374171624 -390.384116406 -390.384116406 Force two-norm initial, final = 0.983207 2.68373e-06 Force max component initial, final = 0.918618 1.90579e-06 Final line search alpha, max atom move = 1 1.90579e-06 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 84.57 Neigh | 0.046881 | 0.046881 | 0.046881 | 0.0 | 3.86 Comm | 0.034466 | 0.034466 | 0.034466 | 0.0 | 2.84 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.04 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.11 Other | | 0.1042 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 109 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 : 1492591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492591 -390.44135 -390.44135 -221.79796 -20.269265 -66.821203 -578.30342 -390.44135 0 1492600 -390.4446 -390.4446 -269.39671 -106.76649 -478.3438 -223.07984 -390.4446 0 1492700 -390.44577 -390.44577 -40.627835 -40.907521 -55.052958 -25.923025 -390.44577 0 1492800 -390.44585 -390.44585 -10.008312 -12.937375 -13.545993 -3.5415691 -390.44585 0 1492900 -390.44585 -390.44585 -0.014774326 -0.015944737 0.00094827574 -0.029326517 -390.44585 0 1493000 -390.44585 -390.44585 -0.71267985 -0.83273819 -1.1420073 -0.16329405 -390.44585 0 1493100 -390.44585 -390.44585 -0.10238268 -0.046508959 -0.15865651 -0.10198258 -390.44585 0 1493200 -390.44585 -390.44585 -0.10164173 -0.11538595 -0.15846083 -0.031078418 -390.44585 0 1493300 -390.44585 -390.44585 0.027488636 0.043654682 -0.0046219058 0.043433131 -390.44585 0 1493400 -390.44585 -390.44585 0.01902376 0.0056510299 0.01905409 0.032366159 -390.44585 0 1493500 -390.44585 -390.44585 0.0028126143 -0.00090267419 0.0029264472 0.0064140698 -390.44585 0 1493600 -390.44585 -390.44585 0.0035182423 0.010632433 -0.00010361138 2.5905529e-05 -390.44585 0 1493658 -390.44585 -390.44585 0.00013544397 -0.0044289137 0.0045947872 0.00024045844 -390.44585 0 Loop time of 1.1735 on 1 procs for 1067 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441349105 -390.445852133 -390.445852133 Force two-norm initial, final = 0.720681 7.76775e-06 Force max component initial, final = 0.687981 5.46434e-06 Final line search alpha, max atom move = 1 5.46434e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91239 | 0.91239 | 0.91239 | 0.0 | 77.75 Neigh | 0.13045 | 0.13045 | 0.13045 | 0.0 | 11.12 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 3.17 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.10 Other | | 0.09216 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 304 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493658 -390.49674 -390.49674 -149.6608 -16.501127 -34.110199 -398.37106 -390.49674 0 1493700 -390.49865 -390.49865 -46.285125 44.381458 -75.321409 -107.91542 -390.49865 0 1493800 -390.49874 -390.49874 -2.6953102 -2.4410688 -2.7291563 -2.9157054 -390.49874 0 1493900 -390.49874 -390.49874 -1.9455113 -2.9984397 -1.3711538 -1.4669404 -390.49874 0 1494000 -390.49875 -390.49875 -0.68600947 -0.75305148 -0.78443933 -0.5205376 -390.49875 0 1494100 -390.49875 -390.49875 0.34947232 0.49200028 0.56714157 -0.010724905 -390.49875 0 1494200 -390.49875 -390.49875 0.15760072 0.11021961 0.069973864 0.29260869 -390.49875 0 1494300 -390.49875 -390.49875 0.11136393 0.1586305 0.16072731 0.014733966 -390.49875 0 1494400 -390.49875 -390.49875 -0.017313983 -0.11916622 0.019519895 0.047704376 -390.49875 0 1494500 -390.49875 -390.49875 -0.0041743999 -0.0081599459 -0.0070086872 0.0026454335 -390.49875 0 1494600 -390.49875 -390.49875 -0.0029193 -0.0024911015 -0.0042009581 -0.0020658404 -390.49875 0 1494700 -390.49875 -390.49875 -0.0012101813 -0.00061951329 -0.0054931924 0.0024821616 -390.49875 0 1494800 -390.49875 -390.49875 1.0198923e-06 -1.4449584e-08 -5.4496154e-07 3.6190879e-06 -390.49875 0 1494900 -390.49875 -390.49875 -3.6592891e-08 -4.710968e-08 -3.6720104e-08 -2.594889e-08 -390.49875 0 1495000 -390.49875 -390.49875 -1.848282e-09 2.8866652e-09 -2.7268674e-09 -5.7046437e-09 -390.49875 0 1495056 -390.49875 -390.49875 1.3722808e-09 -7.8110368e-10 2.9274365e-09 1.9705094e-09 -390.49875 0 Loop time of 1.42511 on 1 procs for 1398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49673597 -390.498747456 -390.498747456 Force two-norm initial, final = 0.49574 5.61295e-12 Force max component initial, final = 0.473761 3.48065e-12 Final line search alpha, max atom move = 1 3.48065e-12 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 86.28 Neigh | 0.029262 | 0.029262 | 0.029262 | 0.0 | 2.05 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 2.76 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.11 Other | | 0.125 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1495056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495056 -390.53668 -390.53668 -86.214219 -31.829868 5.224374 -232.03716 -390.53668 0 1495100 -390.53731 -390.53731 -11.562405 5.6813354 -20.605138 -19.763413 -390.53731 0 1495200 -390.53734 -390.53734 -0.40554945 -0.26044789 -0.42042583 -0.53577465 -390.53734 0 1495300 -390.53734 -390.53734 -0.29462544 -0.41781636 -0.2546481 -0.21141184 -390.53734 0 1495400 -390.53734 -390.53734 -0.1742195 -0.1897312 -0.2191273 -0.11380001 -390.53734 0 1495500 -390.53734 -390.53734 0.10397181 0.098373813 0.072892836 0.14064877 -390.53734 0 1495600 -390.53734 -390.53734 -0.00018923104 0.019460673 -0.027004262 0.0069758964 -390.53734 0 1495700 -390.53734 -390.53734 0.0017988987 0.0053603989 0.0043401637 -0.0043038666 -390.53734 0 1495800 -390.53734 -390.53734 0.0058611718 0.004741422 0.0073732601 0.0054688333 -390.53734 0 1495900 -390.53734 -390.53734 -2.6480078e-06 -3.9930856e-06 -7.9467205e-06 3.9957826e-06 -390.53734 0 1496000 -390.53734 -390.53734 5.5093149e-06 6.5445236e-06 3.94883e-06 6.0345911e-06 -390.53734 0 1496100 -390.53734 -390.53734 1.0750666e-10 -5.5528326e-09 1.010476e-08 -4.229407e-09 -390.53734 0 1496200 -390.53734 -390.53734 -1.0954826e-09 -1.7116963e-09 -4.2616561e-10 -1.1485858e-09 -390.53734 0 1496284 -390.53734 -390.53734 -1.1102376e-09 -4.029561e-09 3.9476417e-10 3.0408408e-10 -390.53734 0 Loop time of 1.26353 on 1 procs for 1228 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 = -390.536682114 -390.537342626 -390.537342626 Force two-norm initial, final = 0.289797 5.11829e-12 Force max component initial, final = 0.275891 4.79044e-12 Final line search alpha, max atom move = 1 4.79044e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 86.56 Neigh | 0.025039 | 0.025039 | 0.025039 | 0.0 | 1.98 Comm | 0.034084 | 0.034084 | 0.034084 | 0.0 | 2.70 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.11 Other | | 0.109 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1496284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496284 -390.55992 -390.55992 0.66956911 10.082775 51.827767 -59.901834 -390.55992 0 1496300 -390.55995 -390.55995 12.311156 13.600435 19.677576 3.6554561 -390.55995 0 1496400 -390.55996 -390.55996 -0.48004403 -0.076134067 -0.22384225 -1.1401558 -390.55996 0 1496500 -390.55996 -390.55996 -0.24864041 -0.0058221981 -0.25388393 -0.48621511 -390.55996 0 1496600 -390.55996 -390.55996 -0.10451055 -0.20849423 -0.21251801 0.10748058 -390.55996 0 1496700 -390.55996 -390.55996 0.00046150605 -0.0020056799 -0.00081424947 0.0042044475 -390.55996 0 1496800 -390.55996 -390.55996 -0.0015647121 -0.0061802627 0.00018081033 0.001305316 -390.55996 0 1496900 -390.55996 -390.55996 -4.3888726e-05 1.2296652e-06 -8.2540092e-05 -5.0355751e-05 -390.55996 0 1497000 -390.55996 -390.55996 2.421076e-08 -4.4947649e-07 -3.8180614e-07 9.0391491e-07 -390.55996 0 1497005 -390.55996 -390.55996 -1.5155107e-06 -1.3750387e-07 3.7365259e-06 -8.1455542e-06 -390.55996 0 Loop time of 0.74285 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.55992302 -390.559955557 -390.559955557 Force two-norm initial, final = 0.0961178 1.42288e-08 Force max component initial, final = 0.0712145 9.68459e-09 Final line search alpha, max atom move = 1 9.68459e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65017 | 0.65017 | 0.65017 | 0.0 | 87.52 Neigh | 0.0068309 | 0.0068309 | 0.0068309 | 0.0 | 0.92 Comm | 0.019778 | 0.019778 | 0.019778 | 0.0 | 2.66 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.11 Other | | 0.06512 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1497005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497005 -390.5661 -390.5661 72.012543 34.968775 89.855988 91.212866 -390.5661 0 1497100 -390.56628 -390.56628 0.39079951 -1.6159329 1.5172937 1.2710377 -390.56628 0 1497200 -390.56628 -390.56628 0.024574111 0.038339794 0.018068244 0.017314295 -390.56628 0 1497300 -390.56628 -390.56628 -0.024818996 -0.023132211 -0.025584684 -0.025740092 -390.56628 0 1497400 -390.56628 -390.56628 -0.00027536371 -0.0002862357 -0.00026572726 -0.00027412815 -390.56628 0 1497500 -390.56628 -390.56628 -1.4906106e-08 -1.1445448e-08 -2.7334176e-08 -5.9386945e-09 -390.56628 0 1497600 -390.56628 -390.56628 -6.6329188e-09 -6.4924727e-08 1.2600242e-08 3.2425728e-08 -390.56628 0 1497681 -390.56628 -390.56628 -1.0924729e-09 -5.2695994e-09 -1.1848707e-09 3.1770513e-09 -390.56628 0 Loop time of 0.647993 on 1 procs for 676 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.566104611 -390.566279761 -390.566279761 Force two-norm initial, final = 0.164157 1.15827e-11 Force max component initial, final = 0.108439 6.26552e-12 Final line search alpha, max atom move = 1 6.26552e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56312 | 0.56312 | 0.56312 | 0.0 | 86.90 Neigh | 0.011644 | 0.011644 | 0.011644 | 0.0 | 1.80 Comm | 0.017617 | 0.017617 | 0.017617 | 0.0 | 2.72 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.11 Other | | 0.05478 | | | 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: 15696 ave 15696 max 15696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15696 Ave neighs/atom = 135.31 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 : 1497681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497681 -390.55476 -390.55476 119.98959 19.097241 120.06549 220.80603 -390.55476 0 1497700 -390.55551 -390.55551 13.19855 6.5070354 5.8301331 27.258481 -390.55551 0 1497800 -390.55558 -390.55558 -0.02325123 -1.1676529 2.2622427 -1.1643435 -390.55558 0 1497900 -390.55558 -390.55558 -0.52501681 -0.17894413 -0.14843065 -1.2476756 -390.55558 0 1498000 -390.55558 -390.55558 -1.2742336 -1.0286969 -2.0345333 -0.75947059 -390.55558 0 1498100 -390.55558 -390.55558 0.042338201 0.054790169 0.027015966 0.045208469 -390.55558 0 1498200 -390.55558 -390.55558 0.00090484168 0.0023620147 -0.0010801202 0.0014326306 -390.55558 0 1498300 -390.55558 -390.55558 -0.0047777204 -0.0045861187 -0.005068934 -0.0046781086 -390.55558 0 1498400 -390.55558 -390.55558 -5.2183652e-05 -8.9695116e-05 -3.8897147e-06 -6.2966125e-05 -390.55558 0 1498500 -390.55558 -390.55558 -9.8509608e-08 1.0288946e-06 1.2217873e-06 -2.5462107e-06 -390.55558 0 1498600 -390.55558 -390.55558 -5.7400529e-09 -4.7592957e-09 -5.7346154e-09 -6.7262476e-09 -390.55558 0 1498700 -390.55558 -390.55558 -1.3334168e-09 -2.4899194e-09 -1.3192019e-09 -1.9112917e-10 -390.55558 0 1498771 -390.55558 -390.55558 -8.3100681e-10 -1.0201992e-09 5.8385419e-11 -1.5312066e-09 -390.55558 0 Loop time of 0.977752 on 1 procs for 1090 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 = -390.554764662 -390.555583705 -390.555583705 Force two-norm initial, final = 0.314787 2.65523e-12 Force max component initial, final = 0.262531 1.82058e-12 Final line search alpha, max atom move = 1 1.82058e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84819 | 0.84819 | 0.84819 | 0.0 | 86.75 Neigh | 0.022228 | 0.022228 | 0.022228 | 0.0 | 2.27 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 2.69 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.11 Other | | 0.07973 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 55 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 : 1498771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498771 -390.52577 -390.52577 160.25227 0.96277894 129.77581 350.01824 -390.52577 0 1498800 -390.52751 -390.52751 20.274921 10.006495 29.407095 21.411173 -390.52751 0 1498900 -390.52763 -390.52763 -2.2294516 -2.0974509 -1.6702894 -2.9206145 -390.52763 0 1499000 -390.52764 -390.52764 0.83464248 0.6102872 0.86439354 1.0292467 -390.52764 0 1499100 -390.52764 -390.52764 0.00070610594 -0.015632677 0.0083404074 0.0094105874 -390.52764 0 1499200 -390.52764 -390.52764 -0.0032208956 -0.0028632422 -0.0031178597 -0.0036815849 -390.52764 0 1499300 -390.52764 -390.52764 -2.3830738e-05 -2.4437136e-05 -2.5134044e-05 -2.1921034e-05 -390.52764 0 1499400 -390.52764 -390.52764 -1.378534e-09 2.8266554e-08 -5.2799616e-08 2.039746e-08 -390.52764 0 1499500 -390.52764 -390.52764 2.7573453e-08 2.1862218e-08 1.7540493e-08 4.3317648e-08 -390.52764 0 1499600 -390.52764 -390.52764 7.3517726e-10 6.0038462e-10 2.5130601e-09 -9.0791298e-10 -390.52764 0 1499666 -390.52764 -390.52764 1.5683635e-10 6.1568861e-10 -1.0012718e-10 -4.5052383e-11 -390.52764 0 Loop time of 0.823694 on 1 procs for 895 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 = -390.525774417 -390.527636006 -390.527636006 Force two-norm initial, final = 0.465849 1.58946e-12 Force max component initial, final = 0.416223 7.32416e-13 Final line search alpha, max atom move = 1 7.32416e-13 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71568 | 0.71568 | 0.71568 | 0.0 | 86.89 Neigh | 0.016518 | 0.016518 | 0.016518 | 0.0 | 2.01 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 2.70 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.10 Other | | 0.06822 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 45 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 : 1499666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499666 -390.48437 -390.48437 233.41476 70.111846 120.70173 509.43069 -390.48437 0 1499700 -390.48803 -390.48803 -13.197481 -15.182844 -21.921514 -2.4880857 -390.48803 0 1499800 -390.48827 -390.48827 4.5312976 2.6818808 4.1669582 6.7450539 -390.48827 0 1499900 -390.48827 -390.48827 0.52894108 0.59753561 0.4009056 0.58838204 -390.48827 0 1500000 -390.48827 -390.48827 0.73096792 1.0729229 0.49484211 0.62513875 -390.48827 0 1500100 -390.48827 -390.48827 -0.036368965 -0.28735204 -0.14923028 0.32747544 -390.48827 0 1500200 -390.48827 -390.48827 0.026001959 0.084934761 -0.0010607896 -0.0058680951 -390.48827 0 1500300 -390.48827 -390.48827 0.11731963 0.12776826 0.17354776 0.05064285 -390.48827 0 1500400 -390.48827 -390.48827 -0.059950322 -0.081074094 -0.051218476 -0.047558396 -390.48827 0 1500500 -390.48827 -390.48827 0.011337388 0.01219713 0.010027311 0.011787722 -390.48827 0 1500509 -390.48827 -390.48827 -0.0056863388 -0.0067772215 -0.001393913 -0.0088878818 -390.48827 0 Loop time of 0.788475 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48436607 -390.488267368 -390.488267368 Force two-norm initial, final = 0.657374 1.41487e-05 Force max component initial, final = 0.605913 1.05706e-05 Final line search alpha, max atom move = 1 1.05706e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66924 | 0.66924 | 0.66924 | 0.0 | 84.88 Neigh | 0.032491 | 0.032491 | 0.032491 | 0.0 | 4.12 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 2.79 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.06378 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500509 -390.44441 -390.44441 301.48719 150.55271 99.163536 654.74532 -390.44441 0 1500600 -390.45126 -390.45126 15.413522 -1.3251655 21.57346 25.992273 -390.45126 0 1500700 -390.45132 -390.45132 0.79105018 0.85995516 0.83850926 0.67468612 -390.45132 0 1500800 -390.45132 -390.45132 0.36634551 0.54952794 0.32119036 0.22831824 -390.45132 0 1500900 -390.45132 -390.45132 -0.4439235 0.57214441 -1.5845581 -0.31935677 -390.45132 0 1501000 -390.45132 -390.45132 -0.017346615 -0.024670318 -0.018990918 -0.0083786098 -390.45132 0 1501100 -390.45132 -390.45132 -0.0029625203 -0.0031894045 0.0070309505 -0.012729107 -390.45132 0 1501200 -390.45132 -390.45132 -0.00086888944 -0.0011440765 -0.0010561536 -0.00040643821 -390.45132 0 1501300 -390.45132 -390.45132 1.7613616e-07 -1.6834347e-06 -2.4953717e-07 2.4613803e-06 -390.45132 0 1501400 -390.45132 -390.45132 7.6279246e-09 3.1937182e-09 1.008349e-08 9.6065659e-09 -390.45132 0 1501493 -390.45132 -390.45132 -2.24798e-09 3.3887093e-10 -1.9193624e-09 -5.1634486e-09 -390.45132 0 Loop time of 0.913934 on 1 procs for 984 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.444405954 -390.451323156 -390.451323156 Force two-norm initial, final = 0.842502 7.97161e-12 Force max component initial, final = 0.779012 6.14317e-12 Final line search alpha, max atom move = 1 6.14317e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77985 | 0.77985 | 0.77985 | 0.0 | 85.33 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 3.65 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 2.81 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.11 Other | | 0.0739 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 86 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 : 1501493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501493 -390.42064 -390.42064 288.94539 175.14019 62.086464 629.60953 -390.42064 0 1501500 -390.4248 -390.4248 70.15509 69.580022 70.870336 70.014913 -390.4248 0 1501600 -390.42638 -390.42638 -2.4799708 -4.7062542 -0.21411562 -2.5195425 -390.42638 0 1501700 -390.42641 -390.42641 1.9108783 0.89334173 2.6737821 2.1655111 -390.42641 0 1501800 -390.42642 -390.42642 0.60700642 0.96522226 0.45899294 0.39680406 -390.42642 0 1501900 -390.42642 -390.42642 -0.32084453 -0.58635263 -0.79924941 0.42306844 -390.42642 0 1502000 -390.42642 -390.42642 -0.092155363 -0.19877333 -0.091731548 0.014038784 -390.42642 0 1502100 -390.42642 -390.42642 -0.0033274724 -0.0020480608 -0.0058380838 -0.0020962724 -390.42642 0 1502200 -390.42642 -390.42642 5.7101674e-07 3.54204e-06 -2.6011301e-06 7.7214035e-07 -390.42642 0 1502300 -390.42642 -390.42642 -2.5128265e-08 -1.6004206e-07 9.7190858e-08 -1.2533593e-08 -390.42642 0 1502400 -390.42642 -390.42642 1.4607242e-09 1.7954584e-09 1.4828323e-09 1.1038818e-09 -390.42642 0 1502413 -390.42642 -390.42642 -1.3715412e-09 -2.6876855e-09 -1.9596327e-09 5.3269458e-10 -390.42642 0 Loop time of 0.889668 on 1 procs for 920 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.420638414 -390.426415597 -390.426415597 Force two-norm initial, final = 0.812487 4.48111e-12 Force max component initial, final = 0.749487 3.2005e-12 Final line search alpha, max atom move = 1 3.2005e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7566 | 0.7566 | 0.7566 | 0.0 | 85.04 Neigh | 0.033581 | 0.033581 | 0.033581 | 0.0 | 3.77 Comm | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.10 Other | | 0.07349 | | | 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: 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 = 80 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 : 1502413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502413 -390.40124 -390.40124 104.27169 19.512263 14.395568 278.90724 -390.40124 0 1502500 -390.4022 -390.4022 -0.70306557 1.527155 -1.6399017 -1.9964501 -390.4022 0 1502600 -390.40221 -390.40221 1.2804533 -0.26561702 1.8992067 2.2077703 -390.40221 0 1502700 -390.40221 -390.40221 -0.051844424 -0.17638758 -0.12232926 0.14318357 -390.40221 0 1502800 -390.40221 -390.40221 0.0041073411 0.0041059368 0.0072923799 0.00092370658 -390.40221 0 1502900 -390.40221 -390.40221 -0.00025856943 0.0025118813 0.00094100813 -0.0042285977 -390.40221 0 1503000 -390.40221 -390.40221 -2.1353123e-05 3.9159602e-05 -0.00015044963 4.7230656e-05 -390.40221 0 1503100 -390.40221 -390.40221 -1.6454789e-06 -1.4510668e-06 -1.9677721e-06 -1.5175979e-06 -390.40221 0 1503200 -390.40221 -390.40221 7.3972763e-08 5.7665516e-08 9.9006369e-08 6.5246405e-08 -390.40221 0 1503289 -390.40221 -390.40221 -1.280495e-08 -1.635038e-08 -4.6491205e-09 -1.7415349e-08 -390.40221 0 Loop time of 0.806628 on 1 procs for 876 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401243312 -390.402213441 -390.402213441 Force two-norm initial, final = 0.347202 2.915e-11 Force max component initial, final = 0.332156 2.07387e-11 Final line search alpha, max atom move = 1 2.07387e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70091 | 0.70091 | 0.70091 | 0.0 | 86.89 Neigh | 0.018616 | 0.018616 | 0.018616 | 0.0 | 2.31 Comm | 0.021336 | 0.021336 | 0.021336 | 0.0 | 2.65 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.11 Other | | 0.06473 | | | 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: 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 = 44 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 : 1503289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503289 -390.37136 -390.37136 24.251994 -59.724681 1.7481 130.73256 -390.37136 0 1503300 -390.37152 -390.37152 -7.7213169 -7.3257156 -9.4129273 -6.4253079 -390.37152 0 1503400 -390.37155 -390.37155 0.19922474 -0.62563608 -1.1593498 2.3826601 -390.37155 0 1503500 -390.37155 -390.37155 -0.042214865 -0.077140174 0.0044048043 -0.053909226 -390.37155 0 1503600 -390.37155 -390.37155 -0.02270519 -0.085551001 0.04661911 -0.029183678 -390.37155 0 1503674 -390.37155 -390.37155 -0.02719506 -0.058134356 -0.0081785494 -0.015272274 -390.37155 0 Loop time of 0.36051 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371357463 -390.371550123 -390.371550123 Force two-norm initial, final = 0.17632 7.24037e-05 Force max component initial, final = 0.155713 6.92507e-05 Final line search alpha, max atom move = 1 6.92507e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30882 | 0.30882 | 0.30882 | 0.0 | 85.66 Neigh | 0.012594 | 0.012594 | 0.012594 | 0.0 | 3.49 Comm | 0.0097477 | 0.0097477 | 0.0097477 | 0.0 | 2.70 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.11 Other | | 0.02886 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 28 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 : 1503674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503674 -390.33645 -390.33645 15.685526 -72.184163 15.899266 103.34147 -390.33645 0 1503700 -390.33653 -390.33653 7.4169783 15.100748 0.099306744 7.0508801 -390.33653 0 1503800 -390.33654 -390.33654 1.3372779 2.164714 -0.15821122 2.0053308 -390.33654 0 1503900 -390.33654 -390.33654 0.61876067 0.2419768 0.42970643 1.1845988 -390.33654 0 1504000 -390.33654 -390.33654 0.56918016 1.6695369 -0.28429383 0.32229741 -390.33654 0 1504100 -390.33654 -390.33654 0.039638691 0.044333335 0.047457466 0.027125271 -390.33654 0 1504200 -390.33654 -390.33654 0.011263172 -0.008887231 0.028501532 0.014175215 -390.33654 0 1504300 -390.33654 -390.33654 -0.00073605559 -0.00056834052 -0.00068127412 -0.00095855212 -390.33654 0 1504400 -390.33654 -390.33654 4.7877144e-06 2.6576958e-06 3.364752e-06 8.3406955e-06 -390.33654 0 1504500 -390.33654 -390.33654 2.8131946e-09 1.1437589e-09 -1.5961331e-09 8.8919581e-09 -390.33654 0 1504600 -390.33654 -390.33654 1.1464894e-09 1.5101151e-09 4.8558748e-09 -2.9265215e-09 -390.33654 0 1504616 -390.33654 -390.33654 3.1414666e-09 2.9214692e-09 5.3303194e-09 1.1726111e-09 -390.33654 0 Loop time of 0.858017 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336452994 -390.336542522 -390.336542522 Force two-norm initial, final = 0.153396 7.9785e-12 Force max component initial, final = 0.123091 6.34901e-12 Final line search alpha, max atom move = 1 6.34901e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75899 | 0.75899 | 0.75899 | 0.0 | 88.46 Neigh | 0.0057652 | 0.0057652 | 0.0057652 | 0.0 | 0.67 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.59 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.11 Other | | 0.06998 | | | 8.16 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1504616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504616 -390.3026 -390.3026 36.628395 -47.147742 29.878859 127.15407 -390.3026 0 1504700 -390.3027 -390.3027 0.72284958 0.72754305 0.72644893 0.71455675 -390.3027 0 1504800 -390.3027 -390.3027 -0.60439321 -0.27922019 -1.087592 -0.44636745 -390.3027 0 1504900 -390.3027 -390.3027 -0.35905814 -0.77976442 0.074559688 -0.37196968 -390.3027 0 1505000 -390.3027 -390.3027 -0.30338591 -0.42582385 -0.36898599 -0.1153479 -390.3027 0 1505100 -390.3027 -390.3027 -0.012045102 -0.0020593532 -0.050901811 0.016825858 -390.3027 0 1505200 -390.3027 -390.3027 0.0033017544 0.0019067789 0.0036134544 0.0043850299 -390.3027 0 1505300 -390.3027 -390.3027 -0.00016550954 -0.00019146243 -0.00015260337 -0.00015246283 -390.3027 0 1505311 -390.3027 -390.3027 3.8010203e-06 5.5198987e-05 5.48894e-06 -4.9284866e-05 -390.3027 0 Loop time of 0.620472 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.302600376 -390.302698396 -390.302698396 Force two-norm initial, final = 0.166893 1.4023e-07 Force max component initial, final = 0.151458 6.57579e-08 Final line search alpha, max atom move = 1 6.57579e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54095 | 0.54095 | 0.54095 | 0.0 | 87.18 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 1.72 Comm | 0.016611 | 0.016611 | 0.016611 | 0.0 | 2.68 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.11 Other | | 0.05141 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1505311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505311 -390.27574 -390.27574 63.013066 -3.5224164 29.362525 163.19909 -390.27574 0 1505400 -390.27588 -390.27588 3.131077 3.9878257 2.5135961 2.8918093 -390.27588 0 1505500 -390.27588 -390.27588 -0.26365331 -0.01652418 -0.64630961 -0.12812613 -390.27588 0 1505600 -390.27588 -390.27588 -0.038799667 -0.16917393 -0.18785191 0.24062684 -390.27588 0 1505700 -390.27588 -390.27588 0.0011847724 0.051161274 -0.040508297 -0.0070986595 -390.27588 0 1505800 -390.27588 -390.27588 9.7699191e-06 -0.00055515607 0.001682849 -0.0010983832 -390.27588 0 1505900 -390.27588 -390.27588 -2.8581088e-06 6.0955243e-05 -0.00011387883 4.4349257e-05 -390.27588 0 1506000 -390.27588 -390.27588 -2.5480392e-08 -2.7035997e-07 6.421926e-07 -4.4827381e-07 -390.27588 0 1506079 -390.27588 -390.27588 1.3351988e-07 -1.5554638e-07 4.3424646e-07 1.2185957e-07 -390.27588 0 Loop time of 0.787862 on 1 procs for 768 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275740729 -390.275878683 -390.275878683 Force two-norm initial, final = 0.19891 5.69666e-10 Force max component initial, final = 0.194402 5.17328e-10 Final line search alpha, max atom move = 1 5.17328e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67536 | 0.67536 | 0.67536 | 0.0 | 85.72 Neigh | 0.013131 | 0.013131 | 0.013131 | 0.0 | 1.67 Comm | 0.03267 | 0.03267 | 0.03267 | 0.0 | 4.15 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.11 Other | | 0.0657 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1506079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506079 -390.26039 -390.26039 90.304556 52.727506 23.897035 194.28913 -390.26039 0 1506100 -390.26053 -390.26053 5.9796718 13.263075 1.6989402 2.9770001 -390.26053 0 1506200 -390.26058 -390.26058 -0.02277997 -0.36292183 -0.090801105 0.38538302 -390.26058 0 1506300 -390.26058 -390.26058 -0.025788997 0.52876183 -0.2009363 -0.40519252 -390.26058 0 1506400 -390.26058 -390.26058 0.0093633544 0.028416115 0.0052879282 -0.0056139802 -390.26058 0 1506500 -390.26058 -390.26058 -0.0056092689 0.0051283381 -0.0076543115 -0.014301833 -390.26058 0 1506600 -390.26058 -390.26058 0.0001815886 0.00024273899 3.9406044e-05 0.00026262077 -390.26058 0 1506700 -390.26058 -390.26058 4.525893e-07 3.3614436e-06 -7.2418918e-06 5.2382161e-06 -390.26058 0 1506800 -390.26058 -390.26058 2.3932911e-07 1.896241e-07 2.9321248e-07 2.3515076e-07 -390.26058 0 1506898 -390.26058 -390.26058 -4.4233771e-09 1.7710427e-09 -8.9893979e-09 -6.051776e-09 -390.26058 0 Loop time of 0.815857 on 1 procs for 819 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 = -390.260390517 -390.26057565 -390.26057565 Force two-norm initial, final = 0.242719 1.38574e-11 Force max component initial, final = 0.231456 1.07111e-11 Final line search alpha, max atom move = 1 1.07111e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69616 | 0.69616 | 0.69616 | 0.0 | 85.33 Neigh | 0.024568 | 0.024568 | 0.024568 | 0.0 | 3.01 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.81 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.12 Other | | 0.07106 | | | 8.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 50 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 : 1506898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506898 -390.25842 -390.25842 103.48553 94.451742 18.028695 197.97615 -390.25842 0 1506900 -390.25844 -390.25844 -11.947805 -8.358942 -13.131093 -14.35338 -390.25844 0 1507000 -390.2586 -390.2586 -1.3178313 0.53433238 -8.817071 4.3292448 -390.2586 0 1507100 -390.25861 -390.25861 0.58773838 0.71908002 0.87893908 0.16519604 -390.25861 0 1507200 -390.25861 -390.25861 0.003529709 0.0038699318 0.0030415417 0.0036776535 -390.25861 0 1507213 -390.25861 -390.25861 0.0017667522 -0.01149998 -0.01686708 0.033667317 -390.25861 0 Loop time of 0.329409 on 1 procs for 315 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.258420538 -390.258605365 -390.258605365 Force two-norm initial, final = 0.263192 4.70675e-05 Force max component initial, final = 0.235879 4.01127e-05 Final line search alpha, max atom move = 1 4.01127e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27301 | 0.27301 | 0.27301 | 0.0 | 82.88 Neigh | 0.019288 | 0.019288 | 0.019288 | 0.0 | 5.86 Comm | 0.0095677 | 0.0095677 | 0.0095677 | 0.0 | 2.90 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.12 Other | | 0.02707 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1507213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507213 -390.26822 -390.26822 94.063722 101.31153 15.316187 165.56345 -390.26822 0 1507300 -390.26834 -390.26834 -0.3137567 -2.3253404 0.34430912 1.0397612 -390.26834 0 1507400 -390.26834 -390.26834 0.22750102 0.1163373 0.24951813 0.31664762 -390.26834 0 1507500 -390.26834 -390.26834 0.74021332 0.2090289 0.94841821 1.0631929 -390.26834 0 1507600 -390.26834 -390.26834 0.043758983 0.048568909 0.023816172 0.058891867 -390.26834 0 1507700 -390.26834 -390.26834 0.0026573501 0.0039645729 0.0048091332 -0.00080165595 -390.26834 0 1507800 -390.26834 -390.26834 0.013406145 0.0015438982 0.013995374 0.024679161 -390.26834 0 1507900 -390.26834 -390.26834 0.00030465595 0.00071587521 0.00034173157 -0.00014363892 -390.26834 0 1508000 -390.26834 -390.26834 -1.2920219e-05 -2.1522228e-05 -2.0169481e-06 -1.5221481e-05 -390.26834 0 1508100 -390.26834 -390.26834 2.5494299e-07 3.4566815e-07 1.8250272e-07 2.3665812e-07 -390.26834 0 1508113 -390.26834 -390.26834 -3.2345649e-08 -3.2174661e-08 -3.5034822e-08 -2.9827464e-08 -390.26834 0 Loop time of 1.11191 on 1 procs for 900 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.268216791 -390.268338324 -390.268338324 Force two-norm initial, final = 0.232733 8.01853e-11 Force max component initial, final = 0.197289 4.1757e-11 Final line search alpha, max atom move = 1 4.1757e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95462 | 0.95462 | 0.95462 | 0.0 | 85.85 Neigh | 0.013909 | 0.013909 | 0.013909 | 0.0 | 1.25 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 3.59 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.1023 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1508113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508113 -390.28551 -390.28551 78.263289 91.126456 20.309108 123.3543 -390.28551 0 1508200 -390.28557 -390.28557 -4.8705708 -13.051248 1.0370594 -2.5975235 -390.28557 0 1508300 -390.28558 -390.28558 0.2760134 0.0098367869 0.57366015 0.24454326 -390.28558 0 1508400 -390.28558 -390.28558 0.21663786 0.0013119942 0.47027176 0.17832983 -390.28558 0 1508500 -390.28558 -390.28558 0.069471523 -0.031922633 0.027456013 0.21288119 -390.28558 0 1508600 -390.28558 -390.28558 0.00016781981 -0.00047002822 0.00085759205 0.0001158956 -390.28558 0 1508700 -390.28558 -390.28558 0.0020392666 0.0015578663 0.0027732772 0.0017866564 -390.28558 0 1508800 -390.28558 -390.28558 5.1013613e-05 7.5351419e-05 9.0895617e-05 -1.3206197e-05 -390.28558 0 1508817 -390.28558 -390.28558 -7.9424125e-06 -0.00037890757 3.0288501e-05 0.00032479183 -390.28558 0 Loop time of 0.96575 on 1 procs for 704 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285509852 -390.285577253 -390.285577253 Force two-norm initial, final = 0.185162 6.0522e-07 Force max component initial, final = 0.147011 4.51588e-07 Final line search alpha, max atom move = 1 4.51588e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83464 | 0.83464 | 0.83464 | 0.0 | 86.42 Neigh | 0.01586 | 0.01586 | 0.01586 | 0.0 | 1.64 Comm | 0.020206 | 0.020206 | 0.020206 | 0.0 | 2.09 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.08 Other | | 0.09415 | | | 9.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1508817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508817 -390.30488 -390.30488 61.869425 75.754572 38.16766 71.686042 -390.30488 0 1508900 -390.30492 -390.30492 2.6447859 1.5751989 3.7496882 2.6094707 -390.30492 0 1509000 -390.30492 -390.30492 0.087934503 0.029602574 0.16508371 0.069117226 -390.30492 0 1509100 -390.30492 -390.30492 0.0080965223 0.1481203 -0.15561095 0.031780225 -390.30492 0 1509200 -390.30492 -390.30492 -0.00018660819 0.0016958159 0.002255392 -0.0045110325 -390.30492 0 1509300 -390.30492 -390.30492 9.0809429e-07 1.4564312e-07 4.7135377e-07 2.107286e-06 -390.30492 0 1509400 -390.30492 -390.30492 -1.3615103e-09 -6.5145908e-09 9.5401385e-09 -7.1100787e-09 -390.30492 0 1509453 -390.30492 -390.30492 2.055909e-09 3.0862039e-09 3.0407962e-09 4.0727062e-11 -390.30492 0 Loop time of 1.05759 on 1 procs for 636 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304882092 -390.304923453 -390.304923453 Force two-norm initial, final = 0.134068 6.22467e-12 Force max component initial, final = 0.0902919 3.67854e-12 Final line search alpha, max atom move = 1 3.67854e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89889 | 0.89889 | 0.89889 | 0.0 | 84.99 Neigh | 0.014192 | 0.014192 | 0.014192 | 0.0 | 1.34 Comm | 0.033159 | 0.033159 | 0.033159 | 0.0 | 3.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1105 | | | 10.45 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1509453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509453 -390.32148 -390.32148 22.01375 37.942106 47.047349 -18.948204 -390.32148 0 1509500 -390.32161 -390.32161 2.6732787 0.21009534 5.3344989 2.4752418 -390.32161 0 1509600 -390.32161 -390.32161 -0.075754806 -0.12031213 -0.10278712 -0.0041651654 -390.32161 0 1509700 -390.32161 -390.32161 -0.22206163 -0.46049216 0.11106225 -0.31675497 -390.32161 0 1509800 -390.32161 -390.32161 -0.031088257 0.00017358346 -0.053236817 -0.040201537 -390.32161 0 1509900 -390.32161 -390.32161 -9.9587706e-05 -0.00064233728 0.00035115801 -7.5838515e-06 -390.32161 0 1510000 -390.32161 -390.32161 -5.0025614e-08 -8.6720583e-07 -1.3390821e-06 2.0562111e-06 -390.32161 0 1510100 -390.32161 -390.32161 2.0879421e-07 2.6914889e-07 1.4031065e-07 2.1692308e-07 -390.32161 0 1510200 -390.32161 -390.32161 -7.3819752e-11 7.3000195e-10 -4.3392835e-10 -5.1753286e-10 -390.32161 0 1510219 -390.32161 -390.32161 1.5274911e-09 -1.3986489e-09 1.975861e-09 4.0052613e-09 -390.32161 0 Loop time of 1.23274 on 1 procs for 766 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321484454 -390.321608571 -390.321608571 Force two-norm initial, final = 0.0849578 6.25534e-12 Force max component initial, final = 0.05608 4.77451e-12 Final line search alpha, max atom move = 1 4.77451e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 89.69 Neigh | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 0.66 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 1.82 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.08 Other | | 0.09536 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1510219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510219 -390.33368 -390.33368 -71.331794 -44.579806 27.226293 -196.64187 -390.33368 0 1510300 -390.3347 -390.3347 8.1813468 18.593221 8.9513514 -3.000532 -390.3347 0 1510400 -390.33471 -390.33471 1.3632812 0.56960479 -0.092955969 3.6131948 -390.33471 0 1510500 -390.33471 -390.33471 0.026911578 0.041740677 -8.2053687e-05 0.039076109 -390.33471 0 1510600 -390.33471 -390.33471 -0.014245924 0.029213469 -0.019917177 -0.052034064 -390.33471 0 1510700 -390.33471 -390.33471 -0.00059005863 -0.00090686469 0.00033032694 -0.0011936382 -390.33471 0 1510800 -390.33471 -390.33471 -0.00089889944 -0.00092970004 -0.00030727768 -0.0014597206 -390.33471 0 1510900 -390.33471 -390.33471 -0.00024480674 -1.5412337e-05 -0.0013141784 0.00059517056 -390.33471 0 1511000 -390.33471 -390.33471 1.1362412e-06 1.1372082e-06 1.145151e-06 1.1263642e-06 -390.33471 0 1511100 -390.33471 -390.33471 -3.3294048e-10 4.4545036e-09 -1.3212541e-09 -4.132071e-09 -390.33471 0 1511135 -390.33471 -390.33471 8.70925e-10 4.0957486e-10 1.465721e-09 7.3747911e-10 -390.33471 0 Loop time of 0.980748 on 1 procs for 916 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333680556 -390.33471448 -390.33471448 Force two-norm initial, final = 0.257349 4.42424e-12 Force max component initial, final = 0.234397 1.74662e-12 Final line search alpha, max atom move = 1 1.74662e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84191 | 0.84191 | 0.84191 | 0.0 | 85.84 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 3.01 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 2.69 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.11 Other | | 0.08171 | | | 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: 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 = 64 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 : 1511135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511135 -390.34821 -390.34821 -254.00514 -196.7244 -28.930948 -536.36008 -390.34821 0 1511200 -390.35548 -390.35548 91.746515 109.95954 42.237086 123.04292 -390.35548 0 1511300 -390.3557 -390.3557 3.2638018 5.618534 1.8496059 2.3232655 -390.3557 0 1511400 -390.3557 -390.3557 2.0554096 1.3982315 3.5865817 1.1814156 -390.3557 0 1511500 -390.3557 -390.3557 -0.64176844 -0.34596972 -2.556177 0.97684139 -390.3557 0 1511600 -390.3557 -390.3557 0.045855992 0.039660665 0.037595885 0.060311427 -390.3557 0 1511700 -390.3557 -390.3557 0.0031844346 0.020442403 -0.024177238 0.013288139 -390.3557 0 1511800 -390.3557 -390.3557 0.0050713799 0.008503672 0.0012869862 0.0054234815 -390.3557 0 1511900 -390.3557 -390.3557 4.0770351e-07 2.8278418e-07 1.2149626e-06 -2.7463628e-07 -390.3557 0 1511965 -390.3557 -390.3557 1.0486786e-07 1.1321301e-07 1.076201e-07 9.3770473e-08 -390.3557 0 Loop time of 0.923082 on 1 procs for 830 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.348214983 -390.355704984 -390.355704984 Force two-norm initial, final = 0.707099 2.91213e-10 Force max component initial, final = 0.639215 1.34842e-10 Final line search alpha, max atom move = 1 1.34842e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76628 | 0.76628 | 0.76628 | 0.0 | 83.01 Neigh | 0.037488 | 0.037488 | 0.037488 | 0.0 | 4.06 Comm | 0.025419 | 0.025419 | 0.025419 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.09281 | | | 10.05 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 80 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 : 1511965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511965 -390.388 -390.388 -323.80963 -202.45606 -99.296516 -669.67632 -390.388 0 1512000 -390.39563 -390.39563 -196.60998 -313.33909 -194.23231 -82.258527 -390.39563 0 1512100 -390.39659 -390.39659 -3.3758763 0.84504377 1.0774991 -12.050172 -390.39659 0 1512200 -390.39664 -390.39664 0.29105697 0.028515037 0.031271632 0.81338425 -390.39664 0 1512300 -390.39664 -390.39664 0.34706714 0.6949254 -0.037261298 0.3835373 -390.39664 0 1512400 -390.39664 -390.39664 -0.31642226 -0.54357909 -0.40532899 -0.00035869378 -390.39664 0 1512500 -390.39664 -390.39664 -0.085325982 -0.092345208 -0.1133284 -0.050304335 -390.39664 0 1512600 -390.39664 -390.39664 -0.073772123 -0.067134732 -0.083391849 -0.070789788 -390.39664 0 1512700 -390.39664 -390.39664 0.029347143 0.020667001 0.049743906 0.017630522 -390.39664 0 1512800 -390.39664 -390.39664 -0.0021372809 -0.0049998073 -0.0050323288 0.0036202936 -390.39664 0 1512900 -390.39664 -390.39664 -3.3914493e-06 0.00052244748 -0.00019412236 -0.00033849947 -390.39664 0 1513000 -390.39664 -390.39664 1.865655e-05 -2.0036392e-05 4.9515903e-05 2.6490138e-05 -390.39664 0 1513100 -390.39664 -390.39664 -3.9267801e-07 -3.6767941e-07 -3.5738355e-07 -4.5297106e-07 -390.39664 0 1513200 -390.39664 -390.39664 -2.24761e-08 -3.1613659e-08 -4.0264719e-08 4.4500768e-09 -390.39664 0 1513275 -390.39664 -390.39664 1.1911247e-09 -3.7505907e-09 4.4708451e-09 2.8531196e-09 -390.39664 0 Loop time of 1.93742 on 1 procs for 1310 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.388000242 -390.39663669 -390.39663669 Force two-norm initial, final = 0.871482 1.03737e-11 Force max component initial, final = 0.797491 5.31984e-12 Final line search alpha, max atom move = 1 5.31984e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6654 | 1.6654 | 1.6654 | 0.0 | 85.96 Neigh | 0.081786 | 0.081786 | 0.081786 | 0.0 | 4.22 Comm | 0.050444 | 0.050444 | 0.050444 | 0.0 | 2.60 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.08 Other | | 0.138 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513275 -390.43816 -390.43816 -238.90353 -67.085559 -134.14996 -515.47508 -390.43816 0 1513300 -390.44159 -390.44159 -10.402609 -20.001049 -6.0349313 -5.1718475 -390.44159 0 1513400 -390.44207 -390.44207 -0.007711835 12.341851 -12.0999 -0.26508667 -390.44207 0 1513500 -390.44209 -390.44209 -0.28245964 -0.36750345 -0.079506915 -0.40036855 -390.44209 0 1513600 -390.44209 -390.44209 -0.16285968 -0.12301348 -0.2425371 -0.12302845 -390.44209 0 1513700 -390.44209 -390.44209 0.033044075 -0.068838018 -0.30489296 0.4728632 -390.44209 0 1513800 -390.44209 -390.44209 0.027152851 0.029557478 0.081734879 -0.029833804 -390.44209 0 1513900 -390.44209 -390.44209 0.0027986281 0.0017842432 0.0032060831 0.0034055581 -390.44209 0 1514000 -390.44209 -390.44209 1.6480838e-05 -0.00042710843 0.0002984655 0.00017808545 -390.44209 0 1514100 -390.44209 -390.44209 3.0891725e-08 -9.0556826e-08 1.598509e-08 1.6724691e-07 -390.44209 0 1514200 -390.44209 -390.44209 4.5356793e-09 8.7202106e-09 -8.3711317e-10 5.7239405e-09 -390.44209 0 1514278 -390.44209 -390.44209 -1.6191851e-10 2.4260176e-11 4.9901914e-10 -1.0090348e-09 -390.44209 0 Loop time of 1.06805 on 1 procs for 1003 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438156183 -390.44209276 -390.44209276 Force two-norm initial, final = 0.661805 1.82329e-12 Force max component initial, final = 0.613412 1.20083e-12 Final line search alpha, max atom move = 1 1.20083e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90357 | 0.90357 | 0.90357 | 0.0 | 84.60 Neigh | 0.04656 | 0.04656 | 0.04656 | 0.0 | 4.36 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 2.75 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.11 Other | | 0.08716 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 102 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 : 1514278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514278 -390.47638 -390.47638 -167.49434 -7.471115 -132.91586 -362.09605 -390.47638 0 1514300 -390.47789 -390.47789 7.9484668 -6.3049741 18.24663 11.903744 -390.47789 0 1514400 -390.47812 -390.47812 1.6127409 1.1028003 2.3509446 1.3844777 -390.47812 0 1514500 -390.47812 -390.47812 -0.02235669 0.28014828 0.53269895 -0.8799173 -390.47812 0 1514600 -390.47812 -390.47812 0.035031391 0.051394577 0.03564026 0.018059338 -390.47812 0 1514700 -390.47812 -390.47812 3.6267071e-05 0.00024457143 5.4747645e-05 -0.00019051787 -390.47812 0 1514800 -390.47812 -390.47812 3.1622395e-07 -1.2550459e-06 -8.787974e-07 3.0825151e-06 -390.47812 0 1514900 -390.47812 -390.47812 2.3485328e-11 4.5881445e-08 -7.8184103e-09 -3.7992578e-08 -390.47812 0 1514977 -390.47812 -390.47812 4.3008896e-08 2.7178849e-08 9.1685939e-08 1.01619e-08 -390.47812 0 Loop time of 1.02335 on 1 procs for 699 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476378102 -390.478123616 -390.478123616 Force two-norm initial, final = 0.474341 1.1816e-10 Force max component initial, final = 0.430708 1.09043e-10 Final line search alpha, max atom move = 1 1.09043e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89285 | 0.89285 | 0.89285 | 0.0 | 87.25 Neigh | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.33 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 1.99 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.09 Other | | 0.08532 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 1514977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514977 -390.49989 -390.49989 -118.79195 -25.992519 -102.06103 -228.32231 -390.49989 0 1515000 -390.50046 -390.50046 -49.371629 -87.629879 -32.972973 -27.512036 -390.50046 0 1515100 -390.50053 -390.50053 -0.65340483 -1.5470863 -0.5933978 0.18026958 -390.50053 0 1515200 -390.50053 -390.50053 -0.020219598 -0.050106485 -0.081465032 0.070912722 -390.50053 0 1515300 -390.50053 -390.50053 -0.089033505 0.0019360209 -0.16021311 -0.10882343 -390.50053 0 1515400 -390.50053 -390.50053 -0.003464514 -0.0030467663 0.0034151647 -0.010761941 -390.50053 0 1515500 -390.50053 -390.50053 -0.0014663774 -0.0013363131 0.0033702417 -0.0064330609 -390.50053 0 1515600 -390.50053 -390.50053 -0.00088518984 -0.00060348379 -0.0067801277 0.004728042 -390.50053 0 1515700 -390.50053 -390.50053 -0.00063583974 -4.2329636e-05 -7.9926577e-05 -0.001785263 -390.50053 0 1515800 -390.50053 -390.50053 1.4858648e-06 -2.6780603e-07 -2.0128507e-06 6.7382512e-06 -390.50053 0 1515900 -390.50053 -390.50053 -9.1850536e-09 -4.5073059e-09 -1.2170994e-08 -1.0876861e-08 -390.50053 0 1516000 -390.50053 -390.50053 -4.6848727e-09 -1.0329857e-08 -1.3185627e-09 -2.4061987e-09 -390.50053 0 1516005 -390.50053 -390.50053 5.7339803e-09 8.0253921e-09 2.5571892e-09 6.6193597e-09 -390.50053 0 Loop time of 0.999018 on 1 procs for 1028 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 = -390.499886318 -390.500527051 -390.500527051 Force two-norm initial, final = 0.308035 1.4897e-11 Force max component initial, final = 0.271512 9.541e-12 Final line search alpha, max atom move = 1 9.541e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86278 | 0.86278 | 0.86278 | 0.0 | 86.36 Neigh | 0.020906 | 0.020906 | 0.020906 | 0.0 | 2.09 Comm | 0.027693 | 0.027693 | 0.027693 | 0.0 | 2.77 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.11 Other | | 0.08636 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1516005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516005 -390.50851 -390.50851 -52.074482 -18.998366 -60.050206 -77.174873 -390.50851 0 1516100 -390.50856 -390.50856 0.96140377 0.71741186 0.90274852 1.2640509 -390.50856 0 1516200 -390.50856 -390.50856 -0.061659341 -0.015737479 -0.037434678 -0.13180587 -390.50856 0 1516300 -390.50856 -390.50856 -0.0013090539 -0.0026936063 -0.0023037393 0.001070184 -390.50856 0 1516400 -390.50856 -390.50856 0.0034987014 0.0024589572 0.0052180023 0.0028191448 -390.50856 0 1516402 -390.50856 -390.50856 0.00023087099 0.0031294777 -2.8853505e-05 -0.0024080112 -390.50856 0 Loop time of 0.456418 on 1 procs for 397 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508505646 -390.508559254 -390.508559254 Force two-norm initial, final = 0.120088 4.88155e-06 Force max component initial, final = 0.0917568 3.72043e-06 Final line search alpha, max atom move = 1 3.72043e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37911 | 0.37911 | 0.37911 | 0.0 | 83.06 Neigh | 0.029758 | 0.029758 | 0.029758 | 0.0 | 6.52 Comm | 0.010434 | 0.010434 | 0.010434 | 0.0 | 2.29 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.03662 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1516402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516402 -390.50122 -390.50122 39.472907 27.698941 -9.7265741 100.44635 -390.50122 0 1516500 -390.5014 -390.5014 -1.8750731 2.4015443 -8.7194257 0.69266203 -390.5014 0 1516600 -390.5014 -390.5014 -0.28858303 0.093350304 -0.44198165 -0.51711773 -390.5014 0 1516700 -390.5014 -390.5014 -0.44685511 -0.14385239 -0.98417125 -0.21254169 -390.5014 0 1516800 -390.5014 -390.5014 0.083853719 -0.030018064 0.13924709 0.14233213 -390.5014 0 1516900 -390.5014 -390.5014 0.11087528 0.16193911 0.040994016 0.12969273 -390.5014 0 1517000 -390.5014 -390.5014 0.10672361 0.14641257 0.13823307 0.035525175 -390.5014 0 1517100 -390.5014 -390.5014 0.064292861 0.017408168 0.085400297 0.090070118 -390.5014 0 1517200 -390.5014 -390.5014 -0.0012152308 -0.0012511266 0.00087225385 -0.0032668198 -390.5014 0 1517300 -390.5014 -390.5014 -0.00036006796 -0.00043140014 -0.0015955424 0.00094673868 -390.5014 0 1517370 -390.5014 -390.5014 4.7073521e-05 0.00019112521 0.00010681264 -0.00015671729 -390.5014 0 Loop time of 1.03055 on 1 procs for 968 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501216478 -390.501402447 -390.501402447 Force two-norm initial, final = 0.133051 3.24599e-07 Force max component initial, final = 0.119417 2.27232e-07 Final line search alpha, max atom move = 1 2.27232e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88569 | 0.88569 | 0.88569 | 0.0 | 85.94 Neigh | 0.010408 | 0.010408 | 0.010408 | 0.0 | 1.01 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 2.59 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.11 Other | | 0.1065 | | | 10.33 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1517370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517370 -390.47737 -390.47737 117.15558 39.590194 35.378886 276.49766 -390.47737 0 1517400 -390.47843 -390.47843 -4.7816678 27.294874 -13.347994 -28.291883 -390.47843 0 1517500 -390.47848 -390.47848 -0.28616157 -0.42885954 -0.0029835137 -0.42664166 -390.47848 0 1517600 -390.47848 -390.47848 -0.4691456 0.18181529 -0.90575421 -0.68349787 -390.47848 0 1517700 -390.47848 -390.47848 -0.34158133 -0.034744362 -0.82597775 -0.16402189 -390.47848 0 1517800 -390.47848 -390.47848 0.093347105 0.096399136 0.097129925 0.086512254 -390.47848 0 1517900 -390.47848 -390.47848 0.060920656 0.037410637 0.072913883 0.072437447 -390.47848 0 1518000 -390.47848 -390.47848 0.016343659 0.016699619 0.019789647 0.012541713 -390.47848 0 1518100 -390.47848 -390.47848 0.051138899 0.017871855 0.19291993 -0.057375094 -390.47848 0 1518200 -390.47848 -390.47848 -0.0064795623 0.00076227267 -0.01084168 -0.0093592797 -390.47848 0 1518236 -390.47848 -390.47848 -0.03233505 -0.038682225 -0.029102488 -0.029220437 -390.47848 0 Loop time of 0.883207 on 1 procs for 866 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477367655 -390.478481439 -390.478481439 Force two-norm initial, final = 0.353757 7.20229e-05 Force max component initial, final = 0.328736 4.59996e-05 Final line search alpha, max atom move = 1 4.59996e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7213 | 0.7213 | 0.7213 | 0.0 | 81.67 Neigh | 0.052843 | 0.052843 | 0.052843 | 0.0 | 5.98 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 3.38 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.09 Other | | 0.07822 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1518236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518236 -390.43886 -390.43886 174.27696 11.220311 66.01173 445.59884 -390.43886 0 1518300 -390.44151 -390.44151 -22.05512 -34.861816 -5.9194154 -25.38413 -390.44151 0 1518400 -390.44154 -390.44154 1.0975641 2.1338427 3.3405265 -2.1816769 -390.44154 0 1518500 -390.44154 -390.44154 0.6275043 0.76723522 1.1261488 -0.010871154 -390.44154 0 1518600 -390.44154 -390.44154 0.21179268 0.73477811 0.016201867 -0.11560194 -390.44154 0 1518700 -390.44154 -390.44154 0.032529749 0.040120977 0.042117781 0.01535049 -390.44154 0 1518800 -390.44154 -390.44154 0.049713844 -0.020764642 0.08185379 0.088052385 -390.44154 0 1518900 -390.44154 -390.44154 0.0030410755 0.0041665316 0.0024411556 0.0025155392 -390.44154 0 1519000 -390.44154 -390.44154 0.0018874895 0.0019387027 0.0023479977 0.001375768 -390.44154 0 1519100 -390.44154 -390.44154 9.2215342e-06 7.1145582e-06 1.2445064e-06 1.9305538e-05 -390.44154 0 1519200 -390.44154 -390.44154 2.1743162e-10 7.3708948e-09 -9.5439037e-09 2.8253038e-09 -390.44154 0 1519221 -390.44154 -390.44154 -5.2329027e-10 -6.1692391e-09 7.3305563e-10 3.8663127e-09 -390.44154 0 Loop time of 1.24656 on 1 procs for 985 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438855364 -390.441539875 -390.441539875 Force two-norm initial, final = 0.563748 9.93619e-12 Force max component initial, final = 0.529864 7.33859e-12 Final line search alpha, max atom move = 1 7.33859e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 86.53 Neigh | 0.032055 | 0.032055 | 0.032055 | 0.0 | 2.57 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.07 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.08 Other | | 0.1089 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519221 -390.39124 -390.39124 258.0901 48.22086 92.601216 633.44822 -390.39124 0 1519300 -390.39671 -390.39671 -23.101168 -42.88509 -24.211947 -2.2064657 -390.39671 0 1519400 -390.39676 -390.39676 -0.080550552 0.57765729 -0.055066354 -0.76424259 -390.39676 0 1519500 -390.39676 -390.39676 -0.05699808 0.64113713 0.082878175 -0.89500955 -390.39676 0 1519600 -390.39676 -390.39676 -0.14412152 -0.072297576 -0.29626895 -0.063798031 -390.39676 0 1519700 -390.39676 -390.39676 -0.0058629484 -0.019991522 -0.0022508877 0.0046535644 -390.39676 0 1519800 -390.39676 -390.39676 -0.0095143809 -0.012816445 -0.010567671 -0.0051590268 -390.39676 0 1519900 -390.39676 -390.39676 -0.0027724386 0.0045250579 -0.009794428 -0.0030479456 -390.39676 0 1519927 -390.39676 -390.39676 0.0026780711 0.00089915244 0.0020684462 0.0050666147 -390.39676 0 Loop time of 0.822515 on 1 procs for 706 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391236959 -390.396757545 -390.396757545 Force two-norm initial, final = 0.800418 8.19012e-06 Force max component initial, final = 0.753403 6.02539e-06 Final line search alpha, max atom move = 1 6.02539e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6872 | 0.6872 | 0.6872 | 0.0 | 83.55 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 5.28 Comm | 0.02974 | 0.02974 | 0.02974 | 0.0 | 3.62 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.10 Other | | 0.06122 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 96 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 : 1519927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519927 -390.34927 -390.34927 368.87381 195.66499 108.80366 802.15277 -390.34927 0 1520000 -390.35877 -390.35877 12.260241 22.45721 16.588673 -2.2651603 -390.35877 0 1520100 -390.35888 -390.35888 -1.1733896 -4.4617403 3.2380285 -2.296457 -390.35888 0 1520200 -390.35888 -390.35888 -0.24735651 0.0017321524 -0.99376694 0.24996525 -390.35888 0 1520300 -390.35888 -390.35888 -0.083637996 -0.053576298 -0.44124185 0.24390416 -390.35888 0 1520400 -390.35888 -390.35888 -0.056609625 -0.14578759 -0.11583701 0.091795729 -390.35888 0 1520500 -390.35888 -390.35888 -0.052297549 -0.10642285 -0.033795991 -0.016673805 -390.35888 0 1520600 -390.35888 -390.35888 -0.0063617941 -0.009081132 -0.0044585877 -0.0055456626 -390.35888 0 1520700 -390.35888 -390.35888 -0.00032160737 0.010723008 0.00078487221 -0.012472703 -390.35888 0 1520800 -390.35888 -390.35888 -9.3611529e-05 -0.00015528116 5.6805603e-05 -0.00018235903 -390.35888 0 1520900 -390.35888 -390.35888 -7.0406005e-07 -7.7444974e-07 -6.6652014e-07 -6.7121027e-07 -390.35888 0 1520993 -390.35888 -390.35888 3.5140398e-09 7.6426642e-09 -3.0155919e-09 5.9150473e-09 -390.35888 0 Loop time of 1.64733 on 1 procs for 1066 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349270986 -390.358881763 -390.358881763 Force two-norm initial, final = 1.03434 2.88476e-11 Force max component initial, final = 0.954403 9.09828e-12 Final line search alpha, max atom move = 1 9.09828e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 81.07 Neigh | 0.08695 | 0.08695 | 0.08695 | 0.0 | 5.28 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 4.20 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.08 Other | | 0.1542 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520993 -390.38937 -390.38937 -66.181016 -26.048544 49.308463 -221.80297 -390.38937 0 1521000 -390.38979 -390.38979 -15.207413 -10.253388 -18.053154 -17.315696 -390.38979 0 1521100 -390.39003 -390.39003 -3.7574088 -6.8259845 -2.4249722 -2.0212696 -390.39003 0 1521200 -390.39003 -390.39003 0.80273408 0.52709959 1.0625488 0.81855387 -390.39003 0 1521300 -390.39003 -390.39003 -0.14828771 -0.019826546 -0.13036873 -0.29466787 -390.39003 0 1521400 -390.39003 -390.39003 -0.018390025 0.068525033 -0.016973972 -0.10672114 -390.39003 0 1521500 -390.39003 -390.39003 -0.00049540694 -0.0004946797 -0.00071570199 -0.00027583913 -390.39003 0 1521600 -390.39003 -390.39003 4.5375461e-06 1.0132857e-05 -2.5792829e-06 6.0590645e-06 -390.39003 0 1521700 -390.39003 -390.39003 2.4767753e-08 5.459125e-07 8.1745101e-08 -5.5335434e-07 -390.39003 0 1521800 -390.39003 -390.39003 9.1821543e-08 1.1472857e-07 5.823013e-08 1.0250593e-07 -390.39003 0 1521854 -390.39003 -390.39003 3.0460595e-09 1.2174813e-09 3.7067638e-09 4.2139332e-09 -390.39003 0 Loop time of 1.48767 on 1 procs for 861 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.389371558 -390.390030709 -390.390030709 Force two-norm initial, final = 0.280048 8.09684e-12 Force max component initial, final = 0.264059 5.01723e-12 Final line search alpha, max atom move = 1 5.01723e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2747 | 1.2747 | 1.2747 | 0.0 | 85.68 Neigh | 0.01562 | 0.01562 | 0.01562 | 0.0 | 1.05 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 5.36 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.07 Other | | 0.1165 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1521854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521854 -390.35712 -390.35712 339.29295 205.021 91.287422 721.57044 -390.35712 0 1521900 -390.36399 -390.36399 -3.2191152 16.971599 -26.783749 0.15480387 -390.36399 0 1522000 -390.36428 -390.36428 1.0383571 1.0422887 1.1138193 0.95896324 -390.36428 0 1522100 -390.36428 -390.36428 1.7002466 2.155477 1.1655655 1.7796973 -390.36428 0 1522200 -390.36428 -390.36428 0.036233649 0.048476776 -0.0093751029 0.069599274 -390.36428 0 1522300 -390.36428 -390.36428 -0.0050363273 0.0030903435 0.0017133099 -0.019912635 -390.36428 0 1522400 -390.36428 -390.36428 -0.045682739 -0.090466268 -0.0068401325 -0.039741816 -390.36428 0 1522500 -390.36428 -390.36428 -0.0015971927 -0.0021560035 -0.0018731735 -0.00076240118 -390.36428 0 1522600 -390.36428 -390.36428 0.00010746479 0.00022925024 0.0025409354 -0.0024477913 -390.36428 0 1522700 -390.36428 -390.36428 -4.1333463e-05 -0.00014610197 -2.5368443e-05 4.7470027e-05 -390.36428 0 1522800 -390.36428 -390.36428 1.5466546e-07 1.0267206e-07 4.2989339e-07 -6.856908e-08 -390.36428 0 1522900 -390.36428 -390.36428 6.5248182e-09 5.4653945e-09 7.0268171e-09 7.0822429e-09 -390.36428 0 1522959 -390.36428 -390.36428 3.5358226e-09 -1.3124066e-09 7.3472654e-09 4.5726091e-09 -390.36428 0 Loop time of 1.24011 on 1 procs for 1105 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357121752 -390.364284866 -390.364284866 Force two-norm initial, final = 0.936976 1.05033e-11 Force max component initial, final = 0.858927 8.75076e-12 Final line search alpha, max atom move = 1 8.75076e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 85.00 Neigh | 0.029453 | 0.029453 | 0.029453 | 0.0 | 2.38 Comm | 0.036881 | 0.036881 | 0.036881 | 0.0 | 2.97 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.09 Other | | 0.1183 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 1522959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522959 -390.33745 -390.33745 165.68998 52.798317 55.863251 388.40838 -390.33745 0 1523000 -390.33928 -390.33928 -26.524955 -56.774859 -7.0640554 -15.735952 -390.33928 0 1523100 -390.33936 -390.33936 -3.1612694 -8.4362424 0.22875768 -1.2763235 -390.33936 0 1523200 -390.33936 -390.33936 -0.35076315 -0.76214196 -0.4478251 0.15767761 -390.33936 0 1523300 -390.33936 -390.33936 -0.18388697 -0.040937416 -0.12181043 -0.38891307 -390.33936 0 1523400 -390.33936 -390.33936 -0.0055601212 0.010723869 -0.01006155 -0.017342683 -390.33936 0 1523500 -390.33936 -390.33936 -0.0001005341 -7.7534519e-05 -0.00031421792 9.0150131e-05 -390.33936 0 1523597 -390.33936 -390.33936 -4.7242469e-05 2.2033068e-05 -7.5273136e-05 -8.8487338e-05 -390.33936 0 Loop time of 0.592312 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337448734 -390.339364705 -390.339364705 Force two-norm initial, final = 0.492425 1.75545e-07 Force max component initial, final = 0.462567 1.05379e-07 Final line search alpha, max atom move = 1 1.05379e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50267 | 0.50267 | 0.50267 | 0.0 | 84.87 Neigh | 0.022328 | 0.022328 | 0.022328 | 0.0 | 3.77 Comm | 0.016956 | 0.016956 | 0.016956 | 0.0 | 2.86 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.0496 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1523597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523597 -390.30746 -390.30746 116.7642 -0.30656327 61.981466 288.61768 -390.30746 0 1523600 -390.30755 -390.30755 125.78031 111.09375 109.8355 156.41168 -390.30755 0 1523700 -390.30842 -390.30842 4.4794776 1.8500422 6.0798234 5.5085671 -390.30842 0 1523800 -390.30842 -390.30842 1.4464401 0.94279609 2.2504225 1.1461018 -390.30842 0 1523900 -390.30842 -390.30842 0.1006199 0.58031618 0.43694252 -0.715399 -390.30842 0 1524000 -390.30842 -390.30842 -0.0054792361 -0.013764741 -0.01821078 0.015537813 -390.30842 0 1524100 -390.30842 -390.30842 0.028602124 0.032532156 0.02701147 0.026262747 -390.30842 0 1524102 -390.30842 -390.30842 -0.063673793 -0.032138902 -0.07915703 -0.079725446 -390.30842 0 Loop time of 0.456535 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307460965 -390.308419363 -390.308419363 Force two-norm initial, final = 0.365203 0.00014218 Force max component initial, final = 0.343796 9.49637e-05 Final line search alpha, max atom move = 1 9.49637e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38304 | 0.38304 | 0.38304 | 0.0 | 83.90 Neigh | 0.023265 | 0.023265 | 0.023265 | 0.0 | 5.10 Comm | 0.013179 | 0.013179 | 0.013179 | 0.0 | 2.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.03643 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 60 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 : 1524102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524102 -390.27262 -390.27262 108.76018 -1.420966 68.448248 259.25327 -390.27262 0 1524200 -390.27333 -390.27333 3.6975568 3.1490006 4.3434636 3.6002062 -390.27333 0 1524300 -390.27333 -390.27333 -0.00057145809 -0.066016658 0.073985336 -0.0096830517 -390.27333 0 1524400 -390.27333 -390.27333 0.014233419 -0.02807258 0.078713682 -0.0079408431 -390.27333 0 1524500 -390.27333 -390.27333 0.0013068146 0.0018993308 0.0012084678 0.00081264517 -390.27333 0 1524587 -390.27333 -390.27333 5.002662e-06 6.2630242e-06 1.246355e-05 -3.718588e-06 -390.27333 0 Loop time of 0.587799 on 1 procs for 485 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272615286 -390.273334452 -390.273334452 Force two-norm initial, final = 0.329823 6.33516e-08 Force max component initial, final = 0.308863 1.50307e-08 Final line search alpha, max atom move = 1 1.50307e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48727 | 0.48727 | 0.48727 | 0.0 | 82.90 Neigh | 0.035684 | 0.035684 | 0.035684 | 0.0 | 6.07 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.29 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.09 Other | | 0.05079 | | | 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: 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 = 56 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 : 1524587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524587 -390.23856 -390.23856 115.57679 27.005065 68.181376 251.54393 -390.23856 0 1524600 -390.23907 -390.23907 1.3093412 5.2967589 -6.4776014 5.1088662 -390.23907 0 1524700 -390.23918 -390.23918 1.1153495 2.5172978 -0.094976895 0.92372771 -390.23918 0 1524800 -390.23918 -390.23918 0.076256315 0.099187656 0.07755265 0.052028639 -390.23918 0 1524900 -390.23918 -390.23918 0.17262695 0.16066406 0.2005865 0.15663028 -390.23918 0 1525000 -390.23918 -390.23918 0.02212899 0.058201136 -0.0022756475 0.01046148 -390.23918 0 1525016 -390.23918 -390.23918 0.10189122 0.14415071 0.073384826 0.08813813 -390.23918 0 Loop time of 0.588964 on 1 procs for 429 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.238561625 -390.239181158 -390.239181158 Force two-norm initial, final = 0.320231 0.000222049 Force max component initial, final = 0.299722 0.000171788 Final line search alpha, max atom move = 1 0.000171788 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48364 | 0.48364 | 0.48364 | 0.0 | 82.12 Neigh | 0.019233 | 0.019233 | 0.019233 | 0.0 | 3.27 Comm | 0.011591 | 0.011591 | 0.011591 | 0.0 | 1.97 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.012647 | 0.012647 | 0.012647 | 0.0 | 2.15 Other | | 0.06176 | | | 10.49 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1525016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525016 -390.21123 -390.21123 122.80822 64.450901 56.931087 247.04267 -390.21123 0 1525100 -390.21173 -390.21173 5.077752 3.442564 6.1697533 5.6209387 -390.21173 0 1525200 -390.21174 -390.21174 -0.78147216 -0.62468948 -0.70078943 -1.0189376 -390.21174 0 1525300 -390.21174 -390.21174 -0.31494282 -0.29192415 -0.41477528 -0.23812901 -390.21174 0 1525400 -390.21174 -390.21174 0.19208273 0.97885693 -0.24001182 -0.16259692 -390.21174 0 1525500 -390.21174 -390.21174 0.020748692 -0.0076011742 0.048417995 0.021429255 -390.21174 0 1525600 -390.21174 -390.21174 0.0011749844 0.0013423555 0.0008616241 0.0013209736 -390.21174 0 1525700 -390.21174 -390.21174 0.0010543556 0.0026718011 -0.00041120183 0.00090246766 -390.21174 0 1525800 -390.21174 -390.21174 4.4536904e-06 -8.3832553e-06 1.8564043e-05 3.1802834e-06 -390.21174 0 1525900 -390.21174 -390.21174 1.9305426e-09 -1.367324e-12 2.5250593e-09 3.2679357e-09 -390.21174 0 1525991 -390.21174 -390.21174 8.2891879e-10 1.1098611e-10 3.3066585e-09 -9.3088825e-10 -390.21174 0 Loop time of 0.996394 on 1 procs for 975 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.211232338 -390.211740949 -390.211740949 Force two-norm initial, final = 0.317006 4.63692e-12 Force max component initial, final = 0.294407 3.94151e-12 Final line search alpha, max atom move = 1 3.94151e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85771 | 0.85771 | 0.85771 | 0.0 | 86.08 Neigh | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.47 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 2.45 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.09 Other | | 0.08853 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 62 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 : 1525991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525991 -390.19503 -390.19503 109.07521 77.803316 31.269858 218.15245 -390.19503 0 1526000 -390.19521 -390.19521 12.885738 2.7880297 -2.4108298 38.280013 -390.19521 0 1526100 -390.19534 -390.19534 0.92704447 1.1623896 0.087324007 1.5314198 -390.19534 0 1526200 -390.19534 -390.19534 1.2219816 0.48061904 0.50119519 2.6841306 -390.19534 0 1526300 -390.19534 -390.19534 0.030885558 0.071258465 0.027770856 -0.0063726477 -390.19534 0 1526400 -390.19534 -390.19534 -0.0067120289 0.01495012 -0.037520107 0.0024339001 -390.19534 0 1526500 -390.19534 -390.19534 -0.0017320166 -0.0020498126 -0.0031287108 -1.7526467e-05 -390.19534 0 1526600 -390.19534 -390.19534 -0.00019069806 -0.00026864463 -0.00028432635 -1.9123199e-05 -390.19534 0 1526670 -390.19534 -390.19534 3.1999706e-05 7.8820911e-06 6.4401289e-05 2.3715739e-05 -390.19534 0 Loop time of 0.605868 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.195031145 -390.195338782 -390.195338782 Force two-norm initial, final = 0.28103 1.30458e-07 Force max component initial, final = 0.260025 7.67808e-08 Final line search alpha, max atom move = 1 7.67808e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51731 | 0.51731 | 0.51731 | 0.0 | 85.38 Neigh | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.11 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.12 Other | | 0.05146 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 1526670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526670 -390.19163 -390.19163 71.414183 60.707861 3.9359212 149.59877 -390.19163 0 1526700 -390.19171 -390.19171 -1.7575721 3.5375619 -9.1354279 0.32514984 -390.19171 0 1526800 -390.19172 -390.19172 0.024837123 0.11099753 -0.42638275 0.38989659 -390.19172 0 1526900 -390.19172 -390.19172 -0.59477494 -1.0414306 -0.70833664 -0.034557593 -390.19172 0 1527000 -390.19172 -390.19172 -0.11831623 -0.14522386 -0.23856135 0.028836518 -390.19172 0 1527038 -390.19172 -390.19172 -0.06424936 -0.097434893 -0.079479015 -0.015834173 -390.19172 0 Loop time of 0.355226 on 1 procs for 368 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 = -390.191626438 -390.191723291 -390.191723291 Force two-norm initial, final = 0.193216 0.000152942 Force max component initial, final = 0.178342 0.000116161 Final line search alpha, max atom move = 1 0.000116161 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30205 | 0.30205 | 0.30205 | 0.0 | 85.03 Neigh | 0.013251 | 0.013251 | 0.013251 | 0.0 | 3.73 Comm | 0.0098362 | 0.0098362 | 0.0098362 | 0.0 | 2.77 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.11 Other | | 0.02963 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1527038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527038 -390.20005 -390.20005 19.358247 22.077426 -19.753156 55.750471 -390.20005 0 1527100 -390.20011 -390.20011 1.5047779 1.3990421 1.3660859 1.7492058 -390.20011 0 1527200 -390.20011 -390.20011 0.18519131 0.37641192 0.21504324 -0.035881236 -390.20011 0 1527300 -390.20011 -390.20011 -0.015859504 -0.018519678 -0.0090786665 -0.019980167 -390.20011 0 1527400 -390.20011 -390.20011 -6.0952663e-06 -5.4750313e-06 -5.9119611e-06 -6.8988066e-06 -390.20011 0 1527500 -390.20011 -390.20011 7.3974602e-09 -4.3470379e-08 -7.059516e-08 1.3625792e-07 -390.20011 0 1527600 -390.20011 -390.20011 -1.3026745e-08 -8.6955272e-09 -1.0232638e-08 -2.0152072e-08 -390.20011 0 1527700 -390.20011 -390.20011 -7.7323468e-10 5.4303264e-10 -2.7404398e-09 -1.2229691e-10 -390.20011 0 1527743 -390.20011 -390.20011 -3.8867371e-09 -4.006957e-09 -5.5148983e-09 -2.138356e-09 -390.20011 0 Loop time of 0.648702 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.200048492 -390.200106485 -390.200106485 Force two-norm initial, final = 0.0803022 8.55953e-12 Force max component initial, final = 0.0664689 6.57557e-12 Final line search alpha, max atom move = 1 6.57557e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5711 | 0.5711 | 0.5711 | 0.0 | 88.04 Neigh | 0.0034249 | 0.0034249 | 0.0034249 | 0.0 | 0.53 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 2.66 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.11 Other | | 0.05606 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1527743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527743 -390.21773 -390.21773 -19.17937 -1.0260539 -32.307775 -24.204281 -390.21773 0 1527800 -390.21792 -390.21792 2.4080946 -3.5624836 5.9293965 4.857371 -390.21792 0 1527900 -390.21792 -390.21792 -0.00085551929 -0.00067398263 -0.0022428973 0.00035032201 -390.21792 0 1528000 -390.21792 -390.21792 0.00015691261 0.00046857284 0.00067111323 -0.00066894825 -390.21792 0 1528100 -390.21792 -390.21792 0.00012651538 -0.00067423732 -0.0022885003 0.0033422837 -390.21792 0 1528200 -390.21792 -390.21792 -4.765483e-07 -1.3801704e-06 5.9374612e-07 -6.4322064e-07 -390.21792 0 1528300 -390.21792 -390.21792 -2.5805236e-09 5.0244504e-10 -3.8160592e-09 -4.4279566e-09 -390.21792 0 1528343 -390.21792 -390.21792 -5.1070592e-10 5.7459602e-10 -2.7066166e-10 -1.8360521e-09 -390.21792 0 Loop time of 0.553355 on 1 procs for 600 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.217728557 -390.21792441 -390.21792441 Force two-norm initial, final = 0.0687564 4.80618e-12 Force max component initial, final = 0.0385196 2.18896e-12 Final line search alpha, max atom move = 1 2.18896e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49087 | 0.49087 | 0.49087 | 0.0 | 88.71 Neigh | 0.0053861 | 0.0053861 | 0.0053861 | 0.0 | 0.97 Comm | 0.014401 | 0.014401 | 0.014401 | 0.0 | 2.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.10 Other | | 0.04203 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1528343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528343 -390.24077 -390.24077 -37.078396 0.77374595 -30.309497 -81.699437 -390.24077 0 1528400 -390.24112 -390.24112 -0.95143539 -8.0268723 0.30756942 4.8649967 -390.24112 0 1528500 -390.24113 -390.24113 0.087217017 0.08356509 0.040975804 0.13711016 -390.24113 0 1528600 -390.24113 -390.24113 -0.14644104 -0.1502097 -0.14484205 -0.14427138 -390.24113 0 1528700 -390.24113 -390.24113 0.0001640915 -0.0058159632 0.0010160793 0.0052921584 -390.24113 0 1528800 -390.24113 -390.24113 9.5819496e-07 -7.6512294e-06 -1.6155677e-06 1.2141382e-05 -390.24113 0 1528900 -390.24113 -390.24113 1.9785309e-09 -1.0414044e-08 1.3666189e-08 2.6834479e-09 -390.24113 0 1529000 -390.24113 -390.24113 1.2216361e-08 1.9470387e-08 -4.6706709e-09 2.1849367e-08 -390.24113 0 1529007 -390.24113 -390.24113 7.0691462e-09 6.4702096e-09 6.9816645e-09 7.7555644e-09 -390.24113 0 Loop time of 0.671763 on 1 procs for 664 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.240771589 -390.241126482 -390.241126482 Force two-norm initial, final = 0.121273 1.67627e-11 Force max component initial, final = 0.0974026 9.24603e-12 Final line search alpha, max atom move = 1 9.24603e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59467 | 0.59467 | 0.59467 | 0.0 | 88.52 Neigh | 0.010927 | 0.010927 | 0.010927 | 0.0 | 1.63 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 2.52 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.10 Other | | 0.04848 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 28 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 : 1529007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529007 -390.26467 -390.26467 -48.268173 5.5064675 -20.927423 -129.38356 -390.26467 0 1529100 -390.26518 -390.26518 0.19415161 2.4212451 0.20192524 -2.0407155 -390.26518 0 1529200 -390.26519 -390.26519 0.12994772 0.2012669 0.028306349 0.16026989 -390.26519 0 1529300 -390.26519 -390.26519 -0.040780905 -0.032092692 -0.062330842 -0.02791918 -390.26519 0 1529400 -390.26519 -390.26519 3.4823609e-05 0.0001307503 5.6972593e-05 -8.3252069e-05 -390.26519 0 1529500 -390.26519 -390.26519 5.9884581e-08 6.6117125e-08 5.6496624e-08 5.7039993e-08 -390.26519 0 1529600 -390.26519 -390.26519 3.8110189e-10 -1.4131013e-08 1.1321222e-08 3.9530963e-09 -390.26519 0 1529620 -390.26519 -390.26519 1.5577678e-10 3.4395938e-09 -1.9992565e-09 -9.7300686e-10 -390.26519 0 Loop time of 0.704025 on 1 procs for 613 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264674729 -390.265186033 -390.265186033 Force two-norm initial, final = 0.172036 7.10548e-12 Force max component initial, final = 0.154239 4.09986e-12 Final line search alpha, max atom move = 1 4.09986e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62074 | 0.62074 | 0.62074 | 0.0 | 88.17 Neigh | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.96 Comm | 0.016371 | 0.016371 | 0.016371 | 0.0 | 2.33 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.08 Other | | 0.04537 | | | 6.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1529620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529620 -390.28606 -390.28606 -74.988169 -14.823069 -11.926819 -198.21462 -390.28606 0 1529700 -390.28692 -390.28692 16.17572 20.019615 11.778333 16.729212 -390.28692 0 1529800 -390.28693 -390.28693 -0.57569276 0.1056747 -1.119429 -0.71332396 -390.28693 0 1529900 -390.28693 -390.28693 -0.14577137 -0.11651322 -0.066693668 -0.25410722 -390.28693 0 1530000 -390.28693 -390.28693 -0.19978708 -0.25124218 -0.10980363 -0.23831543 -390.28693 0 1530100 -390.28693 -390.28693 0.045865953 0.022651081 0.073906048 0.041040731 -390.28693 0 1530200 -390.28693 -390.28693 0.028095729 0.024010845 0.034239164 0.026037179 -390.28693 0 1530300 -390.28693 -390.28693 0.0039690463 -0.0050786477 0.012476317 0.0045094697 -390.28693 0 1530400 -390.28693 -390.28693 0.0042620231 0.0042909659 0.004299464 0.0041956393 -390.28693 0 1530500 -390.28693 -390.28693 0.0003185661 0.0016330505 -0.00073525642 5.7904223e-05 -390.28693 0 1530600 -390.28693 -390.28693 0.0003730434 -0.00090729536 0.00085224168 0.0011741839 -390.28693 0 1530700 -390.28693 -390.28693 -0.00013150562 0.00032269595 -0.0004769949 -0.00024021791 -390.28693 0 1530800 -390.28693 -390.28693 -6.6354652e-05 -6.6499593e-05 2.3272031e-05 -0.00015583639 -390.28693 0 1530900 -390.28693 -390.28693 -7.1045951e-07 1.4610128e-06 -3.9615042e-06 3.6911279e-07 -390.28693 0 1531000 -390.28693 -390.28693 -5.2881125e-09 -2.8828532e-08 8.653569e-09 4.3106252e-09 -390.28693 0 1531100 -390.28693 -390.28693 7.5310867e-10 1.0033253e-08 -1.0518553e-09 -6.7220719e-09 -390.28693 0 1531200 -390.28693 -390.28693 1.5930956e-09 1.0693096e-08 9.7446243e-11 -6.0112553e-09 -390.28693 0 1531218 -390.28693 -390.28693 -2.4440553e-09 -4.4240157e-09 -1.9657499e-09 -9.4240039e-10 -390.28693 0 Loop time of 2.36748 on 1 procs for 1598 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286061021 -390.286931312 -390.286931312 Force two-norm initial, final = 0.252736 5.9243e-12 Force max component initial, final = 0.23627 5.27246e-12 Final line search alpha, max atom move = 1 5.27246e-12 Iterations, force evaluations = 1598 3196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9568 | 1.9568 | 1.9568 | 0.0 | 82.65 Neigh | 0.072677 | 0.072677 | 0.072677 | 0.0 | 3.07 Comm | 0.071486 | 0.071486 | 0.071486 | 0.0 | 3.02 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.01 Modify | 0.0019157 | 0.0019157 | 0.0019157 | 0.0 | 0.08 Other | | 0.2643 | | | 11.16 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1531218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531218 -390.30498 -390.30498 -151.50395 -93.792091 -13.939918 -346.77984 -390.30498 0 1531300 -390.30741 -390.30741 21.609874 19.74004 20.965652 24.12393 -390.30741 0 1531400 -390.30745 -390.30745 -0.065196678 -0.18790814 -0.039023393 0.031341502 -390.30745 0 1531500 -390.30745 -390.30745 0.15807049 0.07704313 0.18894765 0.2082207 -390.30745 0 1531600 -390.30745 -390.30745 0.10577587 -0.037833961 0.2186141 0.13654747 -390.30745 0 1531700 -390.30745 -390.30745 0.24133643 0.29301748 0.24475057 0.18624125 -390.30745 0 1531800 -390.30745 -390.30745 -0.0089960591 -0.020037055 -0.020159515 0.013208393 -390.30745 0 1531900 -390.30745 -390.30745 -0.0077198295 8.6311499e-05 -0.012315009 -0.010930791 -390.30745 0 1532000 -390.30745 -390.30745 -6.0357622e-05 -0.00015323441 -0.00023386001 0.00020602155 -390.30745 0 1532100 -390.30745 -390.30745 5.5473308e-08 3.5685719e-06 2.4994427e-06 -5.9015947e-06 -390.30745 0 1532200 -390.30745 -390.30745 -1.2797041e-08 -1.1277282e-08 -2.4327291e-08 -2.786549e-09 -390.30745 0 1532272 -390.30745 -390.30745 4.7293315e-09 4.2919284e-09 2.7697413e-09 7.1263247e-09 -390.30745 0 Loop time of 1.41882 on 1 procs for 1054 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304984187 -390.307453457 -390.307453457 Force two-norm initial, final = 0.447043 1.12981e-11 Force max component initial, final = 0.413293 8.4934e-12 Final line search alpha, max atom move = 1 8.4934e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 85.98 Neigh | 0.039987 | 0.039987 | 0.039987 | 0.0 | 2.82 Comm | 0.047507 | 0.047507 | 0.047507 | 0.0 | 3.35 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.08 Other | | 0.11 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 80 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 : 1532272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532272 -390.33096 -390.33096 -314.35022 -226.42721 -51.558913 -665.06454 -390.33096 0 1532300 -390.33961 -390.33961 -20.724204 46.156394 51.140767 -159.46977 -390.33961 0 1532400 -390.34095 -390.34095 9.1137715 -14.225197 28.469133 13.097379 -390.34095 0 1532500 -390.34101 -390.34101 -0.23312221 -0.43461872 0.28705026 -0.55179816 -390.34101 0 1532600 -390.34101 -390.34101 0.94255221 1.5353512 0.16487006 1.1274354 -390.34101 0 1532700 -390.34101 -390.34101 -0.13722261 -0.14762801 -0.25719561 -0.0068442085 -390.34101 0 1532800 -390.34101 -390.34101 -0.006656225 -0.0050980545 -0.007685197 -0.0071854233 -390.34101 0 1532900 -390.34101 -390.34101 -0.03138305 -0.021338805 -0.0063285308 -0.066481815 -390.34101 0 1532905 -390.34101 -390.34101 0.027988488 0.037973149 -0.00066953019 0.046661844 -390.34101 0 Loop time of 0.606979 on 1 procs for 633 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33095954 -390.34101319 -390.34101319 Force two-norm initial, final = 0.868914 7.8333e-05 Force max component initial, final = 0.792344 5.55924e-05 Final line search alpha, max atom move = 1 5.55924e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49512 | 0.49512 | 0.49512 | 0.0 | 81.57 Neigh | 0.045773 | 0.045773 | 0.045773 | 0.0 | 7.54 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.96 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.04735 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 104 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 : 1532905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532905 -390.38678 -390.38678 -331.92595 -164.35099 -97.239069 -734.18779 -390.38678 0 1533000 -390.39536 -390.39536 44.986712 33.531772 80.203251 21.225113 -390.39536 0 1533100 -390.39558 -390.39558 -3.5888569 -5.9004026 -8.5435941 3.677426 -390.39558 0 1533200 -390.39558 -390.39558 0.40332718 0.097390328 0.15041601 0.96217522 -390.39558 0 1533300 -390.39558 -390.39558 -0.14963993 -0.59128456 0.22740189 -0.085037125 -390.39558 0 1533400 -390.39558 -390.39558 -0.0015570779 -0.087577738 -0.050819995 0.1337265 -390.39558 0 1533500 -390.39558 -390.39558 0.0057707146 0.0080115935 0.014856871 -0.0055563202 -390.39558 0 1533600 -390.39558 -390.39558 0.0092947383 0.0095501465 -0.0080980613 0.02643213 -390.39558 0 1533700 -390.39558 -390.39558 0.00153265 0.0016416902 0.0015325744 0.0014236852 -390.39558 0 1533800 -390.39558 -390.39558 6.5286362e-06 -6.9409985e-05 0.00013954055 -5.0544658e-05 -390.39558 0 1533900 -390.39558 -390.39558 2.0114009e-07 3.426787e-07 2.6780071e-07 -7.0591408e-09 -390.39558 0 1534000 -390.39558 -390.39558 2.5827842e-09 -4.0469223e-09 -2.9382704e-09 1.4733545e-08 -390.39558 0 1534100 -390.39558 -390.39558 -3.3264495e-09 -7.0594209e-09 -1.5049234e-09 -1.415004e-09 -390.39558 0 1534200 -390.39558 -390.39558 3.8862897e-09 5.1091636e-09 3.5386872e-09 3.0110184e-09 -390.39558 0 1534205 -390.39558 -390.39558 -3.4541032e-10 1.5423106e-10 -1.7828797e-10 -1.0121741e-09 -390.39558 0 Loop time of 1.40985 on 1 procs for 1300 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386783428 -390.395579412 -390.395579412 Force two-norm initial, final = 0.936041 1.58436e-12 Force max component initial, final = 0.873965 1.20498e-12 Final line search alpha, max atom move = 1 1.20498e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1919 | 1.1919 | 1.1919 | 0.0 | 84.54 Neigh | 0.043417 | 0.043417 | 0.043417 | 0.0 | 3.08 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 3.32 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.10 Other | | 0.1261 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 104 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 : 1534205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534205 -390.44822 -390.44822 -217.41243 -18.311131 -93.825994 -540.10017 -390.44822 0 1534300 -390.4521 -390.4521 -2.7714199 -5.0864396 -3.0399532 -0.18786671 -390.4521 0 1534400 -390.45214 -390.45214 1.590976 0.56410414 0.49739349 3.7114304 -390.45214 0 1534500 -390.45214 -390.45214 0.17082028 0.33240861 0.078326133 0.1017261 -390.45214 0 1534600 -390.45214 -390.45214 0.15465363 0.19272029 0.11196971 0.15927089 -390.45214 0 1534700 -390.45214 -390.45214 0.17789062 -0.030241676 0.52836175 0.03555179 -390.45214 0 1534800 -390.45214 -390.45214 0.06119566 0.020936235 0.057995533 0.10465521 -390.45214 0 1534900 -390.45214 -390.45214 0.052419792 0.012799791 0.047371955 0.09708763 -390.45214 0 1535000 -390.45214 -390.45214 0.0050341601 0.011646723 -0.0014155693 0.0048713269 -390.45214 0 1535100 -390.45214 -390.45214 0.00087482352 3.7827609e-05 0.0013365012 0.0012501417 -390.45214 0 1535200 -390.45214 -390.45214 1.8898552e-05 3.9083802e-05 -1.7171334e-06 1.9328988e-05 -390.45214 0 1535300 -390.45214 -390.45214 3.5919978e-07 3.8213542e-07 3.7829405e-07 3.1716986e-07 -390.45214 0 1535400 -390.45214 -390.45214 -1.3736406e-08 -1.1898061e-08 -1.4492989e-08 -1.4818169e-08 -390.45214 0 1535500 -390.45214 -390.45214 2.4665318e-09 2.1971284e-09 1.2414198e-09 3.9610474e-09 -390.45214 0 1535515 -390.45214 -390.45214 3.5980291e-11 -2.123863e-09 -6.5086498e-10 2.8826688e-09 -390.45214 0 Loop time of 1.46339 on 1 procs for 1310 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448215481 -390.452138283 -390.452138283 Force two-norm initial, final = 0.678047 4.50151e-12 Force max component initial, final = 0.642514 3.42974e-12 Final line search alpha, max atom move = 1 3.42974e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 85.31 Neigh | 0.040231 | 0.040231 | 0.040231 | 0.0 | 2.75 Comm | 0.058208 | 0.058208 | 0.058208 | 0.0 | 3.98 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.09 Other | | 0.1149 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 96 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 : 1535515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535515 -390.49669 -390.49669 -157.14116 -26.495684 -69.489708 -375.43807 -390.49669 0 1535600 -390.49846 -390.49846 1.802413 4.1854896 4.1073375 -2.885588 -390.49846 0 1535700 -390.49848 -390.49848 0.13234855 0.78573631 0.045495249 -0.43418591 -390.49848 0 1535800 -390.49848 -390.49848 -0.61780611 -0.88515761 -0.38051602 -0.58774469 -390.49848 0 1535900 -390.49848 -390.49848 -0.13992891 -0.38820846 0.069293174 -0.10087146 -390.49848 0 1536000 -390.49848 -390.49848 -0.017196893 -0.015101136 -0.023678269 -0.012811273 -390.49848 0 1536100 -390.49848 -390.49848 0.0017682844 -0.0020425457 0.0019951999 0.0053521989 -390.49848 0 1536200 -390.49848 -390.49848 1.1940626e-06 1.5633785e-05 -3.9637579e-06 -8.0878397e-06 -390.49848 0 1536300 -390.49848 -390.49848 -1.2347667e-07 -1.1237144e-07 -1.1531731e-07 -1.4274128e-07 -390.49848 0 1536362 -390.49848 -390.49848 6.273154e-09 5.3943949e-09 6.042934e-09 7.3821332e-09 -390.49848 0 Loop time of 0.978401 on 1 procs for 847 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496687664 -390.498477899 -390.498477899 Force two-norm initial, final = 0.473334 1.51677e-11 Force max component initial, final = 0.446476 8.77962e-12 Final line search alpha, max atom move = 1 8.77962e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8476 | 0.8476 | 0.8476 | 0.0 | 86.63 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 2.73 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 2.31 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.08042 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 62 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 : 1536362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536362 -390.52973 -390.52973 -89.517982 -33.069341 -24.352268 -211.13234 -390.52973 0 1536400 -390.53024 -390.53024 -2.1505243 0.88457054 -3.0398403 -4.2963031 -390.53024 0 1536500 -390.53027 -390.53027 -0.4728691 -0.38776508 -0.71911052 -0.3117317 -390.53027 0 1536600 -390.53027 -390.53027 -0.4634777 -1.0386334 0.14413036 -0.49593008 -390.53027 0 1536700 -390.53027 -390.53027 -0.52304726 -1.0222851 0.20413057 -0.75098729 -390.53027 0 1536800 -390.53027 -390.53027 -0.2323647 -0.29251358 -0.22700677 -0.17757375 -390.53027 0 1536900 -390.53027 -390.53027 -0.0016882324 -0.018571836 0.054392285 -0.040885146 -390.53027 0 1536977 -390.53027 -390.53027 -0.0012170675 -0.026479524 0.001877902 0.02095042 -390.53027 0 Loop time of 0.731414 on 1 procs for 615 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529731816 -390.530269335 -390.530269335 Force two-norm initial, final = 0.26556 5.48582e-05 Force max component initial, final = 0.251025 3.14779e-05 Final line search alpha, max atom move = 1 3.14779e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64622 | 0.64622 | 0.64622 | 0.0 | 88.35 Neigh | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.70 Comm | 0.016234 | 0.016234 | 0.016234 | 0.0 | 2.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.09 Other | | 0.0484 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 52 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 : 1536977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536977 -390.54637 -390.54637 2.0436154 10.009332 30.10942 -33.987906 -390.54637 0 1537000 -390.54638 -390.54638 -1.4938458 -1.1129314 -2.2589614 -1.1096446 -390.54638 0 1537100 -390.54638 -390.54638 -0.33743082 -0.84228782 -0.16378631 -0.0062183512 -390.54638 0 1537200 -390.54638 -390.54638 -0.11857912 -0.31390737 -0.027771249 -0.014058737 -390.54638 0 1537300 -390.54638 -390.54638 -0.14459885 -0.00079069812 -0.27849466 -0.15451118 -390.54638 0 1537400 -390.54638 -390.54638 -0.00099164845 0.0046834886 -0.0067948506 -0.00086358338 -390.54638 0 1537470 -390.54638 -390.54638 0.038033522 0.026845624 0.047940339 0.039314602 -390.54638 0 Loop time of 0.448159 on 1 procs for 493 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 = -390.546368694 -390.546376092 -390.546376092 Force two-norm initial, final = 0.0555639 8.10238e-05 Force max component initial, final = 0.0404047 5.69893e-05 Final line search alpha, max atom move = 1 5.69893e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39626 | 0.39626 | 0.39626 | 0.0 | 88.42 Neigh | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 0.83 Comm | 0.011519 | 0.011519 | 0.011519 | 0.0 | 2.57 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.10 Other | | 0.03609 | | | 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: 15704 ave 15704 max 15704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15704 Ave neighs/atom = 135.379 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 : 1537470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537470 -390.54603 -390.54603 85.269484 42.664506 79.977537 133.16641 -390.54603 0 1537500 -390.54632 -390.54632 -1.3269096 -2.7142014 -3.1624368 1.8959095 -390.54632 0 1537600 -390.54634 -390.54634 1.8974914 1.3542684 1.0304345 3.3077712 -390.54634 0 1537700 -390.54634 -390.54634 -0.060835315 -0.038261016 -0.045905929 -0.098338998 -390.54634 0 1537800 -390.54634 -390.54634 0.00023641407 0.0030206996 0.0061676175 -0.0084790749 -390.54634 0 1537900 -390.54634 -390.54634 0.0041415011 0.0048706775 0.0037550229 0.0037988029 -390.54634 0 1538000 -390.54634 -390.54634 0.00031283713 0.0001969337 0.00039559226 0.00034598543 -390.54634 0 1538100 -390.54634 -390.54634 6.8836678e-06 9.2364751e-05 -0.00014254152 7.0827775e-05 -390.54634 0 1538200 -390.54634 -390.54634 1.028924e-07 3.6011804e-07 2.4647543e-07 -2.9791626e-07 -390.54634 0 1538300 -390.54634 -390.54634 3.3446467e-08 5.5268944e-08 6.5619134e-08 -2.0548677e-08 -390.54634 0 1538399 -390.54634 -390.54634 -3.6237277e-09 -6.3389408e-09 -6.9196404e-11 -4.463046e-09 -390.54634 0 Loop time of 1.10239 on 1 procs for 929 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.54602644 -390.5463363 -390.5463363 Force two-norm initial, final = 0.200763 9.24593e-12 Force max component initial, final = 0.158308 7.53673e-12 Final line search alpha, max atom move = 1 7.53673e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9809 | 0.9809 | 0.9809 | 0.0 | 88.98 Neigh | 0.012268 | 0.012268 | 0.012268 | 0.0 | 1.11 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 2.11 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.08 Other | | 0.08484 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1538399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538399 -390.52831 -390.52831 145.68766 33.771841 119.72525 283.56588 -390.52831 0 1538400 -390.52835 -390.52835 -76.828903 -141.76911 -87.976595 -0.74100084 -390.52835 0 1538500 -390.52951 -390.52951 -1.71337 -3.5605806 3.6977649 -5.2772942 -390.52951 0 1538600 -390.52952 -390.52952 0.50568555 1.1111945 -0.33174336 0.73760546 -390.52952 0 1538700 -390.52952 -390.52952 0.53206863 0.015700905 1.8253763 -0.24487128 -390.52952 0 1538800 -390.52952 -390.52952 0.21078195 0.073258709 0.373877 0.18521014 -390.52952 0 1538900 -390.52952 -390.52952 0.13160962 0.11807 0.14345864 0.13330023 -390.52952 0 1539000 -390.52952 -390.52952 -0.0070821235 -0.0086828249 -0.0047547374 -0.007808808 -390.52952 0 1539100 -390.52952 -390.52952 0.0011008861 0.00076518797 0.0013528764 0.0011845939 -390.52952 0 1539200 -390.52952 -390.52952 6.5396319e-08 -1.8830356e-07 -1.2103908e-07 5.0553159e-07 -390.52952 0 1539300 -390.52952 -390.52952 -4.6216054e-08 -5.633223e-08 -5.501763e-08 -2.7298302e-08 -390.52952 0 1539319 -390.52952 -390.52952 4.2790554e-09 4.0808231e-09 4.7769655e-09 3.9793777e-09 -390.52952 0 Loop time of 0.903721 on 1 procs for 920 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528310569 -390.529515726 -390.529515726 Force two-norm initial, final = 0.386571 9.40668e-12 Force max component initial, final = 0.33714 5.67991e-12 Final line search alpha, max atom move = 1 5.67991e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77226 | 0.77226 | 0.77226 | 0.0 | 85.45 Neigh | 0.030162 | 0.030162 | 0.030162 | 0.0 | 3.34 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 2.71 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.05 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.10 Other | | 0.07546 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 70 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 : 1539319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539319 -390.4942 -390.4942 188.3036 8.221862 131.58815 425.1008 -390.4942 0 1539400 -390.49673 -390.49673 1.103732 5.9929875 13.472003 -16.153794 -390.49673 0 1539500 -390.49674 -390.49674 -0.18383535 -0.10277946 -0.13800673 -0.31071984 -390.49674 0 1539600 -390.49674 -390.49674 -0.33941767 0.15769691 -0.32466816 -0.85128174 -390.49674 0 1539700 -390.49674 -390.49674 -0.012087644 0.046252495 -0.012514506 -0.070000921 -390.49674 0 1539800 -390.49674 -390.49674 -0.0010507962 -0.0013127525 -4.1146925e-05 -0.0017984891 -390.49674 0 1539900 -390.49674 -390.49674 -6.7497128e-05 -3.7670063e-05 -8.1248643e-05 -8.3572677e-05 -390.49674 0 1540000 -390.49674 -390.49674 -1.039216e-06 -1.1790483e-06 -8.7608491e-07 -1.0625148e-06 -390.49674 0 1540100 -390.49674 -390.49674 1.9899491e-08 1.9891466e-08 1.37553e-08 2.6051707e-08 -390.49674 0 1540129 -390.49674 -390.49674 2.4618239e-09 1.02685e-08 -2.450868e-09 -4.3216005e-10 -390.49674 0 Loop time of 0.85432 on 1 procs for 810 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494201113 -390.496737315 -390.496737315 Force two-norm initial, final = 0.555011 1.62118e-11 Force max component initial, final = 0.505507 1.22158e-11 Final line search alpha, max atom move = 1 1.22158e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69839 | 0.69839 | 0.69839 | 0.0 | 81.75 Neigh | 0.026397 | 0.026397 | 0.026397 | 0.0 | 3.09 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.1072 | | | 12.55 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 66 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 : 1540129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540129 -390.45032 -390.45032 270.15724 85.635401 127.40903 597.4273 -390.45032 0 1540200 -390.45534 -390.45534 -4.5832772 -6.221677 -7.432096 -0.096058494 -390.45534 0 1540300 -390.45542 -390.45542 1.0468178 1.2190522 0.98539686 0.93600429 -390.45542 0 1540400 -390.45542 -390.45542 -0.54503726 -1.2600476 -0.68112849 0.3060643 -390.45542 0 1540500 -390.45542 -390.45542 0.12151123 0.12325663 0.11265128 0.12862577 -390.45542 0 1540600 -390.45542 -390.45542 -0.00073315664 -0.0034216043 0.0020705071 -0.00084837275 -390.45542 0 1540691 -390.45542 -390.45542 0.00059229545 0.00049367103 0.0005213165 0.00076189883 -390.45542 0 Loop time of 0.879277 on 1 procs for 562 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450321316 -390.455422269 -390.455422269 Force two-norm initial, final = 0.767212 1.27247e-06 Force max component initial, final = 0.710596 9.0617e-07 Final line search alpha, max atom move = 1 9.0617e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7332 | 0.7332 | 0.7332 | 0.0 | 83.39 Neigh | 0.052618 | 0.052618 | 0.052618 | 0.0 | 5.98 Comm | 0.029206 | 0.029206 | 0.029206 | 0.0 | 3.32 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.07 Other | | 0.06354 | | | 7.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 1540691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540691 -390.41239 -390.41239 340.99473 180.10545 109.37444 733.50429 -390.41239 0 1540700 -390.41862 -390.41862 97.332444 -131.43185 -26.086519 449.51571 -390.41862 0 1540800 -390.42062 -390.42062 -8.8729442 -9.2676591 -8.0971509 -9.2540226 -390.42062 0 1540900 -390.42065 -390.42065 -0.028333535 -1.5966372 1.4503303 0.061306268 -390.42065 0 1541000 -390.42065 -390.42065 2.235763 1.183809 5.2665705 0.25690963 -390.42065 0 1541100 -390.42066 -390.42066 -0.1040082 -0.23197556 0.0720881 -0.15213714 -390.42066 0 1541200 -390.42066 -390.42066 -0.045872362 0.0044233676 -0.1082909 -0.033749554 -390.42066 0 1541300 -390.42066 -390.42066 -0.0195796 -0.019477348 0.017897294 -0.057158745 -390.42066 0 1541400 -390.42066 -390.42066 4.6541843e-05 -0.0013181643 0.00056088206 0.00089690782 -390.42066 0 1541500 -390.42066 -390.42066 -8.5262983e-05 -0.0001025822 -5.2676951e-05 -0.0001005298 -390.42066 0 1541600 -390.42066 -390.42066 7.3051862e-08 1.9278308e-07 9.9344255e-08 -7.2971745e-08 -390.42066 0 1541700 -390.42066 -390.42066 -1.4176155e-08 -2.2736168e-08 -2.1970149e-08 2.1778516e-09 -390.42066 0 1541791 -390.42066 -390.42066 -1.6409644e-10 -1.892953e-09 -1.0258579e-09 2.4265216e-09 -390.42066 0 Loop time of 1.22055 on 1 procs for 1100 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412385051 -390.42065545 -390.42065545 Force two-norm initial, final = 0.946436 6.27393e-12 Force max component initial, final = 0.872785 2.88721e-12 Final line search alpha, max atom move = 1 2.88721e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 84.35 Neigh | 0.056196 | 0.056196 | 0.056196 | 0.0 | 4.60 Comm | 0.029937 | 0.029937 | 0.029937 | 0.0 | 2.45 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.09 Other | | 0.1036 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541791 -390.39269 -390.39269 273.92676 155.80917 63.769793 602.20131 -390.39269 0 1541800 -390.39653 -390.39653 246.5582 172.78551 423.41623 143.47286 -390.39653 0 1541900 -390.3975 -390.3975 -2.1312354 -10.981647 7.0691933 -2.4812523 -390.3975 0 1542000 -390.39753 -390.39753 1.3887498 1.7159761 0.9612103 1.4890629 -390.39753 0 1542100 -390.39753 -390.39753 0.029270778 0.045365763 0.009280769 0.033165802 -390.39753 0 1542200 -390.39753 -390.39753 0.01460239 0.027275806 0.006527172 0.010004192 -390.39753 0 1542300 -390.39753 -390.39753 0.0051224218 0.033856506 -0.01705922 -0.0014300206 -390.39753 0 1542400 -390.39753 -390.39753 7.2309807e-05 0.00013395717 0.00048410274 -0.00040113049 -390.39753 0 1542500 -390.39753 -390.39753 9.8698498e-08 4.0323661e-07 5.0271694e-06 -5.1343105e-06 -390.39753 0 1542600 -390.39753 -390.39753 -1.2651136e-07 -1.1874139e-07 -1.3105315e-07 -1.2973955e-07 -390.39753 0 1542700 -390.39753 -390.39753 -8.1832766e-10 -2.9540269e-09 -9.0479181e-09 9.5469621e-09 -390.39753 0 1542744 -390.39753 -390.39753 -7.2117569e-09 -7.8987676e-09 -6.7095383e-09 -7.0269647e-09 -390.39753 0 Loop time of 1.09866 on 1 procs for 953 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392691953 -390.397529565 -390.397529565 Force two-norm initial, final = 0.774761 1.55715e-11 Force max component initial, final = 0.716945 9.40671e-12 Final line search alpha, max atom move = 1 9.40671e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92013 | 0.92013 | 0.92013 | 0.0 | 83.75 Neigh | 0.037269 | 0.037269 | 0.037269 | 0.0 | 3.39 Comm | 0.037671 | 0.037671 | 0.037671 | 0.0 | 3.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.08 Other | | 0.1025 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 84 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 : 1542744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542744 -390.37124 -390.37124 106.07241 8.3488595 24.790137 285.07824 -390.37124 0 1542800 -390.3722 -390.3722 -3.2419769 -12.43009 1.7653177 0.93884216 -390.3722 0 1542900 -390.37222 -390.37222 -0.41342217 -1.5723586 0.44025807 -0.10816597 -390.37222 0 1543000 -390.37222 -390.37222 -0.34202651 -0.43512918 -0.087295688 -0.50365467 -390.37222 0 1543100 -390.37222 -390.37222 -0.27197966 -0.41002287 -0.19658553 -0.20933056 -390.37222 0 1543200 -390.37222 -390.37222 0.093987263 0.062948876 0.099918756 0.11909416 -390.37222 0 1543300 -390.37222 -390.37222 0.048865594 0.059625444 0.052020445 0.034950893 -390.37222 0 1543364 -390.37222 -390.37222 0.026995318 0.051499049 -0.0064566177 0.035943524 -390.37222 0 Loop time of 0.604937 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371241493 -390.372220645 -390.372220645 Force two-norm initial, final = 0.355285 8.93934e-05 Force max component initial, final = 0.339524 6.13453e-05 Final line search alpha, max atom move = 1 6.13453e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51127 | 0.51127 | 0.51127 | 0.0 | 84.52 Neigh | 0.028343 | 0.028343 | 0.028343 | 0.0 | 4.69 Comm | 0.016751 | 0.016751 | 0.016751 | 0.0 | 2.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.04781 | | | 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: 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 = 66 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 : 1543364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543364 -390.33993 -390.33993 57.996728 -41.834815 30.646996 185.178 -390.33993 0 1543400 -390.34029 -390.34029 -5.1965132 -16.419076 4.2962118 -3.4666749 -390.34029 0 1543500 -390.34031 -390.34031 0.53247707 1.7442968 -0.85825956 0.7113939 -390.34031 0 1543600 -390.34031 -390.34031 0.23967148 0.0037534065 0.22933513 0.48592591 -390.34031 0 1543682 -390.34031 -390.34031 0.003082114 0.0047689905 0.0027963191 0.0016810326 -390.34031 0 Loop time of 0.346401 on 1 procs for 318 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339931863 -390.340308958 -390.340308958 Force two-norm initial, final = 0.236927 1.14153e-05 Force max component initial, final = 0.220573 5.68141e-06 Final line search alpha, max atom move = 1 5.68141e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28922 | 0.28922 | 0.28922 | 0.0 | 83.49 Neigh | 0.01796 | 0.01796 | 0.01796 | 0.0 | 5.18 Comm | 0.0098701 | 0.0098701 | 0.0098701 | 0.0 | 2.85 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.10 Other | | 0.02893 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 36 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 : 1543682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543682 -390.30471 -390.30471 58.240086 -38.739539 46.722318 166.73748 -390.30471 0 1543700 -390.30494 -390.30494 -9.1422073 -8.5416175 -15.185389 -3.6996147 -390.30494 0 1543800 -390.30497 -390.30497 -4.657634 -4.0995405 -5.6029894 -4.2703722 -390.30497 0 1543900 -390.30497 -390.30497 0.07662687 0.033179867 0.21917322 -0.022472473 -390.30497 0 1544000 -390.30497 -390.30497 -0.12992772 -0.14289533 -0.12453271 -0.12235513 -390.30497 0 1544100 -390.30497 -390.30497 0.00016817575 0.0018790284 -0.00047574108 -0.00089876004 -390.30497 0 1544200 -390.30497 -390.30497 9.2604848e-05 0.0001149891 6.2978993e-05 9.9846447e-05 -390.30497 0 1544300 -390.30497 -390.30497 2.7648589e-06 -5.0379705e-09 3.0104557e-06 5.2891589e-06 -390.30497 0 1544400 -390.30497 -390.30497 -1.3718718e-08 8.5862158e-08 -9.0906197e-08 -3.6112116e-08 -390.30497 0 1544500 -390.30497 -390.30497 1.0902115e-08 5.937387e-09 9.7537852e-09 1.7015172e-08 -390.30497 0 Loop time of 0.801184 on 1 procs for 818 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304708696 -390.30496959 -390.30496959 Force two-norm initial, final = 0.216572 2.44844e-11 Force max component initial, final = 0.198622 2.02679e-11 Final line search alpha, max atom move = 1 2.02679e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69514 | 0.69514 | 0.69514 | 0.0 | 86.76 Neigh | 0.015436 | 0.015436 | 0.015436 | 0.0 | 1.93 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 2.70 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.10 Other | | 0.06803 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1544500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544500 -390.2717 -390.2717 76.308618 -5.652446 52.044973 182.53333 -390.2717 0 1544600 -390.27194 -390.27194 -0.30673304 -0.67510725 0.071742885 -0.31683474 -390.27194 0 1544700 -390.27195 -390.27195 0.1682067 -0.16924591 0.98737549 -0.31350948 -390.27195 0 1544800 -390.27195 -390.27195 -0.26178915 -0.74309592 0.22502752 -0.26729907 -390.27195 0 1544900 -390.27195 -390.27195 0.014455182 0.018013645 0.0024102088 0.022941691 -390.27195 0 1545000 -390.27195 -390.27195 0.0040137174 0.00716512 0.002804928 0.0020711042 -390.27195 0 1545100 -390.27195 -390.27195 0.0037163021 0.0016189922 0.0062785452 0.003251369 -390.27195 0 1545200 -390.27195 -390.27195 0.0015238403 0.00025510957 0.0029599537 0.0013564577 -390.27195 0 1545300 -390.27195 -390.27195 -6.5910048e-05 -7.7099592e-05 -9.3270546e-05 -2.7360006e-05 -390.27195 0 1545400 -390.27195 -390.27195 3.8418385e-07 -4.5090432e-08 3.4584777e-07 8.517942e-07 -390.27195 0 1545500 -390.27195 -390.27195 3.9534248e-08 4.1046162e-08 4.1300468e-08 3.6256115e-08 -390.27195 0 1545600 -390.27195 -390.27195 -1.6992576e-09 -1.0325131e-09 1.4076277e-09 -5.4728874e-09 -390.27195 0 1545610 -390.27195 -390.27195 3.4059039e-10 4.1859378e-10 2.3630953e-10 3.6686788e-10 -390.27195 0 Loop time of 1.13343 on 1 procs for 1110 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271699596 -390.271947587 -390.271947587 Force two-norm initial, final = 0.229908 2.32463e-12 Force max component initial, final = 0.217455 5.72015e-13 Final line search alpha, max atom move = 1 5.72015e-13 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98038 | 0.98038 | 0.98038 | 0.0 | 86.50 Neigh | 0.023625 | 0.023625 | 0.023625 | 0.0 | 2.08 Comm | 0.027687 | 0.027687 | 0.027687 | 0.0 | 2.44 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.10 Other | | 0.1004 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 55 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 : 1545610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545610 -390.24673 -390.24673 89.901768 30.758124 40.364142 198.58304 -390.24673 0 1545700 -390.24696 -390.24696 0.24725138 -7.6272087 8.6814051 -0.31244221 -390.24696 0 1545800 -390.24697 -390.24697 -0.94977206 0.87843839 -2.2149078 -1.5128468 -390.24697 0 1545900 -390.24697 -390.24697 -0.54669081 -1.7340699 0.24155346 -0.14755594 -390.24697 0 1546000 -390.24697 -390.24697 0.086547552 -0.28337385 -0.21645399 0.7594705 -390.24697 0 1546100 -390.24697 -390.24697 0.0058185602 0.0010680114 -0.076440097 0.092827766 -390.24697 0 1546200 -390.24697 -390.24697 0.0046417054 0.014877599 -0.0046217889 0.0036693062 -390.24697 0 1546300 -390.24697 -390.24697 0.0028555009 0.0057796994 -0.0014204857 0.0042072891 -390.24697 0 1546384 -390.24697 -390.24697 5.4322345e-06 2.1862508e-05 -8.938592e-05 8.3820116e-05 -390.24697 0 Loop time of 0.794655 on 1 procs for 774 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.246730237 -390.246966689 -390.246966689 Force two-norm initial, final = 0.246556 3.79077e-07 Force max component initial, final = 0.236599 1.06515e-07 Final line search alpha, max atom move = 1 1.06515e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69997 | 0.69997 | 0.69997 | 0.0 | 88.08 Neigh | 0.015527 | 0.015527 | 0.015527 | 0.0 | 1.95 Comm | 0.019343 | 0.019343 | 0.019343 | 0.0 | 2.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.09 Other | | 0.05896 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1546384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546384 -390.23382 -390.23382 94.903513 63.973525 22.831087 197.90593 -390.23382 0 1546400 -390.23396 -390.23396 -23.500184 -7.862137 -44.406138 -18.232278 -390.23396 0 1546500 -390.23401 -390.23401 -0.40180446 -0.57484407 0.16374708 -0.7943164 -390.23401 0 1546600 -390.23402 -390.23402 0.1036406 0.090663966 0.089517418 0.13074041 -390.23402 0 1546700 -390.23402 -390.23402 0.037510915 0.040699807 0.038557096 0.03327584 -390.23402 0 1546800 -390.23402 -390.23402 2.905284e-05 3.7042331e-05 3.2215534e-05 1.7900654e-05 -390.23402 0 1546900 -390.23402 -390.23402 7.420142e-05 8.9001147e-05 6.3371047e-05 7.0232066e-05 -390.23402 0 1547000 -390.23402 -390.23402 1.898148e-07 1.3378947e-07 -4.8201108e-07 9.1766601e-07 -390.23402 0 1547018 -390.23402 -390.23402 1.0370521e-09 -7.1697687e-10 8.1897864e-09 -4.3616533e-09 -390.23402 0 Loop time of 0.683788 on 1 procs for 634 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.233821527 -390.234015742 -390.234015742 Force two-norm initial, final = 0.25061 6.85564e-11 Force max component initial, final = 0.235822 1.61038e-11 Final line search alpha, max atom move = 1 1.61038e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 85.66 Neigh | 0.029959 | 0.029959 | 0.029959 | 0.0 | 4.38 Comm | 0.016812 | 0.016812 | 0.016812 | 0.0 | 2.46 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.05054 | | | 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: 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 = 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 : 1547018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547018 -390.23419 -390.23419 80.456449 73.819347 5.8508662 161.69913 -390.23419 0 1547100 -390.2343 -390.2343 0.65723646 -0.97167777 1.9829828 0.96040436 -390.2343 0 1547200 -390.2343 -390.2343 -0.64772 -0.69968054 -0.53360002 -0.70987944 -390.2343 0 1547300 -390.2343 -390.2343 -0.80618464 -0.81227205 -1.0404503 -0.56583153 -390.2343 0 1547400 -390.2343 -390.2343 0.51185599 0.5347992 1.3052843 -0.30451551 -390.2343 0 1547500 -390.2343 -390.2343 0.10305175 0.21901962 -0.012967723 0.10310335 -390.2343 0 1547600 -390.2343 -390.2343 0.097000078 -0.023729396 0.091756707 0.22297292 -390.2343 0 1547700 -390.2343 -390.2343 0.019120048 0.028480237 -0.0024704966 0.031350404 -390.2343 0 1547800 -390.2343 -390.2343 -0.00017773183 -0.0017331466 0.0012357773 -3.5826215e-05 -390.2343 0 1547842 -390.2343 -390.2343 -0.0021110725 -0.0013450753 -0.0029198404 -0.002068302 -390.2343 0 Loop time of 0.863305 on 1 procs for 824 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.234191787 -390.234301583 -390.234301583 Force two-norm initial, final = 0.212707 4.56597e-06 Force max component initial, final = 0.192704 3.48036e-06 Final line search alpha, max atom move = 1 3.48036e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74692 | 0.74692 | 0.74692 | 0.0 | 86.52 Neigh | 0.016426 | 0.016426 | 0.016426 | 0.0 | 1.90 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.36 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.09 Other | | 0.07859 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1547842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547842 -390.24587 -390.24587 52.174897 60.654042 -6.7419996 102.61265 -390.24587 0 1547900 -390.24593 -390.24593 -0.066958682 -2.9574631 0.51857203 2.238015 -390.24593 0 1548000 -390.24593 -390.24593 -0.31718984 0.13093348 -0.38890514 -0.69359785 -390.24593 0 1548100 -390.24593 -390.24593 -0.095572557 0.40550039 -0.10562871 -0.58658935 -390.24593 0 1548200 -390.24593 -390.24593 -0.025863462 -0.066655929 0.0029325833 -0.013867042 -390.24593 0 1548300 -390.24593 -390.24593 -0.015164077 -0.038772256 -0.0013075538 -0.0054124197 -390.24593 0 1548400 -390.24593 -390.24593 -0.041487009 -0.010286967 -0.069080549 -0.045093511 -390.24593 0 1548500 -390.24593 -390.24593 -0.0029155931 -0.0056366479 0.0012957473 -0.0044058788 -390.24593 0 1548600 -390.24593 -390.24593 -0.0014061257 -0.0019565868 -0.0010641463 -0.0011976439 -390.24593 0 1548700 -390.24593 -390.24593 -0.00069446307 -0.002364078 -0.00031808238 0.00059877119 -390.24593 0 1548800 -390.24593 -390.24593 -4.7792229e-06 5.041148e-06 -1.1586674e-05 -7.7921432e-06 -390.24593 0 1548900 -390.24593 -390.24593 -5.8785756e-09 2.8443745e-07 -2.912065e-07 -1.0866676e-08 -390.24593 0 1549000 -390.24593 -390.24593 -1.6367653e-09 -3.7453163e-09 1.9848698e-09 -3.1498494e-09 -390.24593 0 1549100 -390.24593 -390.24593 -3.7256415e-09 3.5234131e-09 -1.7742406e-08 3.0420685e-09 -390.24593 0 1549200 -390.24593 -390.24593 9.3616487e-10 -3.4466047e-10 2.0913116e-09 1.0618435e-09 -390.24593 0 1549208 -390.24593 -390.24593 1.0140844e-10 1.5672835e-10 7.1299828e-11 7.6197134e-11 -390.24593 0 Loop time of 1.37596 on 1 procs for 1366 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.245872534 -390.245929788 -390.245929788 Force two-norm initial, final = 0.143957 8.97989e-13 Force max component initial, final = 0.122302 2.9042e-13 Final line search alpha, max atom move = 1 2.9042e-13 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 88.71 Neigh | 0.010457 | 0.010457 | 0.010457 | 0.0 | 0.76 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 2.47 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.10 Other | | 0.1092 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1549208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549208 -390.26483 -390.26483 30.922032 50.841823 -7.2702908 49.194564 -390.26483 0 1549300 -390.2649 -390.2649 0.15342048 0.12458247 0.095840586 0.23983839 -390.2649 0 1549400 -390.2649 -390.2649 0.072134367 -0.027538344 0.10755781 0.13638363 -390.2649 0 1549500 -390.2649 -390.2649 0.086350579 0.10013775 0.12754114 0.031372847 -390.2649 0 1549600 -390.2649 -390.2649 0.052998163 0.051238459 0.041430046 0.066325985 -390.2649 0 1549700 -390.2649 -390.2649 0.00017080099 -0.00017159526 -0.00019257847 0.0008765767 -390.2649 0 1549713 -390.2649 -390.2649 -0.0014311025 -0.00086773762 -0.0013388059 -0.002086764 -390.2649 0 Loop time of 0.637382 on 1 procs for 505 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264827023 -390.264895332 -390.264895332 Force two-norm initial, final = 0.0902887 3.13685e-06 Force max component initial, final = 0.0606009 2.4873e-06 Final line search alpha, max atom move = 1 2.4873e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55652 | 0.55652 | 0.55652 | 0.0 | 87.31 Neigh | 0.0039818 | 0.0039818 | 0.0039818 | 0.0 | 0.62 Comm | 0.012571 | 0.012571 | 0.012571 | 0.0 | 1.97 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.08 Other | | 0.06367 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1549713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549713 -390.28596 -390.28596 17.710954 46.774141 6.7646285 -0.40590803 -390.28596 0 1549800 -390.28607 -390.28607 -0.14059915 -0.37211942 0.16676415 -0.21644218 -390.28607 0 1549898 -390.28607 -390.28607 -0.020093948 -0.026622169 0.0069560778 -0.040615753 -390.28607 0 Loop time of 0.174046 on 1 procs for 185 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.285959345 -390.286073504 -390.286073504 Force two-norm initial, final = 0.068819 0.000109363 Force max component initial, final = 0.055754 4.84143e-05 Final line search alpha, max atom move = 1 4.84143e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1488 | 0.1488 | 0.1488 | 0.0 | 85.49 Neigh | 0.0059028 | 0.0059028 | 0.0059028 | 0.0 | 3.39 Comm | 0.0050855 | 0.0050855 | 0.0050855 | 0.0 | 2.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.11 Other | | 0.01405 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1549898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549898 -390.30469 -390.30469 -6.0943007 27.080343 25.096832 -70.460077 -390.30469 0 1549900 -390.3047 -390.3047 -48.492779 -63.547616 -63.422823 -18.507898 -390.3047 0 1550000 -390.30495 -390.30495 0.51513772 1.282185 1.7047803 -1.4415521 -390.30495 0 1550100 -390.30495 -390.30495 -0.063716297 -0.24889501 0.20813407 -0.15038796 -390.30495 0 1550200 -390.30495 -390.30495 -0.16426033 -0.30231593 -0.11293746 -0.0775276 -390.30495 0 1550300 -390.30495 -390.30495 0.27010554 0.15405017 0.35493362 0.30133284 -390.30495 0 1550400 -390.30495 -390.30495 -0.073716895 -0.046133738 -0.058446452 -0.11657049 -390.30495 0 1550500 -390.30495 -390.30495 0.038992903 0.019417147 0.039919072 0.057642489 -390.30495 0 1550600 -390.30495 -390.30495 0.01136229 0.019117655 0.010456199 0.0045130152 -390.30495 0 1550700 -390.30495 -390.30495 0.0029033878 0.0027670177 -0.00026167291 0.0062048185 -390.30495 0 1550800 -390.30495 -390.30495 1.1047049e-05 2.171328e-05 -9.3928978e-06 2.0820763e-05 -390.30495 0 1550900 -390.30495 -390.30495 5.8672667e-08 1.2601732e-08 4.1408557e-08 1.2200771e-07 -390.30495 0 1550994 -390.30495 -390.30495 2.6820784e-08 2.0612893e-08 3.1281858e-09 5.6721273e-08 -390.30495 0 Loop time of 1.12891 on 1 procs for 1096 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304685038 -390.304950307 -390.304950307 Force two-norm initial, final = 0.108925 7.69021e-11 Force max component initial, final = 0.0839878 6.76147e-11 Final line search alpha, max atom move = 1 6.76147e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99408 | 0.99408 | 0.99408 | 0.0 | 88.06 Neigh | 0.0072453 | 0.0072453 | 0.0072453 | 0.0 | 0.64 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 2.48 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.10 Other | | 0.09824 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1550994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550994 -390.31923 -390.31923 -76.37673 -38.194533 23.109738 -214.04539 -390.31923 0 1551000 -390.31997 -390.31997 52.006602 68.881512 -36.542851 123.68115 -390.31997 0 1551100 -390.32033 -390.32033 -9.607788 -11.751142 -14.076061 -2.9961606 -390.32033 0 1551200 -390.32034 -390.32034 -0.27394373 -0.1245184 -0.40153834 -0.29577443 -390.32034 0 1551300 -390.32034 -390.32034 -0.31953738 0.026395012 -0.51463499 -0.47037216 -390.32034 0 1551400 -390.32034 -390.32034 0.15180105 0.19454511 0.13262498 0.12823307 -390.32034 0 1551456 -390.32034 -390.32034 0.0033156049 0.0011610707 -0.0044634469 0.013249191 -390.32034 0 Loop time of 0.97892 on 1 procs for 462 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319234742 -390.320337077 -390.320337077 Force two-norm initial, final = 0.276007 3.44054e-05 Force max component initial, final = 0.255131 1.57933e-05 Final line search alpha, max atom move = 1 1.57933e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82633 | 0.82633 | 0.82633 | 0.0 | 84.41 Neigh | 0.044029 | 0.044029 | 0.044029 | 0.0 | 4.50 Comm | 0.01414 | 0.01414 | 0.01414 | 0.0 | 1.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.09377 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1551456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551456 -390.33519 -390.33519 -243.13373 -183.27224 -22.368207 -523.76075 -390.33519 0 1551500 -390.34151 -390.34151 -15.400471 -13.467654 -14.989937 -17.743821 -390.34151 0 1551600 -390.34203 -390.34203 18.184673 8.104166 26.199824 20.250028 -390.34203 0 1551700 -390.34204 -390.34204 0.59518786 0.75238804 0.32054871 0.71262683 -390.34204 0 1551800 -390.34204 -390.34204 1.0833862 0.34808176 1.628735 1.2733419 -390.34204 0 1551900 -390.34205 -390.34205 -0.23440963 -0.26838447 -0.43606831 0.0012238753 -390.34205 0 1552000 -390.34205 -390.34205 -0.24687854 -0.21197009 -0.057150105 -0.47151542 -390.34205 0 1552100 -390.34205 -390.34205 -0.12313137 -0.22793981 0.074259038 -0.21571335 -390.34205 0 1552200 -390.34205 -390.34205 0.00089601051 -0.00729096 0.021758839 -0.011779847 -390.34205 0 1552300 -390.34205 -390.34205 8.522586e-05 0.00014381559 3.2643577e-05 7.9218412e-05 -390.34205 0 1552400 -390.34205 -390.34205 4.6200076e-08 2.4090651e-07 -1.3797329e-07 3.5667005e-08 -390.34205 0 1552500 -390.34205 -390.34205 5.2881225e-08 4.5316674e-08 5.4350371e-08 5.8976629e-08 -390.34205 0 1552580 -390.34205 -390.34205 3.8771337e-10 -1.1007585e-08 4.7442727e-09 7.4264525e-09 -390.34205 0 Loop time of 1.32865 on 1 procs for 1124 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335192118 -390.342045793 -390.342045793 Force two-norm initial, final = 0.686655 1.68916e-11 Force max component initial, final = 0.624174 1.31106e-11 Final line search alpha, max atom move = 1 1.31106e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 80.19 Neigh | 0.079887 | 0.079887 | 0.079887 | 0.0 | 6.01 Comm | 0.049763 | 0.049763 | 0.049763 | 0.0 | 3.75 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.09 Other | | 0.1322 | | | 9.95 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552580 -390.3754 -390.3754 -342.25625 -214.94245 -93.615893 -718.21041 -390.3754 0 1552600 -390.38363 -390.38363 -27.188785 41.149818 9.158991 -131.87516 -390.38363 0 1552700 -390.3852 -390.3852 -11.390202 16.810777 2.89532 -53.876703 -390.3852 0 1552800 -390.38529 -390.38529 -1.5077562 -0.89227397 -0.68927563 -2.941719 -390.38529 0 1552900 -390.38529 -390.38529 -1.0123663 -2.1067149 -0.92886181 -0.0015221597 -390.38529 0 1553000 -390.38529 -390.38529 -0.6165025 -1.0746707 -0.2228388 -0.551998 -390.38529 0 1553100 -390.38529 -390.38529 -0.63258313 -0.057486884 -0.86138145 -0.97888106 -390.38529 0 1553200 -390.38529 -390.38529 -0.90966634 -1.451583 -0.42117521 -0.85624083 -390.38529 0 1553300 -390.38529 -390.38529 0.056579288 0.051715544 0.066514691 0.051507629 -390.38529 0 1553400 -390.38529 -390.38529 0.082104148 0.22547694 0.019178784 0.0016567193 -390.38529 0 1553414 -390.38529 -390.38529 0.0047561357 0.0066134046 0.0020246564 0.005630346 -390.38529 0 Loop time of 0.891955 on 1 procs for 834 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375399658 -390.385289683 -390.385289683 Force two-norm initial, final = 0.931754 1.87876e-05 Force max component initial, final = 0.855295 7.87e-06 Final line search alpha, max atom move = 1 7.87e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73295 | 0.73295 | 0.73295 | 0.0 | 82.17 Neigh | 0.042499 | 0.042499 | 0.042499 | 0.0 | 4.76 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 2.67 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.09 Other | | 0.09168 | | | 10.28 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553414 -390.43129 -390.43129 -255.95436 -67.490758 -128.78592 -571.5864 -390.43129 0 1553500 -390.43595 -390.43595 12.626856 25.71335 12.510529 -0.3433097 -390.43595 0 1553600 -390.43601 -390.43601 0.82284304 0.64799561 0.70125793 1.1192756 -390.43601 0 1553700 -390.43602 -390.43602 0.27704086 0.33703774 0.36137184 0.13271301 -390.43602 0 1553800 -390.43602 -390.43602 0.0037553331 -0.024345037 0.038256261 -0.0026452244 -390.43602 0 1553900 -390.43602 -390.43602 -0.0048053609 -0.0046028181 -0.0066708904 -0.0031423743 -390.43602 0 1554000 -390.43602 -390.43602 -1.7576195e-05 -8.3562249e-05 3.2608707e-05 -1.7750438e-06 -390.43602 0 1554100 -390.43602 -390.43602 -1.6620562e-05 -9.8394397e-06 -1.8977529e-05 -2.1044719e-05 -390.43602 0 1554200 -390.43602 -390.43602 -2.3537445e-08 -4.0697815e-08 1.5292995e-09 -3.144382e-08 -390.43602 0 1554300 -390.43602 -390.43602 -3.3819859e-09 -3.5115509e-09 -2.7592922e-09 -3.8751147e-09 -390.43602 0 1554359 -390.43602 -390.43602 -1.7733584e-09 -9.0371242e-10 -2.7251235e-09 -1.6912393e-09 -390.43602 0 Loop time of 1.00047 on 1 procs for 945 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431291658 -390.436015236 -390.436015236 Force two-norm initial, final = 0.727605 4.0512e-12 Force max component initial, final = 0.680162 3.24156e-12 Final line search alpha, max atom move = 1 3.24156e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83998 | 0.83998 | 0.83998 | 0.0 | 83.96 Neigh | 0.040141 | 0.040141 | 0.040141 | 0.0 | 4.01 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 2.96 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.10 Other | | 0.08956 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 84 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 : 1554359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554359 -390.47649 -390.47649 -182.09523 -16.3101 -123.21495 -406.76063 -390.47649 0 1554400 -390.47854 -390.47854 -1.7071249 -7.0248846 -0.97201034 2.8755203 -390.47854 0 1554500 -390.47866 -390.47866 -0.38717678 -0.75642153 -0.79332609 0.3882173 -390.47866 0 1554600 -390.47866 -390.47866 -0.40576987 -0.032365175 -0.095290279 -1.0896541 -390.47866 0 1554700 -390.47866 -390.47866 -0.16376145 0.2367903 -0.53215605 -0.1959186 -390.47866 0 1554800 -390.47866 -390.47866 0.0025354398 0.0084874557 -0.0090564869 0.0081753504 -390.47866 0 1554900 -390.47866 -390.47866 -0.0012042822 0.0011342913 -0.0027213824 -0.0020257556 -390.47866 0 1555000 -390.47866 -390.47866 -0.00016633112 0.0003129743 0.00093375362 -0.0017457213 -390.47866 0 1555100 -390.47866 -390.47866 1.9800955e-06 -2.2055454e-05 -5.8733663e-05 8.6729403e-05 -390.47866 0 1555118 -390.47866 -390.47866 7.1681437e-07 1.5661075e-05 -6.2228635e-05 4.8718004e-05 -390.47866 0 Loop time of 0.956728 on 1 procs for 759 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476491851 -390.478656494 -390.478656494 Force two-norm initial, final = 0.524173 9.70194e-08 Force max component initial, final = 0.483811 7.40028e-08 Final line search alpha, max atom move = 1 7.40028e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80255 | 0.80255 | 0.80255 | 0.0 | 83.89 Neigh | 0.036333 | 0.036333 | 0.036333 | 0.0 | 3.80 Comm | 0.040944 | 0.040944 | 0.040944 | 0.0 | 4.28 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.07589 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 54 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 : 1555118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555118 -390.50695 -390.50695 -127.06605 -34.952681 -86.782382 -259.46309 -390.50695 0 1555200 -390.50778 -390.50778 -1.215773 -1.9352215 -0.23085452 -1.4812431 -390.50778 0 1555300 -390.50778 -390.50778 -1.0750968 -1.0282702 -2.2351011 0.03808088 -390.50778 0 1555400 -390.50779 -390.50779 -1.0527714 -0.021853877 -2.3982239 -0.73823649 -390.50779 0 1555500 -390.50779 -390.50779 1.3067349 2.6606539 1.2387495 0.020801198 -390.50779 0 1555600 -390.50779 -390.50779 0.51973929 0.42569635 0.0053354221 1.1281861 -390.50779 0 1555700 -390.50779 -390.50779 0.34917746 0.2366358 0.54894717 0.26194942 -390.50779 0 1555800 -390.50779 -390.50779 0.16707937 0.21507617 0.22106556 0.065096395 -390.50779 0 1555900 -390.50779 -390.50779 0.017473179 0.024499674 0.028874293 -0.0009544285 -390.50779 0 1556000 -390.50779 -390.50779 0.014698277 0.0070655119 0.016964182 0.020065139 -390.50779 0 1556100 -390.50779 -390.50779 0.00061160467 0.0024042597 -0.0021256331 0.0015561874 -390.50779 0 1556200 -390.50779 -390.50779 7.6921176e-07 0.00028864725 -0.00032146736 3.512774e-05 -390.50779 0 1556300 -390.50779 -390.50779 -2.3822743e-08 2.6470453e-08 -2.0450122e-07 1.0656254e-07 -390.50779 0 1556400 -390.50779 -390.50779 1.7170472e-09 3.6739468e-10 1.2671883e-09 3.5165585e-09 -390.50779 0 1556464 -390.50779 -390.50779 -2.1915319e-09 -7.2230584e-09 1.6922114e-09 -1.0437486e-09 -390.50779 0 Loop time of 1.44588 on 1 procs for 1346 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506954929 -390.507787154 -390.507787154 Force two-norm initial, final = 0.339266 9.00946e-12 Force max component initial, final = 0.308524 8.58666e-12 Final line search alpha, max atom move = 1 8.58666e-12 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2604 | 1.2604 | 1.2604 | 0.0 | 87.17 Neigh | 0.0191 | 0.0191 | 0.0191 | 0.0 | 1.32 Comm | 0.036354 | 0.036354 | 0.036354 | 0.0 | 2.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0015576 | 0.0015576 | 0.0015576 | 0.0 | 0.11 Other | | 0.1282 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 40 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 : 1556464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556464 -390.52206 -390.52206 -48.126895 -15.931062 -34.639003 -93.810621 -390.52206 0 1556500 -390.52214 -390.52214 -0.69752106 -1.1874912 -0.33469099 -0.57038096 -390.52214 0 1556600 -390.52215 -390.52215 -0.070532557 -0.28203317 0.18835573 -0.11792023 -390.52215 0 1556700 -390.52215 -390.52215 0.068572043 -0.0054376859 0.083146113 0.1280077 -390.52215 0 1556800 -390.52215 -390.52215 0.034474183 0.033895516 0.015823261 0.053703773 -390.52215 0 1556900 -390.52215 -390.52215 -0.0097213024 -0.010721654 -0.0091047755 -0.0093374777 -390.52215 0 1557000 -390.52215 -390.52215 -0.0014346926 0.0034331962 0.0016075147 -0.0093447887 -390.52215 0 1557100 -390.52215 -390.52215 -0.0015208839 -0.0017872338 -0.0011710548 -0.0016043632 -390.52215 0 1557200 -390.52215 -390.52215 -6.646067e-05 -6.5797727e-05 -6.9766558e-05 -6.3817723e-05 -390.52215 0 1557300 -390.52215 -390.52215 3.0669183e-08 3.5082051e-08 2.9115192e-08 2.7810308e-08 -390.52215 0 1557400 -390.52215 -390.52215 -9.7631753e-09 -3.5496889e-08 2.6047692e-08 -1.9840329e-08 -390.52215 0 1557500 -390.52215 -390.52215 -1.5140976e-09 -5.6441564e-09 -1.3604262e-09 2.4622899e-09 -390.52215 0 1557548 -390.52215 -390.52215 1.5913461e-10 1.1436256e-10 9.1370501e-10 -5.5066372e-10 -390.52215 0 Loop time of 1.67085 on 1 procs for 1084 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522059161 -390.52214583 -390.52214583 Force two-norm initial, final = 0.12339 2.48278e-12 Force max component initial, final = 0.111528 1.08622e-12 Final line search alpha, max atom move = 1 1.08622e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 85.29 Neigh | 0.035406 | 0.035406 | 0.035406 | 0.0 | 2.12 Comm | 0.05462 | 0.05462 | 0.05462 | 0.0 | 3.27 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.07 Other | | 0.1543 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1557548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557548 -390.52085 -390.52085 46.093654 30.268033 21.036035 86.976894 -390.52085 0 1557600 -390.52099 -390.52099 -0.19199711 0.46382611 0.31057341 -1.3503909 -390.52099 0 1557700 -390.52099 -390.52099 0.26547933 0.068825848 0.53036519 0.19724695 -390.52099 0 1557800 -390.52099 -390.52099 0.57441583 0.5012118 0.48334295 0.73869274 -390.52099 0 1557900 -390.52099 -390.52099 0.09194061 -0.25187137 -0.15121187 0.67890507 -390.52099 0 1558000 -390.52099 -390.52099 -0.0095960285 -0.0044655474 -0.0041101401 -0.020212398 -390.52099 0 1558100 -390.52099 -390.52099 0.00020381552 0.00097607104 0.0010067389 -0.0013713634 -390.52099 0 1558200 -390.52099 -390.52099 -5.2519824e-06 -4.9938238e-05 -6.3598483e-05 9.7780774e-05 -390.52099 0 1558300 -390.52099 -390.52099 1.4717886e-07 2.045604e-07 1.900902e-07 4.6885982e-08 -390.52099 0 1558400 -390.52099 -390.52099 7.3180951e-09 2.1029816e-08 -1.1126352e-08 1.2050822e-08 -390.52099 0 1558500 -390.52099 -390.52099 -2.9777712e-09 -2.8677453e-09 -2.406644e-10 -5.8249037e-09 -390.52099 0 1558504 -390.52099 -390.52099 -2.9156955e-09 -4.3447296e-09 9.7186115e-10 -5.3742181e-09 -390.52099 0 Loop time of 1.1667 on 1 procs for 956 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520847025 -390.520989255 -390.520989255 Force two-norm initial, final = 0.119718 9.21587e-12 Force max component initial, final = 0.103397 6.38886e-12 Final line search alpha, max atom move = 1 6.38886e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 87.47 Neigh | 0.012136 | 0.012136 | 0.012136 | 0.0 | 1.04 Comm | 0.040208 | 0.040208 | 0.040208 | 0.0 | 3.45 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.10 Other | | 0.09246 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1558504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558504 -390.50262 -390.50262 128.02869 49.197538 72.30452 262.58402 -390.50262 0 1558600 -390.50363 -390.50363 1.8373692 3.5127844 -1.6401411 3.6394643 -390.50363 0 1558700 -390.50363 -390.50363 0.98690006 0.18654493 1.8398432 0.93431206 -390.50363 0 1558800 -390.50363 -390.50363 0.57958192 0.081561371 1.3687402 0.28844424 -390.50363 0 1558900 -390.50363 -390.50363 -0.1602373 0.29320583 -0.66844781 -0.10546992 -390.50363 0 1559000 -390.50363 -390.50363 -0.049333089 0.054759984 -0.11514861 -0.087610644 -390.50363 0 1559100 -390.50363 -390.50363 -0.020953165 -0.051760393 0.0056063377 -0.01670544 -390.50363 0 1559200 -390.50363 -390.50363 -0.014959811 -0.038159524 0.0049410218 -0.01166093 -390.50363 0 1559300 -390.50363 -390.50363 -0.00020005235 -0.00015303553 -0.00021886518 -0.00022825632 -390.50363 0 1559400 -390.50363 -390.50363 -1.5634703e-05 -2.8777957e-05 1.5742134e-05 -3.3868287e-05 -390.50363 0 1559500 -390.50363 -390.50363 -6.2350042e-07 1.8007395e-06 -2.8608036e-06 -8.1043723e-07 -390.50363 0 1559557 -390.50363 -390.50363 5.9413904e-08 -1.5227058e-08 1.3085982e-07 6.2608954e-08 -390.50363 0 Loop time of 1.28872 on 1 procs for 1053 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50262458 -390.503632443 -390.503632443 Force two-norm initial, final = 0.346613 1.75949e-10 Force max component initial, final = 0.312176 1.55592e-10 Final line search alpha, max atom move = 1 1.55592e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 87.05 Neigh | 0.02759 | 0.02759 | 0.02759 | 0.0 | 2.14 Comm | 0.032449 | 0.032449 | 0.032449 | 0.0 | 2.52 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.10 Other | | 0.1054 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 1559557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559557 -390.46857 -390.46857 178.57248 15.885075 98.781379 421.05098 -390.46857 0 1559600 -390.47088 -390.47088 -21.859211 -59.158822 -6.4675339 0.048723934 -390.47088 0 1559700 -390.47096 -390.47096 -0.19201887 -0.052577401 -0.35367626 -0.16980295 -390.47096 0 1559800 -390.47096 -390.47096 0.58205531 0.0094018212 0.64084934 1.0959148 -390.47096 0 1559900 -390.47096 -390.47096 0.5925139 0.86751025 0.85449836 0.055533104 -390.47096 0 1560000 -390.47096 -390.47096 -0.51166024 -0.28819081 -1.0397863 -0.20700359 -390.47096 0 1560100 -390.47096 -390.47096 -0.092375271 -0.26151943 0.078145103 -0.093751486 -390.47096 0 1560200 -390.47096 -390.47096 -0.017482875 0.004799585 -0.020319303 -0.036928908 -390.47096 0 1560300 -390.47096 -390.47096 -0.0028936484 -0.0018813526 -0.0038147841 -0.0029848084 -390.47096 0 1560400 -390.47096 -390.47096 -6.3954028e-05 0.00048669682 -0.00055403028 -0.00012452862 -390.47096 0 1560500 -390.47096 -390.47096 -0.00020352667 -0.00036149925 -0.00017944763 -6.9633137e-05 -390.47096 0 1560527 -390.47096 -390.47096 0.00012609531 0.00012788126 0.00016433634 8.606833e-05 -390.47096 0 Loop time of 1.25829 on 1 procs for 970 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468567288 -390.470963727 -390.470963727 Force two-norm initial, final = 0.540728 2.69681e-07 Force max component initial, final = 0.500652 1.95433e-07 Final line search alpha, max atom move = 1 1.95433e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0618 | 1.0618 | 1.0618 | 0.0 | 84.38 Neigh | 0.035698 | 0.035698 | 0.035698 | 0.0 | 2.84 Comm | 0.047533 | 0.047533 | 0.047533 | 0.0 | 3.78 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.10 Other | | 0.1118 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 1560527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560527 -390.42334 -390.42334 250.51954 42.091488 113.7742 595.69293 -390.42334 0 1560600 -390.42802 -390.42802 -5.7576435 -9.3457757 -7.8028383 -0.12431637 -390.42802 0 1560700 -390.42816 -390.42816 -0.84033197 -0.95157187 2.639504 -4.208928 -390.42816 0 1560800 -390.42816 -390.42816 0.17171123 0.14506371 0.83462109 -0.46455112 -390.42816 0 1560900 -390.42816 -390.42816 0.019517216 -0.039852728 0.14161416 -0.043209785 -390.42816 0 1561000 -390.42816 -390.42816 -0.0016308386 -0.0009020015 0.0017255783 -0.0057160928 -390.42816 0 1561100 -390.42816 -390.42816 -0.00012167762 -0.00035057783 2.1582626e-05 -3.6037652e-05 -390.42816 0 1561200 -390.42816 -390.42816 4.6097956e-06 -1.3469786e-05 1.4305659e-05 1.2993513e-05 -390.42816 0 1561300 -390.42816 -390.42816 -8.8635658e-08 -8.0496221e-07 4.6686111e-07 7.2194128e-08 -390.42816 0 1561400 -390.42816 -390.42816 -1.8142908e-08 -1.0524532e-08 -3.0299655e-08 -1.3604536e-08 -390.42816 0 1561449 -390.42816 -390.42816 -1.3502176e-09 -1.1767391e-09 -2.3103012e-09 -5.6361244e-10 -390.42816 0 Loop time of 1.30121 on 1 procs for 922 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423342596 -390.428157318 -390.428157318 Force two-norm initial, final = 0.757457 3.51907e-12 Force max component initial, final = 0.708465 2.74846e-12 Final line search alpha, max atom move = 1 2.74846e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0736 | 1.0736 | 1.0736 | 0.0 | 82.51 Neigh | 0.06676 | 0.06676 | 0.06676 | 0.0 | 5.13 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 2.24 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 0.08 Other | | 0.1305 | | | 10.03 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 1561449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561449 -390.38054 -390.38054 354.94985 176.16122 118.1659 770.52242 -390.38054 0 1561500 -390.38893 -390.38893 -42.203496 -78.798269 -14.806305 -33.005914 -390.38893 0 1561600 -390.38926 -390.38926 -2.8145121 1.7601301 -7.1838424 -3.0198239 -390.38926 0 1561700 -390.38926 -390.38926 -1.0518133 -0.34275772 -0.4754954 -2.3371868 -390.38926 0 1561800 -390.38926 -390.38926 -1.0103288 -0.87319465 -1.9447082 -0.21308348 -390.38926 0 1561900 -390.38926 -390.38926 0.17255236 0.23343251 0.2817024 0.0025221592 -390.38926 0 1562000 -390.38926 -390.38926 0.07158135 0.084091129 0.098996603 0.031656317 -390.38926 0 1562100 -390.38926 -390.38926 0.06234154 0.10615126 -0.05763394 0.1385073 -390.38926 0 1562200 -390.38926 -390.38926 -0.03499703 0.017707044 -0.078495848 -0.044202286 -390.38926 0 1562300 -390.38926 -390.38926 -0.014623976 -0.050468116 0.0081680075 -0.0015718194 -390.38926 0 1562400 -390.38926 -390.38926 -0.0059470167 0.0053796561 -0.0072402143 -0.015980492 -390.38926 0 1562500 -390.38926 -390.38926 -0.0028434866 0.00026816482 -0.0091708675 0.00037224278 -390.38926 0 1562600 -390.38926 -390.38926 0.00026865892 -0.0019280981 -0.00097827033 0.0037123452 -390.38926 0 1562700 -390.38926 -390.38926 0.00036790566 0.00047616287 0.00027733076 0.00035022336 -390.38926 0 1562800 -390.38926 -390.38926 2.4730138e-05 6.2940306e-05 3.7700309e-06 7.4800773e-06 -390.38926 0 1562900 -390.38926 -390.38926 3.7292978e-06 1.0033189e-05 -1.7011803e-06 2.855885e-06 -390.38926 0 1563000 -390.38926 -390.38926 -5.259733e-08 -6.6437829e-08 -4.1464649e-08 -4.9889511e-08 -390.38926 0 1563100 -390.38926 -390.38926 -1.0567676e-09 -5.4970766e-10 -2.1217997e-09 -4.9879538e-10 -390.38926 0 1563121 -390.38926 -390.38926 -7.1781589e-10 -1.3742896e-09 1.8266881e-09 -2.6058462e-09 -390.38926 0 Loop time of 1.73088 on 1 procs for 1672 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380541451 -390.389261608 -390.389261608 Force two-norm initial, final = 0.992257 4.17959e-12 Force max component initial, final = 0.916702 3.10015e-12 Final line search alpha, max atom move = 1 3.10015e-12 Iterations, force evaluations = 1672 3344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 86.27 Neigh | 0.035239 | 0.035239 | 0.035239 | 0.0 | 2.04 Comm | 0.047772 | 0.047772 | 0.047772 | 0.0 | 2.76 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.02 Modify | 0.0019038 | 0.0019038 | 0.0019038 | 0.0 | 0.11 Other | | 0.1524 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 90 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 : 1563121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563121 -390.42043 -390.42043 -50.16093 -26.588931 72.815528 -196.70939 -390.42043 0 1563200 -390.42094 -390.42094 2.8718324 2.9292916 2.8012917 2.8849137 -390.42094 0 1563300 -390.42096 -390.42096 -1.5077863 -1.038678 -0.63556805 -2.8491127 -390.42096 0 1563400 -390.42096 -390.42096 -0.18760433 -0.21529914 -0.14523532 -0.20227853 -390.42096 0 1563500 -390.42096 -390.42096 -0.022173643 -0.020187706 -0.017645693 -0.028687529 -390.42096 0 1563600 -390.42096 -390.42096 8.024979e-05 0.00010520102 0.00097904145 -0.0008434931 -390.42096 0 1563700 -390.42096 -390.42096 0.00010338424 0.00010211774 0.00013558399 7.2450987e-05 -390.42096 0 1563800 -390.42096 -390.42096 2.7362384e-07 1.361316e-06 2.4531495e-07 -7.8575948e-07 -390.42096 0 1563900 -390.42096 -390.42096 1.687983e-08 5.5965758e-08 2.8016343e-08 -3.334261e-08 -390.42096 0 1564000 -390.42096 -390.42096 2.4031295e-11 -1.4923829e-09 2.2368605e-09 -6.7238364e-10 -390.42096 0 1564002 -390.42096 -390.42096 -1.1914165e-09 5.928967e-09 -1.0422717e-09 -8.4609447e-09 -390.42096 0 Loop time of 0.866497 on 1 procs for 881 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 = -390.420433989 -390.420958771 -390.420958771 Force two-norm initial, final = 0.258502 1.24292e-11 Force max component initial, final = 0.234158 1.00728e-11 Final line search alpha, max atom move = 1 1.00728e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74908 | 0.74908 | 0.74908 | 0.0 | 86.45 Neigh | 0.013483 | 0.013483 | 0.013483 | 0.0 | 1.56 Comm | 0.02417 | 0.02417 | 0.02417 | 0.0 | 2.79 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.11 Other | | 0.07861 | | | 9.07 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 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 : 1564002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564002 -390.38649 -390.38649 342.40781 202.23261 91.542334 733.44848 -390.38649 0 1564100 -390.3942 -390.3942 7.1629903 4.6695317 10.528234 6.2912049 -390.3942 0 1564200 -390.39424 -390.39424 -1.4993202 -4.9754838 -1.4721055 1.9496288 -390.39424 0 1564300 -390.39424 -390.39424 0.81898422 0.64362654 -0.22825369 2.0415798 -390.39424 0 1564400 -390.39424 -390.39424 0.20130078 0.2360945 0.1920933 0.17571453 -390.39424 0 1564500 -390.39424 -390.39424 -0.049546711 -0.052826074 0.021470234 -0.11728429 -390.39424 0 1564600 -390.39424 -390.39424 -0.0096868514 -0.036844341 0.0011944487 0.0065893377 -390.39424 0 1564700 -390.39424 -390.39424 -0.01782088 -0.030788311 -0.010355803 -0.012318526 -390.39424 0 1564800 -390.39424 -390.39424 -0.0078712264 -0.015004815 -0.00550934 -0.003099524 -390.39424 0 1564900 -390.39424 -390.39424 -0.0011231198 -0.0028591855 -0.00033937538 -0.00017079838 -390.39424 0 1565000 -390.39424 -390.39424 -3.4806323e-05 -4.0453148e-05 -4.6733391e-05 -1.7232429e-05 -390.39424 0 1565100 -390.39424 -390.39424 7.7806971e-06 7.7496855e-06 7.6682955e-06 7.9241101e-06 -390.39424 0 1565200 -390.39424 -390.39424 2.9837487e-09 -2.2492335e-08 5.8387499e-09 2.5604831e-08 -390.39424 0 1565300 -390.39424 -390.39424 -2.7107881e-09 -2.7394556e-09 -2.8734347e-09 -2.5194742e-09 -390.39424 0 1565307 -390.39424 -390.39424 -9.6595271e-10 -4.7352469e-10 -2.9537317e-10 -2.1289603e-09 -390.39424 0 Loop time of 1.6531 on 1 procs for 1305 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38649386 -390.394241955 -390.394241955 Force two-norm initial, final = 0.949524 3.11649e-12 Force max component initial, final = 0.872992 2.53397e-12 Final line search alpha, max atom move = 1 2.53397e-12 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 85.13 Neigh | 0.04951 | 0.04951 | 0.04951 | 0.0 | 3.00 Comm | 0.046867 | 0.046867 | 0.046867 | 0.0 | 2.84 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.08 Other | | 0.1478 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 106 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 : 1565307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565307 -390.369 -390.369 162.83713 57.194737 39.906384 391.41027 -390.369 0 1565400 -390.37091 -390.37091 8.2370513 6.2516973 7.246698 11.212758 -390.37091 0 1565500 -390.37092 -390.37092 -0.5754859 -0.96272862 -1.0657649 0.30203584 -390.37092 0 1565600 -390.37092 -390.37092 -0.31288087 -0.379846 -0.36145681 -0.1973398 -390.37092 0 1565700 -390.37092 -390.37092 0.24084085 0.16475115 0.30659382 0.25117757 -390.37092 0 1565800 -390.37092 -390.37092 0.021636815 0.025797383 0.020655245 0.018457817 -390.37092 0 1565900 -390.37092 -390.37092 0.01312605 0.012680601 0.011203336 0.015494212 -390.37092 0 1566000 -390.37092 -390.37092 0.0078248823 0.025041287 -0.004465527 0.0028988868 -390.37092 0 1566100 -390.37092 -390.37092 -0.00012789934 -0.00082747276 0.0020750554 -0.0016312807 -390.37092 0 1566141 -390.37092 -390.37092 0.00011857579 0.00017003675 -1.3688825e-05 0.00019937946 -390.37092 0 Loop time of 0.899091 on 1 procs for 834 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369001367 -390.370920324 -390.370920324 Force two-norm initial, final = 0.493832 3.54872e-07 Force max component initial, final = 0.466116 2.3742e-07 Final line search alpha, max atom move = 1 2.3742e-07 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75373 | 0.75373 | 0.75373 | 0.0 | 83.83 Neigh | 0.033231 | 0.033231 | 0.033231 | 0.0 | 3.70 Comm | 0.049754 | 0.049754 | 0.049754 | 0.0 | 5.53 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.09 Other | | 0.06138 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 78 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 : 1566141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566141 -390.34076 -390.34076 86.908887 -18.566915 37.846951 241.44662 -390.34076 0 1566200 -390.34141 -390.34141 -5.7705317 7.4231327 -10.190928 -14.5438 -390.34141 0 1566300 -390.34143 -390.34143 -0.20411148 -0.84622 0.3079475 -0.074061938 -390.34143 0 1566400 -390.34143 -390.34143 0.027185931 -0.084901382 -0.0057190888 0.17217827 -390.34143 0 1566500 -390.34143 -390.34143 0.038067186 0.052686351 0.026347677 0.035167531 -390.34143 0 1566600 -390.34143 -390.34143 0.0039373693 0.0049536069 0.00061924661 0.0062392544 -390.34143 0 1566700 -390.34143 -390.34143 0.00082950029 0.00044929466 0.0010637564 0.00097544986 -390.34143 0 1566800 -390.34143 -390.34143 0.00032511102 0.0001704218 0.00038698664 0.00041792463 -390.34143 0 1566900 -390.34143 -390.34143 1.8504679e-05 1.5984616e-05 1.6235603e-05 2.3293819e-05 -390.34143 0 1566931 -390.34143 -390.34143 1.6826346e-08 2.4923018e-09 -2.944763e-08 7.7434367e-08 -390.34143 0 Loop time of 1.02079 on 1 procs for 790 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340764186 -390.341429832 -390.341429832 Force two-norm initial, final = 0.303252 1.1364e-10 Force max component initial, final = 0.287589 9.22267e-11 Final line search alpha, max atom move = 1 9.22267e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85934 | 0.85934 | 0.85934 | 0.0 | 84.18 Neigh | 0.038737 | 0.038737 | 0.038737 | 0.0 | 3.79 Comm | 0.035728 | 0.035728 | 0.035728 | 0.0 | 3.50 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.08609 | | | 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: 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 = 53 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 : 1566931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566931 -390.30644 -390.30644 72.46972 -32.016385 51.583624 197.84192 -390.30644 0 1567000 -390.30684 -390.30684 -12.562701 -3.5798183 -21.526544 -12.581739 -390.30684 0 1567100 -390.30685 -390.30685 0.33686456 0.33765351 0.66371059 0.0092295881 -390.30685 0 1567200 -390.30685 -390.30685 -0.061501532 -0.032670597 -0.08717406 -0.06465994 -390.30685 0 1567300 -390.30685 -390.30685 0.0083543461 -0.10959851 -0.0013038562 0.13596541 -390.30685 0 1567400 -390.30685 -390.30685 -0.012119963 -0.050175831 0.03138004 -0.017564099 -390.30685 0 1567500 -390.30685 -390.30685 -0.0012597611 -0.012240318 0.00025248051 0.0082085544 -390.30685 0 1567600 -390.30685 -390.30685 -0.0012784312 -0.0012104033 -0.0013512343 -0.0012736561 -390.30685 0 1567700 -390.30685 -390.30685 1.4845712e-06 -3.1325444e-06 1.9279476e-05 -1.1693218e-05 -390.30685 0 1567800 -390.30685 -390.30685 6.0757829e-08 -1.8427152e-07 3.6799484e-07 -1.4498305e-09 -390.30685 0 1567900 -390.30685 -390.30685 1.0548689e-08 1.0135671e-08 1.0049035e-08 1.1461362e-08 -390.30685 0 1567929 -390.30685 -390.30685 -5.7876602e-09 -5.0443988e-09 -6.388744e-09 -5.9298377e-09 -390.30685 0 Loop time of 1.66951 on 1 procs for 998 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306436719 -390.306845322 -390.306845322 Force two-norm initial, final = 0.254173 1.21267e-11 Force max component initial, final = 0.235676 7.61099e-12 Final line search alpha, max atom move = 1 7.61099e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 84.08 Neigh | 0.011539 | 0.011539 | 0.011539 | 0.0 | 0.69 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 2.45 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.212 | | | 12.70 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1567929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567929 -390.27179 -390.27179 83.86403 -6.8104613 59.342304 199.06025 -390.27179 0 1568000 -390.27213 -390.27213 4.363361 1.8966165 6.4120068 4.7814596 -390.27213 0 1568100 -390.27214 -390.27214 -0.46225406 -0.71013635 -0.10483226 -0.57179357 -390.27214 0 1568200 -390.27214 -390.27214 -0.069983286 -0.089191723 -0.13082679 0.01006865 -390.27214 0 1568300 -390.27214 -390.27214 -0.0064414202 -0.012143631 -0.0073425787 0.00016194931 -390.27214 0 1568400 -390.27214 -390.27214 0.0010257661 0.00073198349 0.0012245294 0.0011207855 -390.27214 0 1568500 -390.27214 -390.27214 3.6193698e-06 3.8976618e-06 5.8796378e-06 1.0808097e-06 -390.27214 0 1568553 -390.27214 -390.27214 5.6420284e-07 3.5242093e-05 -2.0745535e-05 -1.2803949e-05 -390.27214 0 Loop time of 0.752714 on 1 procs for 624 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.271786155 -390.272136358 -390.272136358 Force two-norm initial, final = 0.25319 5.20255e-08 Force max component initial, final = 0.237149 4.19918e-08 Final line search alpha, max atom move = 1 4.19918e-08 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67139 | 0.67139 | 0.67139 | 0.0 | 89.20 Neigh | 0.015965 | 0.015965 | 0.015965 | 0.0 | 2.12 Comm | 0.015925 | 0.015925 | 0.015925 | 0.0 | 2.12 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.04869 | | | 6.47 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 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 : 1568553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568553 -390.24296 -390.24296 97.911638 30.4665 52.468475 210.79994 -390.24296 0 1568600 -390.24326 -390.24326 0.51396819 -1.8146337 1.2476814 2.1088569 -390.24326 0 1568700 -390.24328 -390.24328 0.80845664 1.2692481 1.0072164 0.14890537 -390.24328 0 1568800 -390.24328 -390.24328 -0.032266391 -0.021128764 -0.072933188 -0.0027372213 -390.24328 0 1568900 -390.24328 -390.24328 -0.032395373 0.010439185 -0.062103301 -0.045522004 -390.24328 0 1569000 -390.24328 -390.24328 6.2746776e-05 0.00026790526 8.9331613e-06 -8.8598098e-05 -390.24328 0 1569100 -390.24328 -390.24328 1.9286099e-07 3.8402755e-07 -2.8937962e-06 3.0883516e-06 -390.24328 0 1569200 -390.24328 -390.24328 -1.994921e-08 -1.8128865e-08 -3.0658655e-09 -3.8652898e-08 -390.24328 0 1569266 -390.24328 -390.24328 2.0292232e-08 1.6096797e-08 1.7836619e-08 2.6943281e-08 -390.24328 0 Loop time of 0.655518 on 1 procs for 713 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 = -390.2429609 -390.243279117 -390.243279117 Force two-norm initial, final = 0.265087 4.36653e-11 Force max component initial, final = 0.251164 3.2102e-11 Final line search alpha, max atom move = 1 3.2102e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55914 | 0.55914 | 0.55914 | 0.0 | 85.30 Neigh | 0.020109 | 0.020109 | 0.020109 | 0.0 | 3.07 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 2.84 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.11 Other | | 0.05684 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1569266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569266 -390.22482 -390.22482 99.710058 58.847256 32.270738 208.01218 -390.22482 0 1569300 -390.22504 -390.22504 -6.5339896 -8.4920017 -4.8966086 -6.2133584 -390.22504 0 1569400 -390.22506 -390.22506 -0.11533602 -0.42102941 -0.098989746 0.17401109 -390.22506 0 1569500 -390.22506 -390.22506 -0.1007957 -0.16321456 -0.13486871 -0.0043038159 -390.22506 0 1569600 -390.22506 -390.22506 -0.030760907 0.00082346066 -0.075432193 -0.017673989 -390.22506 0 1569700 -390.22506 -390.22506 0.0015882382 0.0043134208 0.0031453115 -0.0026940178 -390.22506 0 1569800 -390.22506 -390.22506 -0.00021971671 -0.001123564 0.00016287198 0.00030154185 -390.22506 0 1569900 -390.22506 -390.22506 -4.2083038e-07 5.100686e-06 -2.4535149e-05 1.8171972e-05 -390.22506 0 1570000 -390.22506 -390.22506 -3.938582e-09 9.0032855e-09 -1.7975255e-08 -2.8437763e-09 -390.22506 0 1570007 -390.22506 -390.22506 1.1647782e-07 6.1573437e-07 -3.9274968e-07 1.2644876e-07 -390.22506 0 Loop time of 1.05719 on 1 procs for 741 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.224817135 -390.225063256 -390.225063256 Force two-norm initial, final = 0.262431 8.96003e-10 Force max component initial, final = 0.247876 7.33803e-10 Final line search alpha, max atom move = 1 7.33803e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93283 | 0.93283 | 0.93283 | 0.0 | 88.24 Neigh | 0.019061 | 0.019061 | 0.019061 | 0.0 | 1.80 Comm | 0.040871 | 0.040871 | 0.040871 | 0.0 | 3.87 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.06348 | | | 6.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1570007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570007 -390.21974 -390.21974 84.849116 69.624172 10.560854 174.36232 -390.21974 0 1570100 -390.21987 -390.21987 -3.0626374 -0.050424876 -5.2541139 -3.8833735 -390.21987 0 1570200 -390.21988 -390.21988 -1.3196299 -2.6012684 -0.42041827 -0.93720309 -390.21988 0 1570300 -390.21988 -390.21988 -1.2463843 -1.8671275 -1.5392793 -0.33274603 -390.21988 0 1570400 -390.21988 -390.21988 -0.19533267 0.039949999 -0.48496906 -0.14097895 -390.21988 0 1570500 -390.21988 -390.21988 -0.13836304 0.19090569 -0.31655615 -0.28943865 -390.21988 0 1570548 -390.21988 -390.21988 -0.040804061 -0.025101862 -0.071767953 -0.025542368 -390.21988 0 Loop time of 1.00769 on 1 procs for 541 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.219744313 -390.219878941 -390.219878941 Force two-norm initial, final = 0.224953 0.000136995 Force max component initial, final = 0.207807 8.55505e-05 Final line search alpha, max atom move = 1 8.55505e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 86.40 Neigh | 0.014846 | 0.014846 | 0.014846 | 0.0 | 1.47 Comm | 0.014451 | 0.014451 | 0.014451 | 0.0 | 1.43 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.1071 | | | 10.62 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1570548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570548 -390.22706 -390.22706 50.46292 52.744402 -8.2456624 106.89002 -390.22706 0 1570600 -390.22712 -390.22712 -0.17534329 -0.29591828 0.0042685825 -0.23438016 -390.22712 0 1570700 -390.22712 -390.22712 -0.19236497 -0.23674835 -0.57920358 0.23885703 -390.22712 0 1570800 -390.22712 -390.22712 -0.30382915 -0.46373919 -0.53715523 0.089406969 -390.22712 0 1570900 -390.22712 -390.22712 -0.030889289 -0.13155255 0.10143001 -0.062545325 -390.22712 0 1571000 -390.22712 -390.22712 0.073808674 0.11588325 0.066887264 0.038655504 -390.22712 0 1571100 -390.22712 -390.22712 0.059189107 0.022036544 -0.001870743 0.15740152 -390.22712 0 1571181 -390.22712 -390.22712 -0.014465293 0.0096864404 -0.022321995 -0.030760324 -390.22712 0 Loop time of 0.619535 on 1 procs for 633 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.227064363 -390.227121217 -390.227121217 Force two-norm initial, final = 0.143891 6.21441e-05 Force max component initial, final = 0.127408 3.66638e-05 Final line search alpha, max atom move = 1 3.66638e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5425 | 0.5425 | 0.5425 | 0.0 | 87.57 Neigh | 0.013871 | 0.013871 | 0.013871 | 0.0 | 2.24 Comm | 0.015515 | 0.015515 | 0.015515 | 0.0 | 2.50 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.04691 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1571181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571181 -390.24372 -390.24372 19.617484 35.386854 -18.355478 41.821074 -390.24372 0 1571200 -390.2438 -390.2438 -0.35475257 -0.3699894 -0.29556154 -0.39870678 -390.2438 0 1571300 -390.2438 -390.2438 0.11264564 -0.10548317 0.074315214 0.36910487 -390.2438 0 1571400 -390.2438 -390.2438 -0.019302329 0.0018310807 0.040781076 -0.10051914 -390.2438 0 1571500 -390.2438 -390.2438 -0.0030272664 -0.0015017297 -0.0023769424 -0.0052031272 -390.2438 0 1571600 -390.2438 -390.2438 0.00045304924 0.00039110712 0.00050571268 0.00046232794 -390.2438 0 1571700 -390.2438 -390.2438 1.1783961e-05 2.8851768e-05 1.6082446e-05 -9.5823302e-06 -390.2438 0 1571800 -390.2438 -390.2438 1.3068637e-06 1.4434656e-06 1.0149088e-06 1.4622168e-06 -390.2438 0 1571900 -390.2438 -390.2438 1.9855561e-08 1.9672106e-08 2.6882462e-08 1.3012114e-08 -390.2438 0 1572000 -390.2438 -390.2438 -2.0444617e-10 -6.424848e-10 2.4113399e-10 -2.1198769e-10 -390.2438 0 1572067 -390.2438 -390.2438 3.3549862e-09 4.6757823e-09 1.5530248e-09 3.8361516e-09 -390.2438 0 Loop time of 0.805714 on 1 procs for 886 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.243719641 -390.243799737 -390.243799737 Force two-norm initial, final = 0.0767323 7.47746e-12 Force max component initial, final = 0.0498517 5.57359e-12 Final line search alpha, max atom move = 1 5.57359e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71294 | 0.71294 | 0.71294 | 0.0 | 88.49 Neigh | 0.0032158 | 0.0032158 | 0.0032158 | 0.0 | 0.40 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 2.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.11 Other | | 0.06654 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1572067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572067 -390.26521 -390.26521 3.7589903 33.556277 -12.414245 -9.8650609 -390.26521 0 1572100 -390.26535 -390.26535 0.53422686 0.22279534 0.15739566 1.2224896 -390.26535 0 1572200 -390.26535 -390.26535 -0.37542812 -0.46001476 -0.1629748 -0.50329478 -390.26535 0 1572300 -390.26535 -390.26535 0.31065109 0.10691057 0.032492697 0.79255001 -390.26535 0 1572400 -390.26535 -390.26535 -0.02982966 -0.23464679 0.025554873 0.11960294 -390.26535 0 1572500 -390.26535 -390.26535 0.0013036459 -0.0070761612 0.0031504323 0.0078366667 -390.26535 0 1572600 -390.26535 -390.26535 0.0011406971 0.00042935216 0.0014517532 0.0015409861 -390.26535 0 1572700 -390.26535 -390.26535 1.4535567e-05 -1.161042e-05 2.2895144e-05 3.2321977e-05 -390.26535 0 1572800 -390.26535 -390.26535 -7.0359583e-09 2.4225053e-06 -3.0275982e-06 5.8398499e-07 -390.26535 0 1572900 -390.26535 -390.26535 2.5152679e-08 -1.1920821e-08 -4.566215e-09 9.1945073e-08 -390.26535 0 1573000 -390.26535 -390.26535 -2.2600421e-10 9.5353692e-11 -1.3933754e-09 6.200091e-10 -390.26535 0 1573048 -390.26535 -390.26535 6.2342562e-10 6.7382451e-10 2.5573664e-11 1.1708787e-09 -390.26535 0 Loop time of 1.01076 on 1 procs for 981 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.265206721 -390.26535271 -390.26535271 Force two-norm initial, final = 0.0624847 1.9896e-12 Force max component initial, final = 0.0400003 1.39572e-12 Final line search alpha, max atom move = 1 1.39572e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88711 | 0.88711 | 0.88711 | 0.0 | 87.77 Neigh | 0.0033448 | 0.0033448 | 0.0033448 | 0.0 | 0.33 Comm | 0.033971 | 0.033971 | 0.033971 | 0.0 | 3.36 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.08516 | | | 8.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1573048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573048 -390.28661 -390.28661 -10.138273 29.490932 2.7667197 -62.672471 -390.28661 0 1573100 -390.28686 -390.28686 0.95471091 1.042527 0.75374501 1.0678607 -390.28686 0 1573200 -390.28686 -390.28686 -0.64527371 0.27442366 -0.72894465 -1.4813002 -390.28686 0 1573300 -390.28686 -390.28686 -0.30068294 -0.47410879 -0.30722223 -0.12071781 -390.28686 0 1573400 -390.28686 -390.28686 -0.0052216793 0.0074099896 -0.00056851747 -0.02250651 -390.28686 0 1573500 -390.28686 -390.28686 0.00028668931 -0.0041021597 0.0021248137 0.0028374139 -390.28686 0 1573600 -390.28686 -390.28686 0.0029071531 0.0021471729 0.0033387965 0.0032354899 -390.28686 0 1573700 -390.28686 -390.28686 2.8968579e-05 -0.00028613722 0.0003179604 5.5082555e-05 -390.28686 0 1573800 -390.28686 -390.28686 1.1598408e-07 -3.3855341e-07 9.8870836e-07 -3.0220271e-07 -390.28686 0 1573900 -390.28686 -390.28686 3.8447941e-08 -1.6861438e-08 5.4254445e-08 7.7950818e-08 -390.28686 0 1573933 -390.28686 -390.28686 5.3876684e-09 1.0704533e-08 5.9799292e-09 -5.2145669e-10 -390.28686 0 Loop time of 1.47567 on 1 procs for 885 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286611762 -390.286864752 -390.286864752 Force two-norm initial, final = 0.0986234 1.5462e-11 Force max component initial, final = 0.0747068 1.27591e-11 Final line search alpha, max atom move = 1 1.27591e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 86.33 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 1.53 Comm | 0.026007 | 0.026007 | 0.026007 | 0.0 | 1.76 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.07 Other | | 0.1519 | | | 10.30 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1573933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573933 -390.30452 -390.30452 -45.077283 -1.9723124 16.826296 -150.08583 -390.30452 0 1574000 -390.30512 -390.30512 -16.575478 -15.322271 -16.154893 -18.24927 -390.30512 0 1574100 -390.30513 -390.30513 -0.8423809 -2.3107835 0.82354474 -1.0399039 -390.30513 0 1574200 -390.30513 -390.30513 -1.1270775 -2.4134138 -0.35262575 -0.61519295 -390.30513 0 1574300 -390.30513 -390.30513 -0.33850222 -0.29284379 -0.45466464 -0.26799824 -390.30513 0 1574400 -390.30513 -390.30513 0.00098347751 0.0051897747 -0.0007746463 -0.0014646959 -390.30513 0 1574500 -390.30513 -390.30513 0.00011825109 3.8695231e-05 0.00015049404 0.00016556399 -390.30513 0 1574600 -390.30513 -390.30513 -4.5774482e-05 -4.861057e-05 -3.6201377e-05 -5.2511498e-05 -390.30513 0 1574700 -390.30513 -390.30513 1.0643996e-07 1.0103871e-07 1.1870175e-07 9.9579404e-08 -390.30513 0 1574795 -390.30513 -390.30513 2.3490783e-09 2.9573482e-09 1.9372363e-09 2.1526504e-09 -390.30513 0 Loop time of 1.08297 on 1 procs for 862 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304519347 -390.305127429 -390.305127429 Force two-norm initial, final = 0.19459 6.43906e-12 Force max component initial, final = 0.178898 3.52465e-12 Final line search alpha, max atom move = 1 3.52465e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90922 | 0.90922 | 0.90922 | 0.0 | 83.96 Neigh | 0.020231 | 0.020231 | 0.020231 | 0.0 | 1.87 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 2.45 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.10 Other | | 0.1257 | | | 11.61 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 44 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 : 1574795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574795 -390.31966 -390.31966 -146.22001 -98.139602 3.344867 -343.8653 -390.31966 0 1574800 -390.3211 -390.3211 -157.50011 -115.93004 -490.24829 133.678 -390.3211 0 1574900 -390.32234 -390.32234 -7.8595907 -17.326461 -16.255294 10.002983 -390.32234 0 1575000 -390.32237 -390.32237 0.05233956 -0.20520665 0.52077919 -0.15855385 -390.32237 0 1575100 -390.32237 -390.32237 -0.01572511 -0.034454199 -0.024596254 0.011875124 -390.32237 0 1575200 -390.32237 -390.32237 0.00012564514 9.0017661e-05 -0.00013876796 0.00042568571 -390.32237 0 1575300 -390.32237 -390.32237 -0.00019913076 0.00024666978 -0.00060460072 -0.00023946135 -390.32237 0 1575400 -390.32237 -390.32237 -2.6576247e-05 3.4494962e-06 -4.7541658e-05 -3.5636578e-05 -390.32237 0 1575500 -390.32237 -390.32237 -2.6222273e-07 -2.4714368e-07 -2.9071063e-07 -2.4881388e-07 -390.32237 0 1575600 -390.32237 -390.32237 4.312679e-09 3.6200953e-09 5.957528e-09 3.3604136e-09 -390.32237 0 1575660 -390.32237 -390.32237 -1.3099928e-09 3.4289779e-10 -2.2540307e-10 -4.047473e-09 -390.32237 0 Loop time of 1.37224 on 1 procs for 865 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.319663924 -390.322367431 -390.322367431 Force two-norm initial, final = 0.445022 7.72091e-12 Force max component initial, final = 0.409833 4.82416e-12 Final line search alpha, max atom move = 1 4.82416e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 86.11 Neigh | 0.041603 | 0.041603 | 0.041603 | 0.0 | 3.03 Comm | 0.054221 | 0.054221 | 0.054221 | 0.0 | 3.95 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.07 Other | | 0.09355 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 1575660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575660 -390.34477 -390.34477 -325.77301 -236.06941 -55.947881 -685.30175 -390.34477 0 1575700 -390.35445 -390.35445 100.45648 177.81634 6.564306 116.9888 -390.35445 0 1575800 -390.35546 -390.35546 6.0573199 9.073146 5.2445421 3.8542716 -390.35546 0 1575900 -390.35549 -390.35549 -1.6711155 0.038514257 -3.0670958 -1.9847649 -390.35549 0 1576000 -390.35549 -390.35549 0.11458782 0.14928563 -0.25388612 0.44836393 -390.35549 0 1576100 -390.35549 -390.35549 0.075752843 0.24135824 0.012476024 -0.026575729 -390.35549 0 1576200 -390.35549 -390.35549 0.042355371 0.056812006 -0.013067198 0.083321305 -390.35549 0 1576300 -390.35549 -390.35549 0.0015761712 0.0034409597 -0.00025210485 0.0015396587 -390.35549 0 1576400 -390.35549 -390.35549 6.632313e-06 -2.9535251e-05 -0.0001138923 0.00016332449 -390.35549 0 1576500 -390.35549 -390.35549 1.2610712e-06 -1.5540724e-06 4.9160401e-06 4.2124587e-07 -390.35549 0 1576600 -390.35549 -390.35549 -8.7876985e-10 3.4742182e-10 -1.4572387e-09 -1.5264927e-09 -390.35549 0 1576616 -390.35549 -390.35549 2.8283379e-09 4.1741618e-09 -1.9827561e-09 6.2936082e-09 -390.35549 0 Loop time of 0.978495 on 1 procs for 956 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.344767237 -390.355492646 -390.355492646 Force two-norm initial, final = 0.89679 9.75291e-12 Force max component initial, final = 0.816453 7.49828e-12 Final line search alpha, max atom move = 1 7.49828e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81832 | 0.81832 | 0.81832 | 0.0 | 83.63 Neigh | 0.03934 | 0.03934 | 0.03934 | 0.0 | 4.02 Comm | 0.025782 | 0.025782 | 0.025782 | 0.0 | 2.63 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.10 Other | | 0.09389 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576616 -390.39934 -390.39934 -315.82546 -149.9875 -112.13754 -685.35136 -390.39934 0 1576700 -390.40673 -390.40673 37.240962 78.899871 -11.557851 44.380866 -390.40673 0 1576800 -390.40691 -390.40691 0.0030038264 -1.4841873 1.8163864 -0.32318763 -390.40691 0 1576900 -390.40691 -390.40691 0.052339367 0.33216813 0.21400131 -0.38915134 -390.40691 0 1577000 -390.40691 -390.40691 0.10888625 0.10570184 0.13999326 0.080963657 -390.40691 0 1577100 -390.40691 -390.40691 -0.0016779717 -0.0029746194 -0.0012417632 -0.00081753259 -390.40691 0 1577200 -390.40691 -390.40691 -0.00057847867 -0.00092295906 -0.00011676054 -0.00069571641 -390.40691 0 1577300 -390.40691 -390.40691 -0.0003662988 -0.00013407951 -0.00045741745 -0.00050739944 -390.40691 0 1577400 -390.40691 -390.40691 -2.2409827e-07 -4.7790001e-07 -1.8702819e-08 -1.7569197e-07 -390.40691 0 1577500 -390.40691 -390.40691 -5.2261861e-10 -2.524278e-09 1.2477232e-09 -2.9130097e-10 -390.40691 0 1577584 -390.40691 -390.40691 -2.8695025e-09 -9.737623e-10 -1.9923783e-09 -5.6423669e-09 -390.40691 0 Loop time of 1.23746 on 1 procs for 968 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399339026 -390.406912341 -390.406912341 Force two-norm initial, final = 0.876516 7.78102e-12 Force max component initial, final = 0.815807 6.7169e-12 Final line search alpha, max atom move = 1 6.7169e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0256 | 1.0256 | 1.0256 | 0.0 | 82.88 Neigh | 0.03504 | 0.03504 | 0.03504 | 0.0 | 2.83 Comm | 0.050262 | 0.050262 | 0.050262 | 0.0 | 4.06 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.08 Other | | 0.1254 | | | 10.13 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 88 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 : 1577584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577584 -390.4542 -390.4542 -213.24728 -19.209997 -120.36285 -500.16899 -390.4542 0 1577600 -390.45712 -390.45712 34.415122 18.226629 -18.745681 103.76442 -390.45712 0 1577700 -390.45757 -390.45757 9.8348939 11.210199 5.4412669 12.853216 -390.45757 0 1577800 -390.45757 -390.45757 -1.0907549 -1.0942317 -0.57656679 -1.6014662 -390.45757 0 1577900 -390.45757 -390.45757 -0.26722999 -0.42220117 -0.33619023 -0.043298568 -390.45757 0 1578000 -390.45757 -390.45757 -0.0054789565 0.0024201547 -0.0015131004 -0.017343924 -390.45757 0 1578100 -390.45757 -390.45757 -0.0038667872 -0.0029538907 -0.0054594249 -0.0031870462 -390.45757 0 1578200 -390.45757 -390.45757 0.0011433887 0.0011237845 0.0015383928 0.00076798889 -390.45757 0 1578300 -390.45757 -390.45757 -2.9572622e-08 5.7373352e-06 -9.2553833e-07 -4.9005147e-06 -390.45757 0 1578400 -390.45757 -390.45757 1.4713012e-08 -8.9511354e-08 2.1049733e-08 1.1260066e-07 -390.45757 0 1578500 -390.45757 -390.45757 1.6998044e-08 1.8856176e-08 2.1884879e-08 1.0253075e-08 -390.45757 0 1578600 -390.45757 -390.45757 -6.848789e-10 -7.1330053e-10 -2.2149047e-10 -1.1198457e-09 -390.45757 0 1578622 -390.45757 -390.45757 -2.2691574e-09 -1.2045904e-08 3.1975858e-09 2.0408463e-09 -390.45757 0 Loop time of 1.30049 on 1 procs for 1038 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454197591 -390.45757173 -390.45757173 Force two-norm initial, final = 0.63538 1.51703e-11 Force max component initial, final = 0.595014 1.43225e-11 Final line search alpha, max atom move = 1 1.43225e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 83.88 Neigh | 0.079822 | 0.079822 | 0.079822 | 0.0 | 6.14 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 2.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.08 Other | | 0.09129 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 1578622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578622 -390.49533 -390.49533 -158.87458 -30.251249 -98.348876 -348.02362 -390.49533 0 1578700 -390.49683 -390.49683 -58.940293 -29.907428 -48.158398 -98.755054 -390.49683 0 1578800 -390.49687 -390.49687 -0.32942973 -0.66104859 -0.78483797 0.45759737 -390.49687 0 1578900 -390.49687 -390.49687 -0.073908216 -0.35157598 0.037119817 0.092731517 -390.49687 0 1579000 -390.49687 -390.49687 -0.074267807 -0.022814729 -0.084819708 -0.11516899 -390.49687 0 1579100 -390.49687 -390.49687 0.025680296 0.013195838 0.091648635 -0.027803586 -390.49687 0 1579164 -390.49687 -390.49687 0.014761851 -0.0050078892 0.040612966 0.0086804772 -390.49687 0 Loop time of 0.701994 on 1 procs for 542 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495326807 -390.496866937 -390.496866937 Force two-norm initial, final = 0.447562 5.08917e-05 Force max component initial, final = 0.413877 4.82896e-05 Final line search alpha, max atom move = 1 4.82896e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.607 | 0.607 | 0.607 | 0.0 | 86.47 Neigh | 0.024926 | 0.024926 | 0.024926 | 0.0 | 3.55 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 2.13 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.07 Other | | 0.05447 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 66 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 : 1579164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579164 -390.52127 -390.52127 -89.333311 -31.072319 -49.524017 -187.4036 -390.52127 0 1579200 -390.52166 -390.52166 -2.3438995 -4.0978881 -0.87581892 -2.0579913 -390.52166 0 1579300 -390.52169 -390.52169 0.15388059 0.69567619 0.36711965 -0.60115408 -390.52169 0 1579400 -390.52169 -390.52169 -0.22894063 -0.12066578 -0.332655 -0.2335011 -390.52169 0 1579500 -390.52169 -390.52169 -0.054845289 -0.027102119 -0.05663655 -0.080797198 -390.52169 0 1579600 -390.52169 -390.52169 0.026917536 -0.038887575 0.01160966 0.10803052 -390.52169 0 1579700 -390.52169 -390.52169 0.003169857 0.0047606938 0.0028465288 0.0019023483 -390.52169 0 1579800 -390.52169 -390.52169 5.9801602e-05 -1.7102517e-05 6.0624358e-05 0.00013588297 -390.52169 0 1579900 -390.52169 -390.52169 -1.0392169e-05 -1.0385022e-05 -1.0494428e-05 -1.0297058e-05 -390.52169 0 1580000 -390.52169 -390.52169 6.4445518e-10 9.555821e-09 -1.1487675e-09 -6.473688e-09 -390.52169 0 1580048 -390.52169 -390.52169 -3.7953843e-09 -1.6026152e-08 -1.6842333e-09 6.3242326e-09 -390.52169 0 Loop time of 0.872573 on 1 procs for 884 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.521274453 -390.52168814 -390.52168814 Force two-norm initial, final = 0.241455 2.08377e-11 Force max component initial, final = 0.222812 1.90511e-11 Final line search alpha, max atom move = 1 1.90511e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74333 | 0.74333 | 0.74333 | 0.0 | 85.19 Neigh | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.57 Comm | 0.03507 | 0.03507 | 0.03507 | 0.0 | 4.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.11 Other | | 0.07068 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1580048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580048 -390.53119 -390.53119 1.2171275 8.2161526 6.0962782 -10.661048 -390.53119 0 1580100 -390.53119 -390.53119 -0.056521465 -0.2325069 0.001392661 0.061549846 -390.53119 0 1580200 -390.53119 -390.53119 -0.016221016 -0.1430377 0.044455469 0.049919183 -390.53119 0 1580300 -390.53119 -390.53119 0.016951392 -0.050404606 0.013660866 0.087597915 -390.53119 0 1580400 -390.53119 -390.53119 -0.0015697751 -0.030552249 -0.085367197 0.11121012 -390.53119 0 1580500 -390.53119 -390.53119 -0.0017412353 -0.0019791958 -0.0010670514 -0.0021774588 -390.53119 0 1580600 -390.53119 -390.53119 -5.0151836e-07 -7.0431483e-08 -8.1158015e-07 -6.2254346e-07 -390.53119 0 1580700 -390.53119 -390.53119 9.0281118e-09 -1.7646647e-08 1.1694281e-08 3.3036701e-08 -390.53119 0 1580800 -390.53119 -390.53119 2.8858308e-08 4.4106696e-08 3.0541475e-08 1.1926752e-08 -390.53119 0 1580861 -390.53119 -390.53119 3.4892504e-09 1.4802328e-09 4.9673717e-09 4.0201466e-09 -390.53119 0 Loop time of 0.944902 on 1 procs for 813 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531187232 -390.531188919 -390.531188919 Force two-norm initial, final = 0.0181753 8.29891e-12 Force max component initial, final = 0.0126738 5.90513e-12 Final line search alpha, max atom move = 1 5.90513e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84672 | 0.84672 | 0.84672 | 0.0 | 89.61 Neigh | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.08 Comm | 0.019746 | 0.019746 | 0.019746 | 0.0 | 2.09 Output | 0.012061 | 0.012061 | 0.012061 | 0.0 | 1.28 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.09 Other | | 0.06478 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1580861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580861 -390.52423 -390.52423 92.886087 48.545269 62.006878 168.10611 -390.52423 0 1580900 -390.52466 -390.52466 25.790451 33.396301 11.817114 32.157938 -390.52466 0 1581000 -390.52468 -390.52468 -0.2409634 0.023021355 -0.15063696 -0.59527461 -390.52468 0 1581100 -390.52468 -390.52468 -0.25257492 -0.25103887 -0.31852031 -0.18816559 -390.52468 0 1581200 -390.52468 -390.52468 -0.016524102 -0.11203568 -0.03442027 0.096883644 -390.52468 0 1581300 -390.52468 -390.52468 -0.017263798 0.18672242 -0.21337224 -0.02514157 -390.52468 0 1581400 -390.52468 -390.52468 -0.032397587 0.039072773 -0.096009892 -0.040255641 -390.52468 0 1581402 -390.52468 -390.52468 0.030545985 0.025257474 0.036002313 0.030378169 -390.52468 0 Loop time of 0.514799 on 1 procs for 541 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 = -390.524226467 -390.524678482 -390.524678482 Force two-norm initial, final = 0.232442 7.17143e-05 Force max component initial, final = 0.199843 4.28027e-05 Final line search alpha, max atom move = 1 4.28027e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44173 | 0.44173 | 0.44173 | 0.0 | 85.81 Neigh | 0.015504 | 0.015504 | 0.015504 | 0.0 | 3.01 Comm | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.11 Other | | 0.04263 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1581402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581402 -390.50027 -390.50027 155.7636 35.286102 102.32357 329.68113 -390.50027 0 1581500 -390.50179 -390.50179 -0.092678952 -0.85917693 1.4864439 -0.90530382 -390.50179 0 1581600 -390.5018 -390.5018 0.3859245 0.18728237 0.26793047 0.70256067 -390.5018 0 1581700 -390.5018 -390.5018 0.0027728065 0.012688569 0.0019512494 -0.0063213989 -390.5018 0 1581800 -390.5018 -390.5018 -6.1595205e-05 -8.5538547e-05 -3.5967805e-05 -6.3279262e-05 -390.5018 0 1581900 -390.5018 -390.5018 -4.0615952e-05 -4.0676727e-05 -3.696793e-05 -4.4203199e-05 -390.5018 0 1582000 -390.5018 -390.5018 -2.0955828e-08 -9.5224957e-08 4.5034867e-08 -1.2677393e-08 -390.5018 0 1582100 -390.5018 -390.5018 -4.5873307e-08 -3.2673346e-08 -3.816668e-08 -6.6779896e-08 -390.5018 0 1582200 -390.5018 -390.5018 -9.1031122e-10 -8.7521566e-09 -3.856708e-09 9.8779309e-09 -390.5018 0 1582233 -390.5018 -390.5018 -5.7790166e-09 -5.4645161e-09 -2.4788783e-09 -9.3936553e-09 -390.5018 0 Loop time of 1.25089 on 1 procs for 831 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500267565 -390.50180123 -390.50180123 Force two-norm initial, final = 0.433713 1.35149e-11 Force max component initial, final = 0.391969 1.11682e-11 Final line search alpha, max atom move = 1 1.11682e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 85.08 Neigh | 0.028977 | 0.028977 | 0.028977 | 0.0 | 2.32 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 1.83 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.07 Other | | 0.1337 | | | 10.69 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1582233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582233 -390.46143 -390.46143 204.33775 11.295254 117.41404 484.30394 -390.46143 0 1582300 -390.46454 -390.46454 2.2128767 -4.9065599 -0.93863636 12.483826 -390.46454 0 1582400 -390.46459 -390.46459 1.3462724 0.37908685 2.5951992 1.0645312 -390.46459 0 1582500 -390.46459 -390.46459 1.9016281 3.1289509 2.0952215 0.48071197 -390.46459 0 1582600 -390.46459 -390.46459 3.5660045 5.770664 2.7280332 2.1993162 -390.46459 0 1582700 -390.46459 -390.46459 0.15719619 0.12002214 0.21085255 0.14071388 -390.46459 0 1582800 -390.46459 -390.46459 0.0043304506 0.0076764273 -0.0079809634 0.013295888 -390.46459 0 1582886 -390.46459 -390.46459 0.00078326692 0.0029484843 -0.00085836005 0.00025967653 -390.46459 0 Loop time of 0.79523 on 1 procs for 653 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.461432367 -390.464594628 -390.464594628 Force two-norm initial, final = 0.621742 3.68225e-06 Force max component initial, final = 0.575915 3.50774e-06 Final line search alpha, max atom move = 1 3.50774e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62718 | 0.62718 | 0.62718 | 0.0 | 78.87 Neigh | 0.084661 | 0.084661 | 0.084661 | 0.0 | 10.65 Comm | 0.030728 | 0.030728 | 0.030728 | 0.0 | 3.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.09 Other | | 0.05184 | | | 6.52 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 84 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 : 1582886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582886 -390.41571 -390.41571 298.59351 103.39318 123.30371 669.08364 -390.41571 0 1582900 -390.42106 -390.42106 -37.566339 -82.875158 -81.752297 51.928436 -390.42106 0 1583000 -390.42195 -390.42195 5.2971251 4.3256681 6.5855787 4.9801287 -390.42195 0 1583100 -390.422 -390.422 0.19152781 -0.15607505 0.22268149 0.507977 -390.422 0 1583200 -390.422 -390.422 0.60119338 0.24493929 0.56592399 0.99271687 -390.422 0 1583300 -390.422 -390.422 0.31654861 0.022582248 0.64536899 0.28169459 -390.422 0 1583400 -390.422 -390.422 0.066814269 0.007937093 0.11415446 0.078351251 -390.422 0 1583500 -390.422 -390.422 0.0061978955 0.010359566 -0.0052310968 0.013465217 -390.422 0 1583600 -390.422 -390.422 1.9072605e-06 -0.00012872171 -0.00015646187 0.00029090536 -390.422 0 1583700 -390.422 -390.422 5.9987572e-08 4.2347817e-08 5.2429743e-08 8.5185155e-08 -390.422 0 1583800 -390.422 -390.422 -1.3158568e-08 -9.2673676e-09 -1.83595e-08 -1.1848836e-08 -390.422 0 1583819 -390.422 -390.422 -9.8475932e-10 -2.8510754e-10 -6.8010264e-10 -1.9890678e-09 -390.422 0 Loop time of 0.92851 on 1 procs for 933 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415707864 -390.421995978 -390.421995978 Force two-norm initial, final = 0.855797 3.94848e-12 Force max component initial, final = 0.795852 2.36579e-12 Final line search alpha, max atom move = 1 2.36579e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77699 | 0.77699 | 0.77699 | 0.0 | 83.68 Neigh | 0.030427 | 0.030427 | 0.030427 | 0.0 | 3.28 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 2.53 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.09648 | | | 10.39 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1583819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583819 -390.38037 -390.38037 366.93148 207.13391 110.75216 782.90837 -390.38037 0 1583900 -390.38939 -390.38939 3.8015884 6.8177009 5.5927552 -1.005691 -390.38939 0 1584000 -390.38953 -390.38953 0.65088368 -0.37051259 1.4167335 0.90643009 -390.38953 0 1584100 -390.38953 -390.38953 -1.2188358 -0.71509465 -2.252506 -0.68890684 -390.38953 0 1584200 -390.38953 -390.38953 -0.12820785 -0.34011093 -0.19515611 0.15064349 -390.38953 0 1584300 -390.38953 -390.38953 0.19835634 0.16168302 0.19648949 0.2368965 -390.38953 0 1584400 -390.38953 -390.38953 0.0041805091 0.048897585 -0.043676752 0.0073206938 -390.38953 0 1584500 -390.38953 -390.38953 0.00043137576 0.0041517746 -0.0073009307 0.0044432834 -390.38953 0 1584600 -390.38953 -390.38953 -2.2664433e-05 -2.2094538e-05 -2.3458055e-05 -2.2440706e-05 -390.38953 0 1584700 -390.38953 -390.38953 -2.5281717e-07 -2.2749865e-07 -2.8942169e-07 -2.4153117e-07 -390.38953 0 1584800 -390.38953 -390.38953 5.6563648e-09 4.2161229e-09 5.0859178e-09 7.6670537e-09 -390.38953 0 1584820 -390.38953 -390.38953 4.5635416e-10 6.9683513e-10 6.7322662e-10 -9.9927407e-13 -390.38953 0 Loop time of 1.05525 on 1 procs for 1001 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.380372704 -390.389531308 -390.389531308 Force two-norm initial, final = 1.01356 3.62452e-12 Force max component initial, final = 0.931645 8.2962e-13 Final line search alpha, max atom move = 1 8.2962e-13 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88364 | 0.88364 | 0.88364 | 0.0 | 83.74 Neigh | 0.05415 | 0.05415 | 0.05415 | 0.0 | 5.13 Comm | 0.027578 | 0.027578 | 0.027578 | 0.0 | 2.61 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.10 Other | | 0.08865 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 104 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 : 1584820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584820 -390.36272 -390.36272 243.27491 126.79358 62.388361 540.6428 -390.36272 0 1584900 -390.36648 -390.36648 -11.751947 -22.980106 -20.857166 8.5814309 -390.36648 0 1585000 -390.36651 -390.36651 -0.630578 -0.48869725 -0.61661399 -0.78642278 -390.36651 0 1585100 -390.36651 -390.36651 -0.56662264 -0.039012756 -0.79907838 -0.86177679 -390.36651 0 1585200 -390.36651 -390.36651 -0.46482423 -0.62750998 -0.38637028 -0.38059242 -390.36651 0 1585300 -390.36651 -390.36651 -0.28469155 -0.23638129 -0.38204848 -0.23564489 -390.36651 0 1585400 -390.36651 -390.36651 -0.070462641 -0.103625 -0.065628972 -0.042133954 -390.36651 0 1585500 -390.36651 -390.36651 -0.042892013 -0.036440754 -0.069716585 -0.022518699 -390.36651 0 1585600 -390.36651 -390.36651 -0.040858986 -0.04179738 -0.065856031 -0.014923548 -390.36651 0 1585656 -390.36651 -390.36651 -0.029720138 0.015070642 -0.073324247 -0.030906809 -390.36651 0 Loop time of 1.09838 on 1 procs for 836 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.362715892 -390.366508779 -390.366508779 Force two-norm initial, final = 0.693616 9.80472e-05 Force max component initial, final = 0.643726 8.73377e-05 Final line search alpha, max atom move = 1 8.73377e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89121 | 0.89121 | 0.89121 | 0.0 | 81.14 Neigh | 0.067692 | 0.067692 | 0.067692 | 0.0 | 6.16 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 5.07 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.08 Other | | 0.08273 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 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 : 1585656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585656 -390.33825 -390.33825 120.50285 9.9500751 46.621954 304.93652 -390.33825 0 1585700 -390.33933 -390.33933 -2.1483934 -0.91528477 -2.2594512 -3.2704442 -390.33933 0 1585800 -390.33937 -390.33937 0.051189746 1.4112077 -0.34097417 -0.91666425 -390.33937 0 1585900 -390.33937 -390.33937 0.45817448 1.1475354 -0.4054504 0.63243849 -390.33937 0 1586000 -390.33937 -390.33937 0.053348025 0.010005973 0.088806801 0.061231302 -390.33937 0 1586100 -390.33937 -390.33937 0.049262202 0.11198391 0.013725056 0.022077644 -390.33937 0 1586178 -390.33937 -390.33937 0.033253752 0.0022787472 0.055961334 0.041521176 -390.33937 0 Loop time of 0.574113 on 1 procs for 522 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338253961 -390.339370421 -390.339370421 Force two-norm initial, final = 0.383076 9.35184e-05 Force max component initial, final = 0.363194 6.66624e-05 Final line search alpha, max atom move = 1 6.66624e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48655 | 0.48655 | 0.48655 | 0.0 | 84.75 Neigh | 0.0286 | 0.0286 | 0.0286 | 0.0 | 4.98 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.65 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.04312 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 62 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 : 1586178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586178 -390.30558 -390.30558 94.693279 -17.244357 58.025214 243.29898 -390.30558 0 1586200 -390.30616 -390.30616 31.1543 -2.8521664 77.817176 18.49789 -390.30616 0 1586300 -390.30622 -390.30622 -0.53223758 -6.7415667 2.0178145 3.1270394 -390.30622 0 1586400 -390.30623 -390.30623 0.31763475 0.59940033 0.14564249 0.20786142 -390.30623 0 1586500 -390.30623 -390.30623 0.0074289313 -0.030561452 0.00875876 0.044089486 -390.30623 0 1586600 -390.30623 -390.30623 0.0068248816 0.0092564998 -0.0031905623 0.014408707 -390.30623 0 1586700 -390.30623 -390.30623 0.0037532363 0.0058826181 0.00067464126 0.0047024494 -390.30623 0 1586735 -390.30623 -390.30623 0.0017007675 0.0027603254 -0.00059217562 0.0029341527 -390.30623 0 Loop time of 1.16251 on 1 procs for 557 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.305581369 -390.30622746 -390.30622746 Force two-norm initial, final = 0.309075 5.14713e-06 Force max component initial, final = 0.289824 3.49508e-06 Final line search alpha, max atom move = 1 3.49508e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99425 | 0.99425 | 0.99425 | 0.0 | 85.53 Neigh | 0.014959 | 0.014959 | 0.014959 | 0.0 | 1.29 Comm | 0.051093 | 0.051093 | 0.051093 | 0.0 | 4.40 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.1014 | | | 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: 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 = 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 : 1586735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586735 -390.27034 -390.27034 94.931482 -5.2968231 64.611316 225.47995 -390.27034 0 1586800 -390.27084 -390.27084 2.5930363 0.13387559 1.0227363 6.6224971 -390.27084 0 1586900 -390.27085 -390.27085 0.43351307 0.80778156 0.1034363 0.38932136 -390.27085 0 1587000 -390.27085 -390.27085 0.2341147 0.08961839 0.34596571 0.26676 -390.27085 0 1587100 -390.27085 -390.27085 -0.18404059 -0.05087662 -0.75886394 0.25761879 -390.27085 0 1587200 -390.27085 -390.27085 -0.013055877 -0.0087864202 -0.018265337 -0.012115875 -390.27085 0 1587300 -390.27085 -390.27085 -0.028059491 -0.021812461 -0.046352344 -0.016013667 -390.27085 0 1587400 -390.27085 -390.27085 -0.012156816 -0.011139305 -0.013681796 -0.011649347 -390.27085 0 1587500 -390.27085 -390.27085 -0.00022583933 -0.0045492404 0.0021092256 0.0017624968 -390.27085 0 1587600 -390.27085 -390.27085 -9.4709144e-05 -0.00013614208 -6.6464416e-05 -8.1520938e-05 -390.27085 0 1587700 -390.27085 -390.27085 -2.8170155e-07 -1.267791e-07 1.622315e-07 -8.8055705e-07 -390.27085 0 1587800 -390.27085 -390.27085 5.4262361e-08 5.4851549e-08 5.951072e-08 4.8424813e-08 -390.27085 0 1587900 -390.27085 -390.27085 -8.0071928e-10 -3.8180854e-10 -9.3745068e-10 -1.0828986e-09 -390.27085 0 1588000 -390.27085 -390.27085 -1.2143539e-09 -1.7932238e-09 -3.9192916e-11 -1.8106451e-09 -390.27085 0 1588100 -390.27085 -390.27085 -4.7924651e-10 1.3093544e-10 -3.007133e-10 -1.2679617e-09 -390.27085 0 1588181 -390.27085 -390.27085 -1.0387816e-09 1.4521685e-09 -3.6990508e-09 -8.6946245e-10 -390.27085 0 Loop time of 1.59293 on 1 procs for 1446 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.270340827 -390.270850582 -390.270850582 Force two-norm initial, final = 0.287467 4.89635e-12 Force max component initial, final = 0.26863 4.40741e-12 Final line search alpha, max atom move = 1 4.40741e-12 Iterations, force evaluations = 1446 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 85.98 Neigh | 0.044203 | 0.044203 | 0.044203 | 0.0 | 2.77 Comm | 0.052235 | 0.052235 | 0.052235 | 0.0 | 3.28 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.02 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.10 Other | | 0.1251 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1588181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588181 -390.23857 -390.23857 108.14897 31.942984 62.463617 230.0403 -390.23857 0 1588200 -390.23895 -390.23895 -2.9246323 -3.8682092 -4.080147 -0.82554063 -390.23895 0 1588300 -390.23902 -390.23902 -1.6824973 -1.9043572 -1.274412 -1.8687229 -390.23902 0 1588400 -390.23902 -390.23902 -0.058671631 -0.15895636 0.05899846 -0.076056992 -390.23902 0 1588500 -390.23902 -390.23902 -0.055136797 -0.063356081 -0.004607112 -0.097447197 -390.23902 0 1588600 -390.23902 -390.23902 0.010774173 0.0028384594 0.018503388 0.010980671 -390.23902 0 1588700 -390.23902 -390.23902 -0.00032690811 -1.1433153e-05 -0.00067470354 -0.00029458763 -390.23902 0 1588800 -390.23902 -390.23902 -2.2110258e-05 -4.1780803e-05 -4.3400824e-06 -2.0209888e-05 -390.23902 0 1588900 -390.23902 -390.23902 -7.4164018e-07 -7.6068791e-07 -8.4262437e-07 -6.2160825e-07 -390.23902 0 1589000 -390.23902 -390.23902 -2.0937763e-10 1.1799255e-09 -7.0127722e-10 -1.1067812e-09 -390.23902 0 1589100 -390.23902 -390.23902 -1.1503745e-10 -1.9537885e-09 2.5461283e-10 1.3540633e-09 -390.23902 0 1589118 -390.23902 -390.23902 1.4201666e-10 6.5152727e-11 3.5825411e-11 3.2507183e-10 -390.23902 0 Loop time of 1.10501 on 1 procs for 937 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.238567374 -390.239019564 -390.239019564 Force two-norm initial, final = 0.292268 1.14749e-12 Force max component initial, final = 0.274098 3.8733e-13 Final line search alpha, max atom move = 1 3.8733e-13 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95902 | 0.95902 | 0.95902 | 0.0 | 86.79 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 1.55 Comm | 0.041631 | 0.041631 | 0.041631 | 0.0 | 3.77 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.10 Other | | 0.08596 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1589118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589118 -390.21581 -390.21581 110.40432 61.732508 44.258426 225.22203 -390.21581 0 1589200 -390.21615 -390.21615 3.3310437 8.8946897 11.042977 -9.9445355 -390.21615 0 1589300 -390.21616 -390.21616 -0.36768082 -0.145379 -0.73378585 -0.22387762 -390.21616 0 1589400 -390.21616 -390.21616 -0.59950467 -1.126529 -0.25683444 -0.41515054 -390.21616 0 1589500 -390.21616 -390.21616 -0.15193941 -0.75686513 0.39653252 -0.095485607 -390.21616 0 1589600 -390.21616 -390.21616 -0.028827708 0.0023071299 -0.075177601 -0.013612654 -390.21616 0 1589700 -390.21616 -390.21616 -0.011445926 -0.0013850213 -0.023612249 -0.0093405065 -390.21616 0 1589756 -390.21616 -390.21616 -0.017292434 -0.022313339 -0.014540186 -0.015023779 -390.21616 0 Loop time of 0.7504 on 1 procs for 638 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.215808794 -390.216157941 -390.216157941 Force two-norm initial, final = 0.286536 6.3511e-05 Force max component initial, final = 0.268398 2.65937e-05 Final line search alpha, max atom move = 1 2.65937e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64649 | 0.64649 | 0.64649 | 0.0 | 86.15 Neigh | 0.024398 | 0.024398 | 0.024398 | 0.0 | 3.25 Comm | 0.019356 | 0.019356 | 0.019356 | 0.0 | 2.58 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.10 Other | | 0.0593 | | | 7.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1589756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589756 -390.2054 -390.2054 94.02474 70.994957 18.832268 192.247 -390.2054 0 1589800 -390.20558 -390.20558 -6.9329942 -6.7531517 -1.9192925 -12.126538 -390.20558 0 1589900 -390.20559 -390.20559 -0.10042439 -0.34173437 -0.17022124 0.21068243 -390.20559 0 1590000 -390.20559 -390.20559 -0.021955332 -0.026462667 -0.021982393 -0.017420936 -390.20559 0 1590100 -390.20559 -390.20559 -0.04947964 -0.042493939 -0.085652076 -0.020292906 -390.20559 0 1590200 -390.20559 -390.20559 0.00041117725 2.5384139e-05 0.0012042091 3.9385177e-06 -390.20559 0 1590300 -390.20559 -390.20559 0.00042228181 0.00023146977 0.00078719095 0.00024818472 -390.20559 0 1590400 -390.20559 -390.20559 3.5132134e-05 9.5597036e-05 -0.00022257698 0.00023237635 -390.20559 0 1590459 -390.20559 -390.20559 -0.00023371826 -0.00027159642 -0.00065861627 0.0002290579 -390.20559 0 Loop time of 1.10311 on 1 procs for 703 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.205404511 -390.205594597 -390.205594597 Force two-norm initial, final = 0.246574 9.62169e-07 Force max component initial, final = 0.229138 7.85167e-07 Final line search alpha, max atom move = 1 7.85167e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95706 | 0.95706 | 0.95706 | 0.0 | 86.76 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 2.02 Comm | 0.020357 | 0.020357 | 0.020357 | 0.0 | 1.85 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.07 Other | | 0.1025 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 50 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 : 1590459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590459 -390.20785 -390.20785 55.224753 51.014526 -4.9199913 119.57972 -390.20785 0 1590500 -390.2079 -390.2079 -18.685022 -2.8095295 -38.296068 -14.949469 -390.2079 0 1590600 -390.20791 -390.20791 0.71803424 0.34122316 0.78865426 1.0242253 -390.20791 0 1590700 -390.20791 -390.20791 0.45502169 -0.35184317 0.4926537 1.2242545 -390.20791 0 1590800 -390.20791 -390.20791 0.14934495 0.11800477 0.069352869 0.2606772 -390.20791 0 1590900 -390.20791 -390.20791 0.00098443028 -0.022503381 0.033347383 -0.007890711 -390.20791 0 1591000 -390.20791 -390.20791 0.00011110997 -0.0016251351 -0.0028067868 0.0047652517 -390.20791 0 1591085 -390.20791 -390.20791 -0.00014928009 0.00069853068 -0.001538771 0.00039240002 -390.20791 0 Loop time of 0.671235 on 1 procs for 626 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.207849862 -390.207909786 -390.207909786 Force two-norm initial, final = 0.156037 3.79942e-06 Force max component initial, final = 0.142546 1.83455e-06 Final line search alpha, max atom move = 1 1.83455e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57439 | 0.57439 | 0.57439 | 0.0 | 85.57 Neigh | 0.0091925 | 0.0091925 | 0.0091925 | 0.0 | 1.37 Comm | 0.016811 | 0.016811 | 0.016811 | 0.0 | 2.50 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.0701 | | | 10.44 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1591085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591085 -390.22111 -390.22111 12.991104 22.544155 -22.894034 39.323191 -390.22111 0 1591100 -390.22119 -390.22119 -3.1424296 -4.366531 -2.5572961 -2.5034617 -390.22119 0 1591200 -390.2212 -390.2212 0.13772955 -0.10827906 0.43126572 0.090201967 -390.2212 0 1591300 -390.2212 -390.2212 0.092234177 -0.10519607 0.21335252 0.16854608 -390.2212 0 1591400 -390.2212 -390.2212 0.03316013 0.043808726 0.016696995 0.038974668 -390.2212 0 1591500 -390.2212 -390.2212 0.013270627 0.005704274 0.0075894721 0.026518136 -390.2212 0 1591600 -390.2212 -390.2212 0.00015936451 0.00032290289 0.0002540931 -9.8902453e-05 -390.2212 0 1591700 -390.2212 -390.2212 4.8723549e-05 2.9433791e-05 3.4463158e-05 8.2273697e-05 -390.2212 0 1591800 -390.2212 -390.2212 6.762571e-08 1.4699367e-07 -1.5787527e-08 7.1670983e-08 -390.2212 0 1591900 -390.2212 -390.2212 -4.7389356e-08 -4.3201744e-08 -5.9371972e-08 -3.9594353e-08 -390.2212 0 1592000 -390.2212 -390.2212 9.4099249e-09 -1.6665943e-09 2.5677961e-08 4.2184077e-09 -390.2212 0 1592059 -390.2212 -390.2212 2.3745078e-09 3.5391416e-09 4.466598e-09 -8.8221619e-10 -390.2212 0 Loop time of 1.09921 on 1 procs for 974 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.221113269 -390.221195204 -390.221195204 Force two-norm initial, final = 0.0694135 7.29428e-12 Force max component initial, final = 0.0468787 5.32507e-12 Final line search alpha, max atom move = 1 5.32507e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96118 | 0.96118 | 0.96118 | 0.0 | 87.44 Neigh | 0.021527 | 0.021527 | 0.021527 | 0.0 | 1.96 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 2.21 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.09 Other | | 0.09094 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1592059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592059 -390.24161 -390.24161 -11.80716 14.378204 -26.124742 -23.674943 -390.24161 0 1592100 -390.2418 -390.2418 -0.84875937 -0.12498631 -0.2334966 -2.1877952 -390.2418 0 1592200 -390.2418 -390.2418 -0.077441831 -0.081701241 -0.051642847 -0.098981406 -390.2418 0 1592300 -390.2418 -390.2418 0.010651736 0.011747595 -0.041253927 0.06146154 -390.2418 0 1592400 -390.2418 -390.2418 0.013162596 0.01526932 0.017529253 0.0066892162 -390.2418 0 1592500 -390.2418 -390.2418 -6.523261e-05 0.00018869521 -0.00026736182 -0.00011703122 -390.2418 0 1592600 -390.2418 -390.2418 -0.00032993622 -0.00037361989 -0.00026435854 -0.00035183024 -390.2418 0 1592700 -390.2418 -390.2418 -4.9014295e-05 -0.00016653918 -2.1069712e-05 4.0566009e-05 -390.2418 0 1592800 -390.2418 -390.2418 1.4803664e-05 3.0231793e-06 1.2559948e-05 2.8827864e-05 -390.2418 0 1592900 -390.2418 -390.2418 -9.9201166e-10 -1.007368e-08 1.8907474e-08 -1.180983e-08 -390.2418 0 1592934 -390.2418 -390.2418 -1.2334257e-08 -1.5794139e-08 -7.8269285e-09 -1.3381703e-08 -390.2418 0 Loop time of 1.0891 on 1 procs for 875 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241608183 -390.24179702 -390.24179702 Force two-norm initial, final = 0.0667552 2.70951e-11 Force max component initial, final = 0.0311443 1.88279e-11 Final line search alpha, max atom move = 1 1.88279e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95452 | 0.95452 | 0.95452 | 0.0 | 87.64 Neigh | 0.0059731 | 0.0059731 | 0.0059731 | 0.0 | 0.55 Comm | 0.043807 | 0.043807 | 0.043807 | 0.0 | 4.02 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.08 Other | | 0.08368 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1592934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592934 -390.26467 -390.26467 -23.917568 18.173883 -16.97244 -72.954146 -390.26467 0 1593000 -390.26497 -390.26497 2.5181896 1.2469099 3.3658736 2.9417853 -390.26497 0 1593100 -390.26498 -390.26498 1.223762 1.1369387 2.564535 -0.030187719 -390.26498 0 1593200 -390.26498 -390.26498 0.5319978 0.42739499 0.41334246 0.75525596 -390.26498 0 1593300 -390.26498 -390.26498 0.1473741 -0.079095614 0.24870237 0.27251555 -390.26498 0 1593400 -390.26498 -390.26498 0.11615885 0.1888431 -0.0082563492 0.16788979 -390.26498 0 1593500 -390.26498 -390.26498 0.18632729 0.31123148 0.10318155 0.14456882 -390.26498 0 1593600 -390.26498 -390.26498 0.045143721 0.078281332 -0.11323606 0.17038589 -390.26498 0 1593700 -390.26498 -390.26498 0.038177419 0.011303661 0.038484245 0.064744352 -390.26498 0 1593800 -390.26498 -390.26498 0.002121806 -0.00084613313 0.00083566778 0.0063758833 -390.26498 0 1593900 -390.26498 -390.26498 -2.660172e-05 0.0002220481 7.6760994e-07 -0.00030262087 -390.26498 0 1593964 -390.26498 -390.26498 -2.540101e-06 -9.6964357e-07 -7.3674135e-07 -5.9139181e-06 -390.26498 0 Loop time of 1.05795 on 1 procs for 1030 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.264672784 -390.264976382 -390.264976382 Force two-norm initial, final = 0.109008 9.02791e-09 Force max component initial, final = 0.0869681 7.04996e-09 Final line search alpha, max atom move = 1 7.04996e-09 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92137 | 0.92137 | 0.92137 | 0.0 | 87.09 Neigh | 0.010666 | 0.010666 | 0.010666 | 0.0 | 1.01 Comm | 0.026326 | 0.026326 | 0.026326 | 0.0 | 2.49 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.11 Other | | 0.09821 | | | 9.28 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1593964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593964 -390.28604 -390.28604 -42.162173 9.1101536 -3.8896031 -131.70707 -390.28604 0 1594000 -390.28652 -390.28652 -1.7047187 -1.3387101 -1.4552222 -2.3202237 -390.28652 0 1594100 -390.28654 -390.28654 0.28923639 0.10714598 0.53433826 0.22622494 -390.28654 0 1594200 -390.28654 -390.28654 0.20994028 0.21939152 0.22378732 0.18664199 -390.28654 0 1594300 -390.28654 -390.28654 -0.057856067 -0.20451284 -0.0071822738 0.038126908 -390.28654 0 1594400 -390.28654 -390.28654 -0.010686834 -0.008067427 -0.022290863 -0.0017022115 -390.28654 0 1594500 -390.28654 -390.28654 -0.0014679103 -0.0015337817 -0.0030418496 0.00017190021 -390.28654 0 1594600 -390.28654 -390.28654 -0.00022052274 0.00024979384 0.00020036254 -0.0011117246 -390.28654 0 1594700 -390.28654 -390.28654 -0.0002273746 -0.00021938725 -0.0002353975 -0.00022733905 -390.28654 0 1594800 -390.28654 -390.28654 2.3636292e-07 1.0356817e-07 1.8968513e-07 4.1583546e-07 -390.28654 0 1594900 -390.28654 -390.28654 -5.9825376e-09 -8.4260018e-09 -1.1403473e-08 1.8818621e-09 -390.28654 0 1594905 -390.28654 -390.28654 4.7875812e-10 4.1713072e-09 -1.8657395e-09 -8.6929327e-10 -390.28654 0 Loop time of 1.06313 on 1 procs for 941 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286036795 -390.286544362 -390.286544362 Force two-norm initial, final = 0.172455 5.75433e-12 Force max component initial, final = 0.156998 4.97168e-12 Final line search alpha, max atom move = 1 4.97168e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9282 | 0.9282 | 0.9282 | 0.0 | 87.31 Neigh | 0.017867 | 0.017867 | 0.017867 | 0.0 | 1.68 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.44 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.09 Other | | 0.08995 | | | 8.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 41 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 : 1594905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594905 -390.3039 -390.3039 -95.19226 -43.286036 2.8819173 -245.17266 -390.3039 0 1595000 -390.30518 -390.30518 -2.7552851 -4.1318024 -0.79836818 -3.3356847 -390.30518 0 1595100 -390.30518 -390.30518 -1.101539 -0.8044657 -2.4093209 -0.090830542 -390.30518 0 1595200 -390.30519 -390.30519 -1.9755027 -2.8584693 -2.6967411 -0.37129758 -390.30519 0 1595300 -390.30519 -390.30519 -1.3439748 -1.3738847 -0.33530788 -2.3227317 -390.30519 0 1595400 -390.30519 -390.30519 -0.18187458 0.05982523 -0.76389652 0.15844754 -390.30519 0 1595500 -390.30519 -390.30519 0.40165032 0.33119199 0.60108774 0.27267124 -390.30519 0 1595600 -390.30519 -390.30519 0.0014540598 -0.10449182 0.2223155 -0.1134615 -390.30519 0 1595700 -390.30519 -390.30519 0.0070740293 0.0040457241 0.010846303 0.0063300604 -390.30519 0 1595800 -390.30519 -390.30519 0.00099931797 0.0013559614 0.00059999675 0.0010419958 -390.30519 0 1595900 -390.30519 -390.30519 1.1066758e-05 2.1880537e-05 8.5179263e-06 2.801811e-06 -390.30519 0 1596000 -390.30519 -390.30519 -1.4436077e-07 -2.8391867e-07 1.9618334e-07 -3.4534698e-07 -390.30519 0 1596033 -390.30519 -390.30519 -5.4480951e-08 -4.1767129e-08 -8.6794702e-08 -3.4881021e-08 -390.30519 0 Loop time of 1.67064 on 1 procs for 1128 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303897355 -390.30518779 -390.30518779 Force two-norm initial, final = 0.312902 1.38986e-10 Force max component initial, final = 0.292223 1.03423e-10 Final line search alpha, max atom move = 1 1.03423e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 86.89 Neigh | 0.018907 | 0.018907 | 0.018907 | 0.0 | 1.13 Comm | 0.070082 | 0.070082 | 0.070082 | 0.0 | 4.19 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.07 Other | | 0.1286 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 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 : 1596033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596033 -390.3226 -390.3226 -234.63208 -171.42727 -23.713588 -508.75539 -390.3226 0 1596100 -390.32854 -390.32854 17.845497 22.695706 15.485831 15.354955 -390.32854 0 1596200 -390.32874 -390.32874 -0.6790177 -0.25601334 -4.6043967 2.8233569 -390.32874 0 1596300 -390.32875 -390.32875 0.74846603 0.51073723 0.78365882 0.95100205 -390.32875 0 1596400 -390.32875 -390.32875 -0.13449421 -0.025241058 -0.13177035 -0.24647122 -390.32875 0 1596500 -390.32875 -390.32875 0.12556421 0.22677355 -0.018225073 0.16814416 -390.32875 0 1596600 -390.32875 -390.32875 0.021062961 0.095610241 -0.013333916 -0.019087443 -390.32875 0 1596700 -390.32875 -390.32875 0.022410944 -0.023454849 0.043979243 0.046708437 -390.32875 0 1596800 -390.32875 -390.32875 -0.0043155974 -0.0068951391 -0.0015982444 -0.0044534088 -390.32875 0 1596802 -390.32875 -390.32875 -0.0017065752 -0.0040390192 0.0037036445 -0.0047843508 -390.32875 0 Loop time of 1.5536 on 1 procs for 769 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322602524 -390.328747855 -390.328747855 Force two-norm initial, final = 0.664446 1.42339e-05 Force max component initial, final = 0.606259 5.70138e-06 Final line search alpha, max atom move = 1 5.70138e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 86.86 Neigh | 0.048244 | 0.048244 | 0.048244 | 0.0 | 3.11 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 1.44 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1325 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 88 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 : 1596802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596802 -390.36351 -390.36351 -353.81668 -223.85298 -85.014974 -752.58208 -390.36351 0 1596900 -390.37425 -390.37425 -8.6679898 -10.806658 -26.447355 11.250044 -390.37425 0 1597000 -390.37439 -390.37439 1.0304041 0.9563882 1.1393821 0.99544203 -390.37439 0 1597100 -390.3744 -390.3744 0.68434873 0.60472673 1.149281 0.29903848 -390.3744 0 1597200 -390.3744 -390.3744 0.028911874 0.070239887 -0.033759697 0.050255432 -390.3744 0 1597300 -390.3744 -390.3744 -0.017212997 0.025222249 -0.042717502 -0.034143738 -390.3744 0 1597400 -390.3744 -390.3744 -0.079947932 -0.14299657 -0.023124207 -0.07372302 -390.3744 0 1597500 -390.3744 -390.3744 -0.016520849 -0.034970056 -0.012337641 -0.0022548495 -390.3744 0 1597509 -390.3744 -390.3744 0.048288018 0.04082668 0.09217313 0.011864244 -390.3744 0 Loop time of 1.03201 on 1 procs for 707 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363505702 -390.374396909 -390.374396909 Force two-norm initial, final = 0.973891 0.000121882 Force max component initial, final = 0.896224 0.000109666 Final line search alpha, max atom move = 1 0.000109666 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84455 | 0.84455 | 0.84455 | 0.0 | 81.84 Neigh | 0.060995 | 0.060995 | 0.060995 | 0.0 | 5.91 Comm | 0.049492 | 0.049492 | 0.049492 | 0.0 | 4.80 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.07 Other | | 0.07607 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1597509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597509 -390.42476 -390.42476 -262.42358 -64.775566 -109.8875 -612.60768 -390.42476 0 1597600 -390.43006 -390.43006 -3.2188304 2.5491582 -4.1931097 -8.0125398 -390.43006 0 1597700 -390.43013 -390.43013 -0.040997025 -0.054124927 0.13512701 -0.20399316 -390.43013 0 1597800 -390.43013 -390.43013 0.55950487 0.91411449 0.027604373 0.73679574 -390.43013 0 1597900 -390.43013 -390.43013 0.38354442 0.42577611 -0.097574048 0.8224312 -390.43013 0 1598000 -390.43013 -390.43013 0.31550141 0.61145759 -0.22893364 0.56398028 -390.43013 0 1598100 -390.43013 -390.43013 0.10099232 -0.097305935 0.32328361 0.076999294 -390.43013 0 1598200 -390.43013 -390.43013 -0.084735371 -0.13666652 -0.11365834 -0.0038812489 -390.43013 0 1598300 -390.43013 -390.43013 -0.0077140382 -0.054336754 0.084796766 -0.053602126 -390.43013 0 1598400 -390.43013 -390.43013 -0.00043580218 0.0022490386 -0.0018342931 -0.001722152 -390.43013 0 1598500 -390.43013 -390.43013 -0.00012497315 -0.00018235927 -5.6408628e-05 -0.00013615155 -390.43013 0 1598600 -390.43013 -390.43013 1.0129121e-05 8.873941e-06 9.8509663e-06 1.1662456e-05 -390.43013 0 1598668 -390.43013 -390.43013 -6.2274961e-09 -3.2589034e-08 1.1693023e-08 2.2135229e-09 -390.43013 0 Loop time of 1.15604 on 1 procs for 1159 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424762544 -390.43013164 -390.43013164 Force two-norm initial, final = 0.772798 4.39332e-11 Force max component initial, final = 0.728951 3.87547e-11 Final line search alpha, max atom move = 1 3.87547e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99386 | 0.99386 | 0.99386 | 0.0 | 85.97 Neigh | 0.037739 | 0.037739 | 0.037739 | 0.0 | 3.26 Comm | 0.031006 | 0.031006 | 0.031006 | 0.0 | 2.68 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.10 Other | | 0.09205 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 89 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 : 1598668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598668 -390.47663 -390.47663 -183.23917 -15.682418 -98.043689 -435.99139 -390.47663 0 1598700 -390.47893 -390.47893 15.595824 17.822228 -8.6996746 37.664919 -390.47893 0 1598800 -390.47909 -390.47909 0.39027203 1.6790402 0.23218096 -0.74040509 -390.47909 0 1598900 -390.47909 -390.47909 -0.46206982 -0.6041451 -0.66094061 -0.12112375 -390.47909 0 1599000 -390.47909 -390.47909 -0.44765823 0.032539917 -0.95773155 -0.41778306 -390.47909 0 1599100 -390.47909 -390.47909 0.10063072 0.022667886 0.19478925 0.084435022 -390.47909 0 1599200 -390.47909 -390.47909 0.019140831 0.050282017 -0.0068709762 0.014011453 -390.47909 0 1599300 -390.47909 -390.47909 0.013061708 0.033998604 0.0042608341 0.00092568637 -390.47909 0 1599400 -390.47909 -390.47909 -0.0075243748 -0.016152999 -0.0019541451 -0.0044659807 -390.47909 0 1599500 -390.47909 -390.47909 0.0011164058 0.0015856069 0.00076015916 0.0010034514 -390.47909 0 1599592 -390.47909 -390.47909 1.4131297e-05 9.5848934e-06 -1.0285691e-05 4.309469e-05 -390.47909 0 Loop time of 0.849171 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476626628 -390.479091736 -390.479091736 Force two-norm initial, final = 0.552419 5.79965e-08 Force max component initial, final = 0.518561 5.12607e-08 Final line search alpha, max atom move = 1 5.12607e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72606 | 0.72606 | 0.72606 | 0.0 | 85.50 Neigh | 0.026357 | 0.026357 | 0.026357 | 0.0 | 3.10 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 2.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.11 Other | | 0.07185 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 68 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 : 1599592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599592 -390.51377 -390.51377 -127.40427 -39.104233 -62.154968 -280.95362 -390.51377 0 1599600 -390.51446 -390.51446 8.2997924 15.083321 12.400046 -2.5839905 -390.51446 0 1599700 -390.51474 -390.51474 1.5341969 -0.91562519 4.5382616 0.97995426 -390.51474 0 1599800 -390.51475 -390.51475 -1.7276995 -3.6603838 -1.4125882 -0.11012663 -390.51475 0 1599900 -390.51475 -390.51475 -0.5208208 0.18557175 -1.3153828 -0.43265138 -390.51475 0 1600000 -390.51475 -390.51475 0.094943605 0.022958877 0.082528789 0.17934315 -390.51475 0 1600100 -390.51475 -390.51475 0.25091562 0.19193655 0.20914806 0.35166227 -390.51475 0 1600200 -390.51475 -390.51475 0.14630128 0.22703893 0.10055866 0.11130624 -390.51475 0 1600300 -390.51475 -390.51475 0.10334727 0.47511156 -0.37680349 0.21173375 -390.51475 0 1600400 -390.51475 -390.51475 -0.011864976 -0.043938233 0.016103922 -0.0077606172 -390.51475 0 1600500 -390.51475 -390.51475 0.0001776873 0.00050656744 -0.00033614049 0.00036263495 -390.51475 0 1600600 -390.51475 -390.51475 2.9242883e-07 -2.1959015e-05 5.0640764e-05 -2.7804462e-05 -390.51475 0 1600700 -390.51475 -390.51475 -3.970825e-07 5.0924233e-07 -1.0988487e-06 -6.0164108e-07 -390.51475 0 1600800 -390.51475 -390.51475 -4.2110374e-09 -7.9150635e-09 -8.147879e-09 3.4298305e-09 -390.51475 0 1600827 -390.51475 -390.51475 -2.6171386e-09 -1.2706212e-09 -4.6662483e-09 -1.9145462e-09 -390.51475 0 Loop time of 1.20126 on 1 procs for 1235 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513766523 -390.514746226 -390.514746226 Force two-norm initial, final = 0.358427 1.3762e-11 Force max component initial, final = 0.334069 5.54756e-12 Final line search alpha, max atom move = 1 5.54756e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0437 | 1.0437 | 1.0437 | 0.0 | 86.88 Neigh | 0.023771 | 0.023771 | 0.023771 | 0.0 | 1.98 Comm | 0.032323 | 0.032323 | 0.032323 | 0.0 | 2.69 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.11 Other | | 0.09998 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 56 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 : 1600827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600827 -390.53507 -390.53507 -42.372501 -12.345422 -7.2021041 -107.56998 -390.53507 0 1600900 -390.53519 -390.53519 0.33326708 0.11023793 -0.28864738 1.1782107 -390.53519 0 1601000 -390.53519 -390.53519 0.19835314 -0.28481574 0.57566976 0.30420541 -390.53519 0 1601100 -390.53519 -390.53519 0.66581243 0.73888183 1.3461199 -0.087564416 -390.53519 0 1601200 -390.53519 -390.53519 -0.050697722 -0.0011751901 0.20285584 -0.35377382 -390.53519 0 1601300 -390.53519 -390.53519 0.0074754213 0.0037240663 0.0094563579 0.0092458397 -390.53519 0 1601400 -390.53519 -390.53519 0.00013800674 -0.00096041688 0.0013304689 4.3968157e-05 -390.53519 0 1601500 -390.53519 -390.53519 2.0349812e-05 1.6317568e-05 1.2903626e-05 3.1828241e-05 -390.53519 0 1601600 -390.53519 -390.53519 1.1511333e-07 2.543537e-07 1.2073159e-07 -2.9745296e-08 -390.53519 0 1601700 -390.53519 -390.53519 -7.210081e-09 -8.0685754e-09 -6.2617042e-09 -7.2999633e-09 -390.53519 0 1601730 -390.53519 -390.53519 1.0852846e-09 4.6251803e-09 1.9892698e-09 -3.3585963e-09 -390.53519 0 Loop time of 0.878401 on 1 procs for 903 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 = -390.535071379 -390.535192828 -390.535192828 Force two-norm initial, final = 0.133148 8.19211e-12 Force max component initial, final = 0.127883 5.49818e-12 Final line search alpha, max atom move = 1 5.49818e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7616 | 0.7616 | 0.7616 | 0.0 | 86.70 Neigh | 0.014356 | 0.014356 | 0.014356 | 0.0 | 1.63 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.73 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.11 Other | | 0.07733 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1601730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601730 -390.53974 -390.53974 49.576225 31.6494 47.390146 69.689129 -390.53974 0 1601800 -390.53984 -390.53984 2.5700591 2.1503404 1.4171018 4.1427351 -390.53984 0 1601900 -390.53984 -390.53984 -1.1028549 -0.56591239 -1.6711077 -1.0715447 -390.53984 0 1602000 -390.53984 -390.53984 -0.290037 -0.22404388 -0.1986499 -0.44741722 -390.53984 0 1602100 -390.53984 -390.53984 0.015273194 0.020025592 -0.0019694961 0.027763486 -390.53984 0 1602200 -390.53984 -390.53984 0.00099885045 0.0047740289 -0.001746001 -3.1476614e-05 -390.53984 0 1602300 -390.53984 -390.53984 -0.00012516185 -6.0066509e-05 5.2229124e-05 -0.00036764815 -390.53984 0 1602400 -390.53984 -390.53984 -0.00032566371 -0.00015566856 -0.0006737085 -0.00014761407 -390.53984 0 1602500 -390.53984 -390.53984 1.3127623e-06 1.2869573e-06 1.2256655e-06 1.425664e-06 -390.53984 0 1602600 -390.53984 -390.53984 4.0784849e-09 -5.3912752e-10 9.4011395e-09 3.3734426e-09 -390.53984 0 1602607 -390.53984 -390.53984 -8.5273822e-09 -1.2811678e-10 -1.0223431e-08 -1.5230599e-08 -390.53984 0 Loop time of 0.821842 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539738057 -390.539838499 -390.539838499 Force two-norm initial, final = 0.112574 2.43626e-11 Force max component initial, final = 0.0828444 1.81063e-11 Final line search alpha, max atom move = 1 1.81063e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71793 | 0.71793 | 0.71793 | 0.0 | 87.36 Neigh | 0.0084925 | 0.0084925 | 0.0084925 | 0.0 | 1.03 Comm | 0.022748 | 0.022748 | 0.022748 | 0.0 | 2.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.07157 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1602607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602607 -390.52721 -390.52721 127.06557 48.184228 97.537245 235.47523 -390.52721 0 1602700 -390.52805 -390.52805 3.6637144 -2.9839583 2.6982039 11.276898 -390.52805 0 1602800 -390.52806 -390.52806 -0.065158045 0.067698808 -0.077910319 -0.18526262 -390.52806 0 1602900 -390.52806 -390.52806 0.0091399568 0.026575304 0.032443825 -0.031599259 -390.52806 0 1603000 -390.52806 -390.52806 0.015179516 0.011974261 0.0068737535 0.026690533 -390.52806 0 1603089 -390.52806 -390.52806 0.00023752546 0.0004611787 0.00072723604 -0.00047583836 -390.52806 0 Loop time of 0.445552 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527214146 -390.528059486 -390.528059486 Force two-norm initial, final = 0.32401 1.29284e-06 Force max component initial, final = 0.279944 8.64646e-07 Final line search alpha, max atom move = 1 8.64646e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37934 | 0.37934 | 0.37934 | 0.0 | 85.14 Neigh | 0.014816 | 0.014816 | 0.014816 | 0.0 | 3.33 Comm | 0.01275 | 0.01275 | 0.01275 | 0.0 | 2.86 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.12 Other | | 0.03804 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 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 : 1603089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603089 -390.49788 -390.49788 174.48095 16.952327 123.06082 383.42969 -390.49788 0 1603100 -390.49966 -390.49966 -10.363838 -13.940705 -5.0894529 -12.061357 -390.49966 0 1603200 -390.49993 -390.49993 5.817192 8.0492533 2.616477 6.7858459 -390.49993 0 1603300 -390.49993 -390.49993 0.29603632 0.06070504 0.30415867 0.52324524 -390.49993 0 1603400 -390.49993 -390.49993 0.31653919 0.16228693 0.44857341 0.33875721 -390.49993 0 1603500 -390.49993 -390.49993 0.047430992 -0.15782624 0.22654535 0.073573861 -390.49993 0 1603600 -390.49993 -390.49993 0.00046377202 -0.0011660139 -0.00035806968 0.0029153997 -390.49993 0 1603669 -390.49993 -390.49993 -5.6408582e-05 -0.00011189409 -3.1052441e-05 -2.6279217e-05 -390.49993 0 Loop time of 0.545041 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497880655 -390.499930531 -390.499930531 Force two-norm initial, final = 0.503055 3.26158e-07 Force max component initial, final = 0.455912 1.33095e-07 Final line search alpha, max atom move = 1 1.33095e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46268 | 0.46268 | 0.46268 | 0.0 | 84.89 Neigh | 0.018382 | 0.018382 | 0.018382 | 0.0 | 3.37 Comm | 0.015791 | 0.015791 | 0.015791 | 0.0 | 2.90 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.11 Other | | 0.04746 | | | 8.71 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 46 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 : 1603669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603669 -390.45551 -390.45551 236.58554 37.517575 127.45133 544.78771 -390.45551 0 1603700 -390.45937 -390.45937 -36.288572 -71.630122 2.6520642 -39.887657 -390.45937 0 1603800 -390.4596 -390.4596 -10.990403 -19.106663 -8.6696091 -5.1949356 -390.4596 0 1603900 -390.4596 -390.4596 0.71677537 1.5876098 0.97240493 -0.40968865 -390.4596 0 1604000 -390.4596 -390.4596 0.38491403 0.23069156 0.21624204 0.70780848 -390.4596 0 1604100 -390.4596 -390.4596 -0.00077484935 -0.053096828 0.011560386 0.039211894 -390.4596 0 1604200 -390.4596 -390.4596 0.029298611 0.018483395 0.04168821 0.027724228 -390.4596 0 1604300 -390.4596 -390.4596 0.0012926677 0.00036625306 0.00071367539 0.0027980746 -390.4596 0 1604400 -390.4596 -390.4596 0.003756637 0.00018257007 0.0026033416 0.0084839993 -390.4596 0 1604500 -390.4596 -390.4596 6.3874425e-06 3.570655e-06 -7.9267269e-06 2.3518399e-05 -390.4596 0 1604600 -390.4596 -390.4596 -5.9117354e-06 -6.3128926e-06 -5.7634349e-06 -5.6588787e-06 -390.4596 0 1604700 -390.4596 -390.4596 -1.1626946e-08 -9.9424387e-09 -1.0917233e-08 -1.4021166e-08 -390.4596 0 1604763 -390.4596 -390.4596 -1.6564947e-09 1.3597601e-09 -7.3497651e-09 1.0205209e-09 -390.4596 0 Loop time of 1.10597 on 1 procs for 1094 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455513748 -390.459602584 -390.459602584 Force two-norm initial, final = 0.698469 1.6888e-11 Force max component initial, final = 0.647911 8.74316e-12 Final line search alpha, max atom move = 1 8.74316e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95677 | 0.95677 | 0.95677 | 0.0 | 86.51 Neigh | 0.024133 | 0.024133 | 0.024133 | 0.0 | 2.18 Comm | 0.029974 | 0.029974 | 0.029974 | 0.0 | 2.71 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.11 Other | | 0.09366 | | | 8.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 62 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 : 1604763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604763 -390.41255 -390.41255 331.03938 154.30744 121.46246 717.34823 -390.41255 0 1604800 -390.41974 -390.41974 -49.007498 -29.4302 -72.378512 -45.213781 -390.41974 0 1604900 -390.42012 -390.42012 -19.911273 -15.525433 -30.638655 -13.569731 -390.42012 0 1605000 -390.42015 -390.42015 0.051370209 -0.017022433 -0.022627043 0.1937601 -390.42015 0 1605100 -390.42015 -390.42015 0.54505861 0.83147058 0.27498271 0.52872256 -390.42015 0 1605200 -390.42015 -390.42015 0.12035087 0.058522973 0.045439526 0.25709012 -390.42015 0 1605300 -390.42015 -390.42015 0.020974717 -0.014242736 0.019999848 0.05716704 -390.42015 0 1605400 -390.42015 -390.42015 0.0026154697 0.0042419545 0.0030052939 0.00059916067 -390.42015 0 1605495 -390.42015 -390.42015 -8.2179385e-05 0.00044628897 -0.00059736105 -9.5466071e-05 -390.42015 0 Loop time of 0.807527 on 1 procs for 732 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.412549967 -390.420148029 -390.420148029 Force two-norm initial, final = 0.923376 2.90878e-06 Force max component initial, final = 0.853405 7.40847e-07 Final line search alpha, max atom move = 1 7.40847e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67741 | 0.67741 | 0.67741 | 0.0 | 83.89 Neigh | 0.04213 | 0.04213 | 0.04213 | 0.0 | 5.22 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 2.76 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.06475 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605495 -390.45112 -390.45112 -45.150158 -28.94011 75.723949 -182.23431 -390.45112 0 1605500 -390.45141 -390.45141 -108.38225 -20.847519 -148.1796 -156.11963 -390.45141 0 1605600 -390.45158 -390.45158 1.0871007 1.0608631 1.1111243 1.0893146 -390.45158 0 1605700 -390.45158 -390.45158 0.038693591 0.038530884 0.0091669893 0.068382898 -390.45158 0 1605800 -390.45158 -390.45158 0.083157438 0.10405102 0.13628214 0.0091391596 -390.45158 0 1605900 -390.45158 -390.45158 0.081567685 0.085456411 0.050578567 0.10866808 -390.45158 0 1606000 -390.45158 -390.45158 0.015435142 -0.020574073 0.020755766 0.046123732 -390.45158 0 1606100 -390.45158 -390.45158 0.0087518998 0.012772112 -0.0062151099 0.019698697 -390.45158 0 1606200 -390.45158 -390.45158 0.012212154 0.0072313106 0.016914308 0.012490843 -390.45158 0 1606300 -390.45158 -390.45158 0.00010114516 0.00060454146 -0.00016960011 -0.00013150586 -390.45158 0 1606400 -390.45158 -390.45158 6.2445057e-07 1.3676187e-06 -5.5382345e-06 6.0439675e-06 -390.45158 0 1606500 -390.45158 -390.45158 2.78838e-08 -7.5929448e-09 3.3291959e-08 5.7952386e-08 -390.45158 0 1606600 -390.45158 -390.45158 -2.839764e-09 -2.1735214e-10 -5.3284558e-10 -7.7690942e-09 -390.45158 0 1606647 -390.45158 -390.45158 1.0690611e-09 6.9661652e-10 1.2727191e-09 1.2378477e-09 -390.45158 0 Loop time of 1.10048 on 1 procs for 1152 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 = -390.451124819 -390.451583315 -390.451583315 Force two-norm initial, final = 0.243753 2.5475e-12 Force max component initial, final = 0.216909 1.51453e-12 Final line search alpha, max atom move = 1 1.51453e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94568 | 0.94568 | 0.94568 | 0.0 | 85.93 Neigh | 0.022402 | 0.022402 | 0.022402 | 0.0 | 2.04 Comm | 0.031647 | 0.031647 | 0.031647 | 0.0 | 2.88 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.11 Other | | 0.09929 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1606647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606647 -390.41524 -390.41524 327.90386 189.87528 86.091416 707.74488 -390.41524 0 1606700 -390.42262 -390.42262 34.624274 13.272484 36.330394 54.269945 -390.42262 0 1606800 -390.42293 -390.42293 -7.0464346 -11.207829 -10.457819 0.52634421 -390.42293 0 1606900 -390.42294 -390.42294 0.31046568 0.168473 0.44484079 0.31808326 -390.42294 0 1607000 -390.42294 -390.42294 1.4857434 0.95716683 2.3178253 1.1822382 -390.42294 0 1607100 -390.42294 -390.42294 0.064225101 0.035928893 0.13032088 0.02642553 -390.42294 0 1607200 -390.42294 -390.42294 -0.062805865 -0.56158722 0.15521514 0.21795448 -390.42294 0 1607300 -390.42294 -390.42294 0.021512251 0.016630682 0.024851773 0.023054299 -390.42294 0 1607400 -390.42294 -390.42294 0.00052970871 0.00056939767 0.00048932987 0.00053039859 -390.42294 0 1607500 -390.42294 -390.42294 -5.7778885e-07 -2.4384488e-07 -9.219474e-07 -5.6757427e-07 -390.42294 0 1607600 -390.42294 -390.42294 -7.0682929e-09 -4.9260993e-09 -5.4070467e-09 -1.0871733e-08 -390.42294 0 1607680 -390.42294 -390.42294 5.5088393e-10 1.9323584e-09 1.9895391e-09 -2.2692457e-09 -390.42294 0 Loop time of 1.15822 on 1 procs for 1033 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.415236735 -390.422941908 -390.422941908 Force two-norm initial, final = 0.91394 4.41723e-12 Force max component initial, final = 0.842335 2.7007e-12 Final line search alpha, max atom move = 1 2.7007e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 79.73 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 9.58 Comm | 0.029841 | 0.029841 | 0.029841 | 0.0 | 2.58 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.10 Other | | 0.0926 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 80 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 : 1607680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607680 -390.39821 -390.39821 170.93483 73.885858 33.123102 405.79553 -390.39821 0 1607700 -390.40008 -390.40008 -19.654236 -8.8581829 -7.9323008 -42.172223 -390.40008 0 1607800 -390.4003 -390.4003 -1.5739198 -0.63792103 -5.3915352 1.3076969 -390.4003 0 1607900 -390.40031 -390.40031 0.29266565 0.33948417 1.2464829 -0.70797014 -390.40031 0 1608000 -390.40031 -390.40031 0.013688554 -0.00032101428 0.018083021 0.023303655 -390.40031 0 1608100 -390.40031 -390.40031 0.1123487 0.10310619 0.15064563 0.083294291 -390.40031 0 1608189 -390.40031 -390.40031 -0.0022582575 -0.0018205178 -0.0032832131 -0.0016710417 -390.40031 0 Loop time of 0.570217 on 1 procs for 509 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398207409 -390.40030532 -390.40030532 Force two-norm initial, final = 0.513112 5.46907e-06 Force max component initial, final = 0.483219 3.91078e-06 Final line search alpha, max atom move = 1 3.91078e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46918 | 0.46918 | 0.46918 | 0.0 | 82.28 Neigh | 0.03354 | 0.03354 | 0.03354 | 0.0 | 5.88 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.95 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.11 Other | | 0.04997 | | | 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: 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 = 68 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 : 1608189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608189 -390.37159 -390.37159 57.8995 -32.220332 11.827041 194.09179 -390.37159 0 1608200 -390.37197 -390.37197 -16.054078 -34.499506 -28.458041 14.795314 -390.37197 0 1608300 -390.37203 -390.37203 1.0263295 1.1548984 1.6556092 0.26848082 -390.37203 0 1608400 -390.37203 -390.37203 -0.10174433 -0.16844378 -0.12222887 -0.014560327 -390.37203 0 1608500 -390.37203 -390.37203 -0.087781302 -0.014318714 -0.094822761 -0.15420243 -390.37203 0 1608600 -390.37203 -390.37203 -0.00068443177 -0.001622895 0.014547644 -0.014978045 -390.37203 0 1608700 -390.37203 -390.37203 5.7132728e-05 -2.3905504e-06 0.00042157274 -0.00024778401 -390.37203 0 1608800 -390.37203 -390.37203 1.1381355e-06 1.5731235e-06 2.5566752e-06 -7.1539209e-07 -390.37203 0 1608900 -390.37203 -390.37203 -1.5543604e-07 7.9715011e-08 -2.0031872e-07 -3.457044e-07 -390.37203 0 1609000 -390.37203 -390.37203 1.6817826e-08 1.327588e-08 4.0230783e-08 -3.0531842e-09 -390.37203 0 1609035 -390.37203 -390.37203 -2.0973459e-08 2.5751242e-10 -3.1791727e-08 -3.1386161e-08 -390.37203 0 Loop time of 0.888706 on 1 procs for 846 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.371593863 -390.372032165 -390.372032165 Force two-norm initial, final = 0.243792 5.40708e-11 Force max component initial, final = 0.231175 3.7869e-11 Final line search alpha, max atom move = 1 3.7869e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76578 | 0.76578 | 0.76578 | 0.0 | 86.17 Neigh | 0.015591 | 0.015591 | 0.015591 | 0.0 | 1.75 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.81 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.11 Other | | 0.08118 | | | 9.13 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: 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 = 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 : 1609035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609035 -390.33782 -390.33782 32.422758 -60.826501 23.201432 134.89334 -390.33782 0 1609100 -390.338 -390.338 -0.44584889 -0.64251642 -1.3192718 0.62424152 -390.338 0 1609200 -390.338 -390.338 -0.024570748 0.10083185 -0.4193478 0.24480371 -390.338 0 1609300 -390.338 -390.338 0.027309089 0.049463387 0.017368307 0.015095572 -390.338 0 1609400 -390.338 -390.338 -0.0027290428 0.011036851 -0.0058310974 -0.013392882 -390.338 0 1609470 -390.338 -390.338 0.00080780481 0.0026448554 0.0011410933 -0.0013625343 -390.338 0 Loop time of 0.464502 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.337820671 -390.338004243 -390.338004243 Force two-norm initial, final = 0.182874 1.29612e-05 Force max component initial, final = 0.160677 3.15082e-06 Final line search alpha, max atom move = 1 3.15082e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 85.14 Neigh | 0.013834 | 0.013834 | 0.013834 | 0.0 | 2.98 Comm | 0.0132 | 0.0132 | 0.0132 | 0.0 | 2.84 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.10 Other | | 0.04145 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1609470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609470 -390.30281 -390.30281 46.923947 -42.192097 39.790382 143.17356 -390.30281 0 1609500 -390.30295 -390.30295 -3.7764736 -9.461925 -0.0026706996 -1.8648252 -390.30295 0 1609600 -390.30296 -390.30296 0.88037167 1.2809271 0.019607003 1.340581 -390.30296 0 1609700 -390.30297 -390.30297 0.21347903 0.32987328 0.0788763 0.23168752 -390.30297 0 1609800 -390.30297 -390.30297 0.0053920982 0.0046119581 0.0063708441 0.0051934924 -390.30297 0 1609900 -390.30297 -390.30297 1.6653795e-05 3.4055265e-05 -4.4386387e-05 6.0292505e-05 -390.30297 0 1610000 -390.30297 -390.30297 -9.829871e-08 3.0745978e-07 1.9213496e-07 -7.9449087e-07 -390.30297 0 1610100 -390.30297 -390.30297 -6.7083168e-09 9.5350935e-10 2.3012341e-08 -4.4090801e-08 -390.30297 0 1610199 -390.30297 -390.30297 2.5596234e-10 4.080182e-10 4.0056316e-10 -4.0694352e-11 -390.30297 0 Loop time of 0.796956 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.302809444 -390.302965545 -390.302965545 Force two-norm initial, final = 0.186927 2.46857e-12 Force max component initial, final = 0.170547 7.12855e-13 Final line search alpha, max atom move = 1 7.12855e-13 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68765 | 0.68765 | 0.68765 | 0.0 | 86.28 Neigh | 0.011107 | 0.011107 | 0.011107 | 0.0 | 1.39 Comm | 0.022349 | 0.022349 | 0.022349 | 0.0 | 2.80 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.12 Other | | 0.07475 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1610199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610199 -390.27277 -390.27277 67.615248 -6.2686672 39.64025 169.47416 -390.27277 0 1610200 -390.27278 -390.27278 -49.390166 -86.324684 -62.524979 0.67916593 -390.27278 0 1610300 -390.27294 -390.27294 3.8908687 5.446228 10.082966 -3.8565881 -390.27294 0 1610400 -390.27294 -390.27294 -0.56875413 -0.79564097 0.12931826 -1.0399397 -390.27294 0 1610500 -390.27294 -390.27294 0.37831048 0.32471016 0.47020705 0.34001424 -390.27294 0 1610600 -390.27294 -390.27294 0.036436703 -0.015341663 -0.0064564599 0.13110823 -390.27294 0 1610700 -390.27294 -390.27294 0.0010645893 0.00096314882 0.00091736215 0.0013132569 -390.27294 0 1610800 -390.27294 -390.27294 1.9479877e-06 -0.00013869195 -2.711649e-05 0.0001716524 -390.27294 0 1610900 -390.27294 -390.27294 -1.2805164e-05 -1.7505595e-05 -1.2080634e-05 -8.8292632e-06 -390.27294 0 1611000 -390.27294 -390.27294 4.5241635e-09 1.6732646e-08 3.3967991e-09 -6.5569545e-09 -390.27294 0 1611015 -390.27294 -390.27294 6.517561e-09 3.0746502e-09 8.0205788e-09 8.4574538e-09 -390.27294 0 Loop time of 0.893784 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.272767557 -390.27294022 -390.27294022 Force two-norm initial, final = 0.20959 1.52231e-11 Force max component initial, final = 0.201888 1.00747e-11 Final line search alpha, max atom move = 1 1.00747e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76649 | 0.76649 | 0.76649 | 0.0 | 85.76 Neigh | 0.016765 | 0.016765 | 0.016765 | 0.0 | 1.88 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 2.89 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.11 Other | | 0.08353 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1611015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611015 -390.25286 -390.25286 86.847618 38.708461 29.335362 192.49903 -390.25286 0 1611100 -390.25305 -390.25305 -1.8334488 -2.1557552 -1.5221556 -1.8224356 -390.25305 0 1611200 -390.25305 -390.25305 -0.28433544 -0.57260549 -0.072959456 -0.20744136 -390.25305 0 1611300 -390.25305 -390.25305 -0.54865418 -0.22329583 -0.49673836 -0.92592836 -390.25305 0 1611400 -390.25305 -390.25305 -0.10419293 0.11290191 -0.41848399 -0.0069966942 -390.25305 0 1611500 -390.25305 -390.25305 0.036843318 0.020360496 0.028651099 0.061518361 -390.25305 0 1611600 -390.25305 -390.25305 0.0068074888 0.0070213702 0.0083845845 0.0050165117 -390.25305 0 1611700 -390.25305 -390.25305 0.0021960109 0.0032292472 0.0019051 0.0014536856 -390.25305 0 1611800 -390.25305 -390.25305 -1.0852231e-05 -6.7990374e-05 -2.104525e-05 5.6478933e-05 -390.25305 0 1611900 -390.25305 -390.25305 -5.8611065e-08 -1.0680993e-06 7.2229973e-07 1.699664e-07 -390.25305 0 1612000 -390.25305 -390.25305 -1.4007364e-10 -1.9545749e-09 -2.0777555e-09 3.6121095e-09 -390.25305 0 1612077 -390.25305 -390.25305 -4.9117653e-09 -3.3437885e-09 -9.9617914e-09 -1.4297158e-09 -390.25305 0 Loop time of 1.1058 on 1 procs for 1062 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 = -390.252861177 -390.253052684 -390.253052684 Force two-norm initial, final = 0.23802 1.2701e-11 Force max component initial, final = 0.229338 1.18703e-11 Final line search alpha, max atom move = 1 1.18703e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9571 | 0.9571 | 0.9571 | 0.0 | 86.55 Neigh | 0.013258 | 0.013258 | 0.013258 | 0.0 | 1.20 Comm | 0.030865 | 0.030865 | 0.030865 | 0.0 | 2.79 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.12 Other | | 0.1031 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1612077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612077 -390.24603 -390.24603 96.208985 77.407262 17.100609 194.11909 -390.24603 0 1612100 -390.24617 -390.24617 -18.091861 -24.837189 -9.2203485 -20.218046 -390.24617 0 1612200 -390.24621 -390.24621 0.61814449 1.5832716 -4.8056088 5.0767706 -390.24621 0 1612300 -390.24621 -390.24621 -0.016255533 -0.01940988 -0.0059205257 -0.023436191 -390.24621 0 1612400 -390.24621 -390.24621 0.091462705 0.0867348 0.049187553 0.13846576 -390.24621 0 1612500 -390.24621 -390.24621 0.068938169 0.05504538 0.046326638 0.10544249 -390.24621 0 1612600 -390.24621 -390.24621 -0.005366692 0.00011750599 -0.0092137945 -0.0070037876 -390.24621 0 1612700 -390.24621 -390.24621 -4.2539905e-06 -0.00033448406 0.00013868168 0.00018304041 -390.24621 0 1612800 -390.24621 -390.24621 2.358283e-05 2.3530336e-05 3.1696377e-05 1.5521777e-05 -390.24621 0 1612822 -390.24621 -390.24621 8.8174883e-07 5.9189434e-06 -4.0239134e-06 7.5021656e-07 -390.24621 0 Loop time of 0.762224 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.246033511 -390.246208451 -390.246208451 Force two-norm initial, final = 0.250838 9.73887e-08 Force max component initial, final = 0.231296 1.89348e-08 Final line search alpha, max atom move = 1 1.89348e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65576 | 0.65576 | 0.65576 | 0.0 | 86.03 Neigh | 0.017845 | 0.017845 | 0.017845 | 0.0 | 2.34 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 2.76 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.11 Other | | 0.06657 | | | 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: 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 = 38 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 : 1612822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612822 -390.25198 -390.25198 83.370446 85.456544 7.0617575 157.59304 -390.25198 0 1612900 -390.25208 -390.25208 -9.7796877 -0.50446657 -23.710153 -5.1244432 -390.25208 0 1613000 -390.25208 -390.25208 0.50221549 0.60944615 0.30867201 0.58852831 -390.25208 0 1613100 -390.25208 -390.25208 0.32761168 0.10512777 0.54317242 0.33453484 -390.25208 0 1613200 -390.25208 -390.25208 -1.1145363 -0.85569953 -1.5821627 -0.90574658 -390.25208 0 1613300 -390.25208 -390.25208 -0.11438162 -0.051847198 -0.18327435 -0.10802332 -390.25208 0 1613400 -390.25208 -390.25208 -0.060117929 -0.029380082 -0.11222112 -0.038752586 -390.25208 0 1613500 -390.25208 -390.25208 -0.047421697 0.023364333 -0.068949222 -0.096680203 -390.25208 0 1613600 -390.25208 -390.25208 -0.0060636028 -0.007182666 -0.005907445 -0.0051006974 -390.25208 0 1613700 -390.25208 -390.25208 -9.0434682e-06 0.00031720714 -1.6292929e-05 -0.00032804462 -390.25208 0 1613800 -390.25208 -390.25208 -2.2295087e-07 -1.9798085e-07 -1.3830887e-07 -3.3256289e-07 -390.25208 0 1613900 -390.25208 -390.25208 -5.8797073e-08 -3.9814509e-08 -5.8262762e-08 -7.8313947e-08 -390.25208 0 1614000 -390.25208 -390.25208 2.5811736e-10 -3.0080239e-10 1.4946448e-09 -4.1949038e-10 -390.25208 0 1614100 -390.25208 -390.25208 7.2291655e-10 3.5996735e-09 6.5853658e-10 -2.0894604e-09 -390.25208 0 1614148 -390.25208 -390.25208 -1.9439133e-09 -1.2968885e-09 -2.0026823e-09 -2.532169e-09 -390.25208 0 Loop time of 1.35074 on 1 procs for 1326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.25197663 -390.252081867 -390.252081867 Force two-norm initial, final = 0.214552 4.22393e-12 Force max component initial, final = 0.1878 3.01751e-12 Final line search alpha, max atom move = 1 3.01751e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 87.32 Neigh | 0.012546 | 0.012546 | 0.012546 | 0.0 | 0.93 Comm | 0.036504 | 0.036504 | 0.036504 | 0.0 | 2.70 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0015516 | 0.0015516 | 0.0015516 | 0.0 | 0.11 Other | | 0.1205 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 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 : 1614148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614148 -390.26737 -390.26737 62.760103 75.735938 3.2639207 109.28045 -390.26737 0 1614200 -390.26743 -390.26743 0.073690287 -0.025423066 0.76352174 -0.51702782 -390.26743 0 1614300 -390.26743 -390.26743 0.062765567 0.18056196 0.14131511 -0.13358038 -390.26743 0 1614400 -390.26743 -390.26743 -0.048786612 0.42504274 -0.36609472 -0.20530786 -390.26743 0 1614500 -390.26743 -390.26743 -0.015838501 0.11185048 -0.06658745 -0.092778538 -390.26743 0 1614561 -390.26743 -390.26743 0.0053177334 0.0012277792 0.0086295108 0.0060959103 -390.26743 0 Loop time of 0.467877 on 1 procs for 413 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 = -390.267371065 -390.267430296 -390.267430296 Force two-norm initial, final = 0.159771 1.52709e-05 Force max component initial, final = 0.130242 1.02862e-05 Final line search alpha, max atom move = 1 1.02862e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39864 | 0.39864 | 0.39864 | 0.0 | 85.20 Neigh | 0.014026 | 0.014026 | 0.014026 | 0.0 | 3.00 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 2.91 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.04099 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1614561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614561 -390.28729 -390.28729 47.620463 67.21357 13.85366 61.79416 -390.28729 0 1614600 -390.28734 -390.28734 0.3614383 1.5808565 4.3165776 -4.8131192 -390.28734 0 1614700 -390.28734 -390.28734 0.30480688 0.28723839 0.31427668 0.31290558 -390.28734 0 1614800 -390.28734 -390.28734 0.63891069 -0.081465959 1.3342584 0.66393961 -390.28734 0 1614900 -390.28734 -390.28734 0.32545832 -0.13542962 0.73974393 0.37206065 -390.28734 0 1615000 -390.28734 -390.28734 -0.0076641933 -0.0087358834 -0.02179954 0.0075428435 -390.28734 0 1615100 -390.28734 -390.28734 -0.017216871 0.0036936999 -0.041456528 -0.013887785 -390.28734 0 1615200 -390.28734 -390.28734 -0.0046008131 -0.0049156489 -0.0028183269 -0.0060684634 -390.28734 0 1615300 -390.28734 -390.28734 -1.7901872e-06 1.8915779e-06 -1.6681419e-05 9.4192797e-06 -390.28734 0 1615400 -390.28734 -390.28734 -4.3174602e-06 -4.7299361e-06 -3.8478855e-06 -4.3745591e-06 -390.28734 0 1615468 -390.28734 -390.28734 -8.0942051e-08 -7.0213672e-08 -1.0867813e-07 -6.3934353e-08 -390.28734 0 Loop time of 0.983583 on 1 procs for 907 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 = -390.287287906 -390.287339318 -390.287339318 Force two-norm initial, final = 0.113076 1.73867e-10 Force max component initial, final = 0.0801122 1.29545e-10 Final line search alpha, max atom move = 1 1.29545e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86085 | 0.86085 | 0.86085 | 0.0 | 87.52 Neigh | 0.0060997 | 0.0060997 | 0.0060997 | 0.0 | 0.62 Comm | 0.027254 | 0.027254 | 0.027254 | 0.0 | 2.77 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.11 Other | | 0.08809 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1615468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615468 -390.30648 -390.30648 28.41035 50.723623 33.639703 0.86772266 -390.30648 0 1615500 -390.30658 -390.30658 0.11032379 0.053905444 -0.08280361 0.35986953 -390.30658 0 1615600 -390.30658 -390.30658 0.080929842 0.058421123 0.079124542 0.10524386 -390.30658 0 1615700 -390.30658 -390.30658 0.035182616 0.05454776 0.040821683 0.010178406 -390.30658 0 1615800 -390.30658 -390.30658 0.0053955212 0.019585122 0.0032526161 -0.006651174 -390.30658 0 1615900 -390.30658 -390.30658 0.0007903337 0.0022655581 0.00057619014 -0.00047074719 -390.30658 0 1616000 -390.30658 -390.30658 -3.7379163e-07 -3.1541001e-07 -1.4462135e-07 -6.6134354e-07 -390.30658 0 1616100 -390.30658 -390.30658 1.524829e-07 1.2394268e-07 1.9084657e-07 1.4265945e-07 -390.30658 0 1616101 -390.30658 -390.30658 -3.5228212e-10 -9.8742255e-09 -7.8574515e-09 1.6674831e-08 -390.30658 0 Loop time of 0.682572 on 1 procs for 633 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 = -390.30647812 -390.306575175 -390.306575175 Force two-norm initial, final = 0.0810937 3.66002e-11 Force max component initial, final = 0.060461 1.98768e-11 Final line search alpha, max atom move = 1 1.98768e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59595 | 0.59595 | 0.59595 | 0.0 | 87.31 Neigh | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.77 Comm | 0.018981 | 0.018981 | 0.018981 | 0.0 | 2.78 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.11 Other | | 0.06154 | | | 9.02 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1616101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616101 -390.3215 -390.3215 -26.076368 0.87926331 36.77586 -115.88423 -390.3215 0 1616200 -390.32195 -390.32195 -0.24923868 -1.1296661 0.61259074 -0.2306407 -390.32195 0 1616300 -390.32195 -390.32195 0.50323102 0.38096153 0.71690336 0.41182818 -390.32195 0 1616400 -390.32195 -390.32195 0.091192426 0.092686667 -0.12947042 0.31036103 -390.32195 0 1616500 -390.32195 -390.32195 0.00021905455 -0.011743477 0.011633712 0.00076692912 -390.32195 0 1616600 -390.32195 -390.32195 0.0085431798 0.0055482106 0.0089543381 0.011126991 -390.32195 0 1616609 -390.32195 -390.32195 -0.0018492785 0.0031202531 -0.0060968837 -0.0025712047 -390.32195 0 Loop time of 0.570109 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.321496427 -390.321949067 -390.321949067 Force two-norm initial, final = 0.158436 1.24418e-05 Force max component initial, final = 0.138133 7.26638e-06 Final line search alpha, max atom move = 1 7.26638e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47797 | 0.47797 | 0.47797 | 0.0 | 83.84 Neigh | 0.023936 | 0.023936 | 0.023936 | 0.0 | 4.20 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 2.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.11 Other | | 0.05106 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 1616609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616609 -390.33398 -390.33398 -156.95224 -114.57478 3.6953439 -359.97728 -390.33398 0 1616700 -390.33719 -390.33719 33.238407 18.50202 47.727957 33.485243 -390.33719 0 1616800 -390.33724 -390.33724 2.1866108 1.9848369 5.1674016 -0.592406 -390.33724 0 1616900 -390.33725 -390.33725 1.3034737 2.671028 -0.11087291 1.3502658 -390.33725 0 1617000 -390.33725 -390.33725 -1.5871393 -1.0912491 -2.8462809 -0.82388801 -390.33725 0 1617100 -390.33725 -390.33725 -0.4699341 -1.0332711 -0.30826614 -0.068265093 -390.33725 0 1617200 -390.33725 -390.33725 -0.49237353 -0.74501157 -0.26008853 -0.47202049 -390.33725 0 1617300 -390.33725 -390.33725 -0.029848784 -0.034909905 0.0042580152 -0.058894462 -390.33725 0 1617400 -390.33725 -390.33725 2.3136302e-05 0.00026522853 -1.0933417e-05 -0.00018488621 -390.33725 0 1617500 -390.33725 -390.33725 5.5983634e-08 1.8764207e-06 -8.2944598e-07 -8.7902379e-07 -390.33725 0 1617600 -390.33725 -390.33725 -2.1492757e-08 -2.5317331e-08 -2.1781044e-08 -1.7379897e-08 -390.33725 0 1617700 -390.33725 -390.33725 5.4329426e-09 2.0610991e-08 -2.2431795e-09 -2.0689836e-09 -390.33725 0 1617733 -390.33725 -390.33725 -1.8649682e-09 -3.9168636e-09 9.3954913e-10 -2.6175901e-09 -390.33725 0 Loop time of 1.17432 on 1 procs for 1124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333976191 -390.337248423 -390.337248423 Force two-norm initial, final = 0.469702 5.79586e-12 Force max component initial, final = 0.429055 4.66681e-12 Final line search alpha, max atom move = 1 4.66681e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 86.15 Neigh | 0.024459 | 0.024459 | 0.024459 | 0.0 | 2.08 Comm | 0.032472 | 0.032472 | 0.032472 | 0.0 | 2.77 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.11 Other | | 0.1041 | | | 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 48 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 : 1617733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617733 -390.35981 -390.35981 -328.93142 -236.54794 -66.838136 -683.40818 -390.35981 0 1617800 -390.36985 -390.36985 -10.891301 -19.693639 -10.601153 -2.3791123 -390.36985 0 1617900 -390.37038 -390.37038 0.33918988 0.452149 0.70287328 -0.13745264 -390.37038 0 1618000 -390.37038 -390.37038 -0.58105441 -0.087789441 -1.2146184 -0.4407554 -390.37038 0 1618100 -390.37038 -390.37038 0.44377153 0.39879984 0.7895851 0.14292965 -390.37038 0 1618200 -390.37038 -390.37038 -0.15048937 -0.24383065 -0.022782306 -0.18485516 -390.37038 0 1618300 -390.37038 -390.37038 -0.034329767 -0.080904843 -0.018385627 -0.0036988313 -390.37038 0 1618400 -390.37038 -390.37038 -0.0027197268 -0.0058570426 0.0019284926 -0.0042306303 -390.37038 0 1618500 -390.37038 -390.37038 0.0035176673 0.0039959037 0.0027066248 0.0038504734 -390.37038 0 1618600 -390.37038 -390.37038 0.0010416579 0.0013962275 0.00083037579 0.00089837045 -390.37038 0 1618700 -390.37038 -390.37038 0.0010041999 0.00098763192 0.0008532251 0.0011717427 -390.37038 0 1618800 -390.37038 -390.37038 -0.00012484256 0.00018990435 -0.00021963125 -0.00034480078 -390.37038 0 1618900 -390.37038 -390.37038 5.2671564e-09 1.1184118e-08 -2.5970191e-08 3.0587542e-08 -390.37038 0 1619000 -390.37038 -390.37038 2.2161316e-09 2.4029554e-09 2.5798056e-09 1.6656337e-09 -390.37038 0 1619015 -390.37038 -390.37038 -7.2881595e-09 -6.5866805e-09 -2.742064e-09 -1.2535734e-08 -390.37038 0 Loop time of 1.37299 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359813772 -390.370382373 -390.370382373 Force two-norm initial, final = 0.895905 1.75958e-11 Force max component initial, final = 0.814177 1.49352e-11 Final line search alpha, max atom move = 1 1.49352e-11 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 84.45 Neigh | 0.052869 | 0.052869 | 0.052869 | 0.0 | 3.85 Comm | 0.038866 | 0.038866 | 0.038866 | 0.0 | 2.83 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.11 Other | | 0.12 | | | 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619015 -390.41179 -390.41179 -294.46539 -136.22325 -122.84416 -624.32874 -390.41179 0 1619100 -390.41798 -390.41798 -4.6123408 -8.4328846 -12.445918 7.0417801 -390.41798 0 1619200 -390.41807 -390.41807 0.096846238 0.85801365 -1.7262668 1.1587918 -390.41807 0 1619300 -390.41807 -390.41807 0.084864923 0.062664166 0.10880841 0.083122188 -390.41807 0 1619400 -390.41807 -390.41807 -0.030852452 -0.046255926 -0.089951316 0.043649885 -390.41807 0 1619500 -390.41807 -390.41807 -0.010561929 -0.029375091 -0.04825653 0.045945835 -390.41807 0 1619600 -390.41807 -390.41807 -0.00099702853 -0.0028349892 0.0033885967 -0.0035446931 -390.41807 0 1619700 -390.41807 -390.41807 -0.00037369335 -0.00021609455 -2.4782918e-05 -0.0008802026 -390.41807 0 1619800 -390.41807 -390.41807 4.2806794e-08 -4.11889e-06 -3.6897928e-06 7.9371032e-06 -390.41807 0 1619900 -390.41807 -390.41807 2.4324822e-09 -3.9355784e-09 1.3570747e-09 9.8759505e-09 -390.41807 0 1620000 -390.41807 -390.41807 2.1038042e-08 2.4118882e-08 1.7380535e-08 2.1614709e-08 -390.41807 0 1620025 -390.41807 -390.41807 1.0145768e-09 8.3702215e-10 1.3996023e-09 8.0710605e-10 -390.41807 0 Loop time of 1.06219 on 1 procs for 1010 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 = -390.411789055 -390.418074008 -390.418074008 Force two-norm initial, final = 0.802576 3.9627e-12 Force max component initial, final = 0.743155 1.66507e-12 Final line search alpha, max atom move = 1 1.66507e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90051 | 0.90051 | 0.90051 | 0.0 | 84.78 Neigh | 0.039032 | 0.039032 | 0.039032 | 0.0 | 3.67 Comm | 0.030076 | 0.030076 | 0.030076 | 0.0 | 2.83 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.10 Other | | 0.09125 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 90 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620025 -390.45952 -390.45952 -201.35967 -17.244836 -136.03825 -450.79593 -390.45952 0 1620100 -390.46219 -390.46219 -5.1555288 -7.3207844 -8.15589 0.010088048 -390.46219 0 1620200 -390.46229 -390.46229 0.90832384 2.6743881 -0.3244066 0.37499007 -390.46229 0 1620300 -390.46229 -390.46229 0.093657023 -0.098763644 0.79058313 -0.41084842 -390.46229 0 1620400 -390.46229 -390.46229 -0.060569533 -0.19475606 0.23106689 -0.21801943 -390.46229 0 1620500 -390.46229 -390.46229 0.00078246113 0.0018551491 0.0027489081 -0.0022566738 -390.46229 0 1620600 -390.46229 -390.46229 0.0044077883 0.0053047607 0.00541063 0.0025079744 -390.46229 0 1620637 -390.46229 -390.46229 -0.00031087637 -0.0010108391 -0.00042439844 0.00050260846 -390.46229 0 Loop time of 0.685901 on 1 procs for 612 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459518477 -390.462289682 -390.462289682 Force two-norm initial, final = 0.580483 1.4577e-06 Force max component initial, final = 0.536291 1.20192e-06 Final line search alpha, max atom move = 1 1.20192e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57024 | 0.57024 | 0.57024 | 0.0 | 83.14 Neigh | 0.035758 | 0.035758 | 0.035758 | 0.0 | 5.21 Comm | 0.019803 | 0.019803 | 0.019803 | 0.0 | 2.89 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.10 Other | | 0.05926 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 1620637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620637 -390.49298 -390.49298 -149.08199 -23.546741 -114.57885 -309.12038 -390.49298 0 1620700 -390.49417 -390.49417 3.1380717 3.983826 2.4468126 2.9835763 -390.49417 0 1620800 -390.4942 -390.4942 -0.24739794 -1.1518599 -0.96385384 1.3735199 -390.4942 0 1620900 -390.4942 -390.4942 1.3280129 0.95876473 1.3046971 1.7205769 -390.4942 0 1621000 -390.4942 -390.4942 -0.017805987 -0.060861007 -0.27878605 0.2862291 -390.4942 0 1621100 -390.4942 -390.4942 0.15432488 0.27556419 -0.073553798 0.26096424 -390.4942 0 1621200 -390.4942 -390.4942 0.020394998 0.054921034 0.023727652 -0.017463692 -390.4942 0 1621300 -390.4942 -390.4942 0.010913076 0.035886624 -0.0035610866 0.00041369093 -390.4942 0 1621400 -390.4942 -390.4942 -0.00065372673 -0.0022393156 -0.0021654715 0.0024436069 -390.4942 0 1621500 -390.4942 -390.4942 -1.2281929e-07 -8.2694402e-08 -2.5867862e-07 -2.7084835e-08 -390.4942 0 1621600 -390.4942 -390.4942 -1.6813506e-08 1.9045077e-09 -4.4521851e-09 -4.7892841e-08 -390.4942 0 1621644 -390.4942 -390.4942 6.251049e-09 8.7510687e-09 4.9316196e-09 5.0704589e-09 -390.4942 0 Loop time of 1.11495 on 1 procs for 1007 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 = -390.492984104 -390.494203175 -390.494203175 Force two-norm initial, final = 0.406332 1.55801e-11 Force max component initial, final = 0.367624 1.04037e-11 Final line search alpha, max atom move = 1 1.04037e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 85.43 Neigh | 0.033481 | 0.033481 | 0.033481 | 0.0 | 3.00 Comm | 0.030599 | 0.030599 | 0.030599 | 0.0 | 2.74 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.11 Other | | 0.09695 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 Neighbor list builds = 66 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 : 1621644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621644 -390.51159 -390.51159 -86.497052 -29.029388 -70.548779 -159.91299 -390.51159 0 1621700 -390.51187 -390.51187 -6.8455924 -13.228874 -5.2977669 -2.0101363 -390.51187 0 1621800 -390.51188 -390.51188 -0.17657161 0.28447428 -1.1675462 0.35335715 -390.51188 0 1621900 -390.51188 -390.51188 0.075291422 0.13408644 0.13569818 -0.043910353 -390.51188 0 1622000 -390.51188 -390.51188 -2.1410414e-05 -0.0015510684 -0.00050810339 0.0019949405 -390.51188 0 1622014 -390.51188 -390.51188 0.00031780589 0.0011034189 -0.00072474301 0.00057474178 -390.51188 0 Loop time of 0.42895 on 1 procs for 370 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.511592105 -390.511883463 -390.511883463 Force two-norm initial, final = 0.216635 2.44133e-06 Force max component initial, final = 0.190134 1.31173e-06 Final line search alpha, max atom move = 1 1.31173e-06 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 83.80 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 4.55 Comm | 0.012039 | 0.012039 | 0.012039 | 0.0 | 2.81 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.11 Other | | 0.03739 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1622014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622014 -390.51459 -390.51459 -0.77358385 5.9018546 -19.729909 11.507303 -390.51459 0 1622100 -390.51461 -390.51461 -0.050495197 -0.079360074 -0.06234202 -0.0097834968 -390.51461 0 1622200 -390.51461 -390.51461 -0.012861122 -0.0078640162 -0.014572845 -0.016146504 -390.51461 0 1622300 -390.51461 -390.51461 -0.0047879305 -0.0055214928 -0.0050883027 -0.003753996 -390.51461 0 1622400 -390.51461 -390.51461 -9.0083794e-06 -2.1560802e-05 -2.8900368e-05 2.3436032e-05 -390.51461 0 1622500 -390.51461 -390.51461 1.4238547e-06 2.5733207e-06 8.0379462e-07 8.9444867e-07 -390.51461 0 1622600 -390.51461 -390.51461 2.5785276e-09 7.3043966e-09 6.314301e-10 -2.0024395e-10 -390.51461 0 1622646 -390.51461 -390.51461 -1.9610227e-10 1.9629086e-09 -2.1040253e-10 -2.3408129e-09 -390.51461 0 Loop time of 0.64554 on 1 procs for 632 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514594478 -390.514606544 -390.514606544 Force two-norm initial, final = 0.0309995 4.71479e-12 Force max component initial, final = 0.0234557 2.78282e-12 Final line search alpha, max atom move = 1 2.78282e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5709 | 0.5709 | 0.5709 | 0.0 | 88.44 Neigh | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.61 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.05619 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1622646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622646 -390.50092 -390.50092 92.478156 48.243195 34.680011 194.51126 -390.50092 0 1622700 -390.5015 -390.5015 3.0243215 3.7733654 3.9034739 1.3961253 -390.5015 0 1622800 -390.50151 -390.50151 -0.29504676 0.16946485 -0.43984604 -0.61475909 -390.50151 0 1622900 -390.50151 -390.50151 -0.13636879 -0.31825336 -0.086990734 -0.0038622621 -390.50151 0 1622993 -390.50151 -390.50151 0.040117168 0.032165956 0.08316911 0.0050164373 -390.50151 0 Loop time of 0.377582 on 1 procs for 347 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500921906 -390.501506678 -390.501506678 Force two-norm initial, final = 0.255653 0.000133658 Force max component initial, final = 0.231243 9.8886e-05 Final line search alpha, max atom move = 1 9.8886e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30657 | 0.30657 | 0.30657 | 0.0 | 81.19 Neigh | 0.028573 | 0.028573 | 0.028573 | 0.0 | 7.57 Comm | 0.011145 | 0.011145 | 0.011145 | 0.0 | 2.95 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.10 Other | | 0.03085 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 64 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 : 1622993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622993 -390.47098 -390.47098 152.90929 26.707067 70.913905 361.1069 -390.47098 0 1623000 -390.47232 -390.47232 -22.587127 -28.627563 -25.376585 -13.757235 -390.47232 0 1623100 -390.47278 -390.47278 0.28563674 -0.41558131 0.91628471 0.35620681 -390.47278 0 1623200 -390.47278 -390.47278 -0.18059122 -0.099738429 -0.14295943 -0.29907581 -390.47278 0 1623300 -390.47278 -390.47278 -0.31204325 -0.059887983 -0.55350559 -0.32273618 -390.47278 0 1623400 -390.47278 -390.47278 -0.1479853 -0.26291952 0.065704749 -0.24674114 -390.47278 0 1623474 -390.47278 -390.47278 0.0028671031 0.00087781311 0.00046951465 0.0072539815 -390.47278 0 Loop time of 0.508212 on 1 procs for 481 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 = -390.470983598 -390.472784865 -390.472784865 Force two-norm initial, final = 0.462079 1.08618e-05 Force max component initial, final = 0.42935 8.6243e-06 Final line search alpha, max atom move = 1 8.6243e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42686 | 0.42686 | 0.42686 | 0.0 | 83.99 Neigh | 0.023209 | 0.023209 | 0.023209 | 0.0 | 4.57 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 2.85 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.11 Other | | 0.043 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 54 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 : 1623474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623474 -390.4279 -390.4279 213.24875 14.236516 94.36063 531.14911 -390.4279 0 1623500 -390.43141 -390.43141 15.880979 -51.427059 83.792085 15.277913 -390.43141 0 1623600 -390.43166 -390.43166 1.7346169 -0.29207045 3.8723195 1.6236017 -390.43166 0 1623700 -390.43167 -390.43167 -0.37821056 -0.1248464 0.081706 -1.0914913 -390.43167 0 1623800 -390.43167 -390.43167 2.6647812 2.6802779 1.6185078 3.6955579 -390.43167 0 1623900 -390.43168 -390.43168 0.55018425 0.017138529 0.6195292 1.013885 -390.43168 0 1624000 -390.43168 -390.43168 0.13414307 0.10979968 0.23491026 0.057719259 -390.43168 0 1624100 -390.43168 -390.43168 0.020469511 -0.00052285318 0.031067265 0.030864121 -390.43168 0 1624200 -390.43168 -390.43168 -0.0031828805 0.01941374 0.014809086 -0.043771468 -390.43168 0 1624300 -390.43168 -390.43168 -1.0561734e-06 1.3174461e-07 2.7188702e-06 -6.0191349e-06 -390.43168 0 1624400 -390.43168 -390.43168 -1.7339409e-08 -5.0887563e-08 -7.2236096e-09 6.0929449e-09 -390.43168 0 1624500 -390.43168 -390.43168 -1.7373903e-09 1.3608207e-09 -1.4481986e-09 -5.1247931e-09 -390.43168 0 1624564 -390.43168 -390.43168 7.4584084e-10 2.0398395e-09 -1.8343875e-09 2.0320705e-09 -390.43168 0 Loop time of 1.14233 on 1 procs for 1090 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 = -390.427903433 -390.431676244 -390.431676244 Force two-norm initial, final = 0.67353 4.50208e-12 Force max component initial, final = 0.631647 2.42688e-12 Final line search alpha, max atom move = 1 2.42688e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97561 | 0.97561 | 0.97561 | 0.0 | 85.41 Neigh | 0.034644 | 0.034644 | 0.034644 | 0.0 | 3.03 Comm | 0.031603 | 0.031603 | 0.031603 | 0.0 | 2.77 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.11 Other | | 0.09897 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 76 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 : 1624564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624564 -390.38114 -390.38114 320.26342 124.00092 111.65336 725.13599 -390.38114 0 1624600 -390.38813 -390.38813 28.029633 33.252999 -5.0320334 55.867934 -390.38813 0 1624700 -390.38861 -390.38861 -6.4497668 -14.53079 0.97249234 -5.7910024 -390.38861 0 1624800 -390.38862 -390.38862 0.061708831 -0.087845559 -0.39490358 0.66787563 -390.38862 0 1624900 -390.38862 -390.38862 -0.43477347 -0.093942851 -0.50030673 -0.71007084 -390.38862 0 1625000 -390.38862 -390.38862 -0.72067923 -1.3477112 -1.0309112 0.21658476 -390.38862 0 1625100 -390.38862 -390.38862 -0.34081237 -0.657088 -0.056692301 -0.3086568 -390.38862 0 1625200 -390.38862 -390.38862 -0.22848794 -0.29263711 -0.47471566 0.081888954 -390.38862 0 1625300 -390.38862 -390.38862 -0.24487145 -0.20823274 -0.098211733 -0.42816989 -390.38862 0 1625400 -390.38862 -390.38862 -0.076595363 0.018427566 -0.091346812 -0.15686684 -390.38862 0 1625500 -390.38862 -390.38862 -0.077521838 -0.08192922 -0.010484238 -0.14015206 -390.38862 0 1625600 -390.38862 -390.38862 -0.0056345459 -0.0038645917 -0.010787204 -0.0022518418 -390.38862 0 1625700 -390.38862 -390.38862 -0.00024679013 -0.00022742333 -0.00024510517 -0.00026784189 -390.38862 0 1625800 -390.38862 -390.38862 -1.8838152e-06 -1.4409885e-05 4.9379277e-06 3.820512e-06 -390.38862 0 1625900 -390.38862 -390.38862 -2.6813764e-07 4.0495555e-07 -1.0594021e-06 -1.4996631e-07 -390.38862 0 1626000 -390.38862 -390.38862 2.3565121e-09 6.0321697e-09 1.9395156e-09 -9.0214891e-10 -390.38862 0 1626100 -390.38862 -390.38862 9.8227113e-10 -8.2978692e-10 2.9570641e-09 8.1953622e-10 -390.38862 0 1626111 -390.38862 -390.38862 -5.6718922e-09 -1.1148382e-08 -6.5130485e-09 6.4575373e-10 -390.38862 0 Loop time of 1.65977 on 1 procs for 1547 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 = -390.381137676 -390.388617284 -390.388617284 Force two-norm initial, final = 0.925452 1.56333e-11 Force max component initial, final = 0.862574 1.32684e-11 Final line search alpha, max atom move = 1 1.32684e-11 Iterations, force evaluations = 1547 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 86.17 Neigh | 0.034073 | 0.034073 | 0.034073 | 0.0 | 2.05 Comm | 0.045818 | 0.045818 | 0.045818 | 0.0 | 2.76 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.11 Other | | 0.1475 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 77 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626111 -390.34903 -390.34903 375.91226 225.74162 106.13487 795.86028 -390.34903 0 1626200 -390.35826 -390.35826 -5.7521448 -6.9037973 -6.3001476 -4.0524895 -390.35826 0 1626300 -390.3583 -390.3583 -1.363392 0.34870088 1.7425357 -6.1814127 -390.3583 0 1626400 -390.3583 -390.3583 -1.2411993 -0.16166041 -2.0527018 -1.5092357 -390.3583 0 1626500 -390.3583 -390.3583 -0.037669578 -0.054389658 -0.020402125 -0.03821695 -390.3583 0 1626575 -390.3583 -390.3583 0.0018236763 0.0029187563 0.0031494774 -0.0005972049 -390.3583 0 Loop time of 0.551717 on 1 procs for 464 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 = -390.349033681 -390.358296767 -390.358296767 Force two-norm initial, final = 1.03448 5.76799e-06 Force max component initial, final = 0.94716 3.75066e-06 Final line search alpha, max atom move = 1 3.75066e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44014 | 0.44014 | 0.44014 | 0.0 | 79.78 Neigh | 0.048466 | 0.048466 | 0.048466 | 0.0 | 8.78 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 3.02 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04579 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 102 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 : 1626575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626575 -390.33087 -390.33087 218.4946 104.26968 69.906015 481.3081 -390.33087 0 1626600 -390.33373 -390.33373 -62.595926 -70.673575 -95.816149 -21.298052 -390.33373 0 1626700 -390.33393 -390.33393 -0.62299899 -1.1310514 -1.4255029 0.68755726 -390.33393 0 1626800 -390.33393 -390.33393 -0.1041436 -0.2856359 -0.1966614 0.16986649 -390.33393 0 1626900 -390.33393 -390.33393 -0.012516631 -0.013965208 -0.0022982219 -0.021286464 -390.33393 0 1627000 -390.33393 -390.33393 5.6933722e-05 0.00010562804 0.00020631761 -0.00014114449 -390.33393 0 1627018 -390.33393 -390.33393 -0.0013554842 0.00059371468 -0.0026299496 -0.0020302178 -390.33393 0 Loop time of 0.487373 on 1 procs for 443 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 = -390.330872883 -390.333933977 -390.333933977 Force two-norm initial, final = 0.618679 4.15343e-06 Force max component initial, final = 0.57314 3.13266e-06 Final line search alpha, max atom move = 1 3.13266e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39564 | 0.39564 | 0.39564 | 0.0 | 81.18 Neigh | 0.036482 | 0.036482 | 0.036482 | 0.0 | 7.49 Comm | 0.01447 | 0.01447 | 0.01447 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.11 Other | | 0.04016 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 80 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 : 1627018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627018 -390.30325 -390.30325 139.07981 19.659036 67.024673 330.55572 -390.30325 0 1627100 -390.30458 -390.30458 -1.7476339 -1.6484804 -1.6468584 -1.9475629 -390.30458 0 1627200 -390.30459 -390.30459 -1.1416213 -0.46709303 -2.9813935 0.02362258 -390.30459 0 1627300 -390.30459 -390.30459 -1.5079891 -1.1825881 0.071459903 -3.4128392 -390.30459 0 1627400 -390.30459 -390.30459 0.21557978 0.45602537 -0.11121348 0.30192745 -390.30459 0 1627500 -390.30459 -390.30459 0.21682487 0.36299038 0.24799596 0.039488263 -390.30459 0 1627600 -390.30459 -390.30459 0.13781498 -0.16924046 0.37785691 0.20482849 -390.30459 0 1627700 -390.30459 -390.30459 0.11707835 -0.0074211629 0.25784522 0.10081098 -390.30459 0 1627800 -390.30459 -390.30459 -0.021928746 -0.0099515375 -0.025864885 -0.029969817 -390.30459 0 1627900 -390.30459 -390.30459 -0.0024674626 -0.0032329079 -0.013559021 0.0093895412 -390.30459 0 1628000 -390.30459 -390.30459 0.00016323228 0.00016535203 0.00022828143 9.6063368e-05 -390.30459 0 1628100 -390.30459 -390.30459 -7.2353977e-06 -7.1006644e-06 -7.241489e-06 -7.3640396e-06 -390.30459 0 1628200 -390.30459 -390.30459 3.5990873e-09 1.213968e-08 7.5982451e-10 -2.1022422e-09 -390.30459 0 1628259 -390.30459 -390.30459 3.5535725e-09 4.8978171e-09 5.487112e-09 2.7578847e-10 -390.30459 0 Loop time of 1.57929 on 1 procs for 1241 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.303253277 -390.30458918 -390.30458918 Force two-norm initial, final = 0.419314 1.02437e-11 Force max component initial, final = 0.393738 6.53689e-12 Final line search alpha, max atom move = 1 6.53689e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3429 | 1.3429 | 1.3429 | 0.0 | 85.03 Neigh | 0.023763 | 0.023763 | 0.023763 | 0.0 | 1.50 Comm | 0.056225 | 0.056225 | 0.056225 | 0.0 | 3.56 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.10 Other | | 0.1546 | | | 9.79 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 54 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 : 1628259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628259 -390.26925 -390.26925 127.05821 9.7900162 72.738275 298.64634 -390.26925 0 1628300 -390.2702 -390.2702 0.59133066 3.9647094 -2.3960106 0.20529319 -390.2702 0 1628400 -390.27024 -390.27024 0.36588255 0.10077722 -0.11726625 1.1141367 -390.27024 0 1628500 -390.27024 -390.27024 -0.33287151 -0.3324085 -0.4043856 -0.26182043 -390.27024 0 1628600 -390.27024 -390.27024 -0.52074746 -0.65426668 -0.14231011 -0.7656656 -390.27024 0 1628700 -390.27024 -390.27024 -0.0025967714 -0.045157224 0.047151622 -0.009784712 -390.27024 0 1628751 -390.27024 -390.27024 -6.9919811e-05 0.00067540682 -0.0037022834 0.0028171172 -390.27024 0 Loop time of 0.521842 on 1 procs for 492 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.269253224 -390.270242843 -390.270242843 Force two-norm initial, final = 0.379129 5.63299e-06 Force max component initial, final = 0.355794 4.41135e-06 Final line search alpha, max atom move = 1 4.41135e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4385 | 0.4385 | 0.4385 | 0.0 | 84.03 Neigh | 0.025405 | 0.025405 | 0.025405 | 0.0 | 4.87 Comm | 0.014375 | 0.014375 | 0.014375 | 0.0 | 2.75 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.11 Other | | 0.04291 | | | 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: 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 = 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 : 1628751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628751 -390.23427 -390.23427 128.27885 29.870713 71.873777 283.09206 -390.23427 0 1628800 -390.23508 -390.23508 9.7386468 13.55653 1.5751334 14.084277 -390.23508 0 1628900 -390.23512 -390.23512 -1.8271533 -0.14811728 -2.3724492 -2.9608935 -390.23512 0 1629000 -390.23512 -390.23512 -0.46167767 -0.039672294 -0.75433175 -0.59102895 -390.23512 0 1629100 -390.23512 -390.23512 -0.12149619 0.011375537 -0.28595431 -0.089909783 -390.23512 0 1629200 -390.23512 -390.23512 0.010197967 0.0097766236 0.011073366 0.0097439129 -390.23512 0 1629300 -390.23512 -390.23512 0.00012686141 0.00017671563 -0.0003000691 0.0005039377 -390.23512 0 1629335 -390.23512 -390.23512 -0.00021852404 -0.0001079389 -0.00020206793 -0.00034556531 -390.23512 0 Loop time of 0.604652 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.234270478 -390.235119783 -390.235119783 Force two-norm initial, final = 0.360168 4.96912e-07 Force max component initial, final = 0.33732 4.11761e-07 Final line search alpha, max atom move = 1 4.11761e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50353 | 0.50353 | 0.50353 | 0.0 | 83.28 Neigh | 0.032875 | 0.032875 | 0.032875 | 0.0 | 5.44 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 2.86 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.10 Other | | 0.05024 | | | 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: 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 = 73 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 : 1629335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629335 -390.20416 -390.20416 134.45458 67.35741 63.233692 272.77264 -390.20416 0 1629400 -390.20485 -390.20485 1.3374446 13.441459 -6.9270012 -2.5021244 -390.20485 0 1629500 -390.20487 -390.20487 0.30368826 0.22333431 0.4337402 0.25399027 -390.20487 0 1629600 -390.20487 -390.20487 0.1232032 0.18233235 -0.037907163 0.22518442 -390.20487 0 1629700 -390.20487 -390.20487 -0.14000046 -0.32394988 0.24696969 -0.34302119 -390.20487 0 1629800 -390.20487 -390.20487 -0.0067440008 -0.0077433682 -0.015405044 0.0029164096 -390.20487 0 1629900 -390.20487 -390.20487 0.0015805468 0.0013280778 0.0016026883 0.0018108745 -390.20487 0 1630000 -390.20487 -390.20487 0.00026787941 0.000530715 0.00015932823 0.00011359502 -390.20487 0 1630100 -390.20487 -390.20487 -4.5969604e-06 -4.4068259e-06 -4.4302083e-06 -4.953847e-06 -390.20487 0 1630129 -390.20487 -390.20487 -4.3147891e-07 -1.515913e-07 -5.6554569e-07 -5.7729974e-07 -390.20487 0 Loop time of 0.855534 on 1 procs for 794 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 = -390.204156184 -390.204872031 -390.204872031 Force two-norm initial, final = 0.350684 9.82358e-10 Force max component initial, final = 0.325084 6.88028e-10 Final line search alpha, max atom move = 1 6.88028e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72446 | 0.72446 | 0.72446 | 0.0 | 84.68 Neigh | 0.031262 | 0.031262 | 0.031262 | 0.0 | 3.65 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 2.81 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.11 Other | | 0.07466 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 72 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 : 1630129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630129 -390.18393 -390.18393 125.46595 89.706949 41.837935 244.85297 -390.18393 0 1630200 -390.18439 -390.18439 -0.0067571165 0.25626043 0.47141771 -0.74794949 -390.18439 0 1630300 -390.18441 -390.18441 0.18687383 0.20653117 0.3432174 0.010872906 -390.18441 0 1630400 -390.18441 -390.18441 0.24505012 0.43599455 -0.067267974 0.36642378 -390.18441 0 1630500 -390.18441 -390.18441 0.13123689 0.37491559 0.041442749 -0.022647672 -390.18441 0 1630600 -390.18441 -390.18441 0.17929996 0.2787402 0.29302797 -0.033868303 -390.18441 0 1630700 -390.18441 -390.18441 0.064147918 0.087762687 0.11217339 -0.007492324 -390.18441 0 1630800 -390.18441 -390.18441 0.023886229 0.040968689 0.027463952 0.003226047 -390.18441 0 1630900 -390.18441 -390.18441 0.051441808 0.051156083 0.061320983 0.041848356 -390.18441 0 1631000 -390.18441 -390.18441 0.012234235 0.014580876 0.0085235857 0.013598245 -390.18441 0 1631100 -390.18441 -390.18441 0.017528038 0.011252785 0.021676956 0.019654372 -390.18441 0 1631200 -390.18441 -390.18441 -0.00047062136 -0.00042434697 -0.0007560836 -0.00023143351 -390.18441 0 1631294 -390.18441 -390.18441 5.5620143e-06 -1.4755131e-05 1.0835463e-06 3.0357627e-05 -390.18441 0 Loop time of 1.2372 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.183930375 -390.184407267 -390.184407267 Force two-norm initial, final = 0.318903 1.15732e-07 Force max component initial, final = 0.291869 3.61878e-08 Final line search alpha, max atom move = 1 3.61878e-08 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 85.96 Neigh | 0.029388 | 0.029388 | 0.029388 | 0.0 | 2.38 Comm | 0.033944 | 0.033944 | 0.033944 | 0.0 | 2.74 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.11 Other | | 0.1088 | | | 8.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 58 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 : 1631294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631294 -390.17605 -390.17605 87.533146 73.551929 12.092405 176.9551 -390.17605 0 1631300 -390.17615 -390.17615 -82.388212 -81.771933 -70.204167 -95.188536 -390.17615 0 1631400 -390.17622 -390.17622 -2.3456757 -2.6354935 -0.53908262 -3.8624511 -390.17622 0 1631500 -390.17622 -390.17622 0.12670684 0.037181714 0.27517714 0.067761675 -390.17622 0 1631600 -390.17622 -390.17622 0.018183242 0.021519913 0.0075970877 0.025432726 -390.17622 0 1631700 -390.17622 -390.17622 0.0042501442 0.012820371 0.0053240419 -0.0053939799 -390.17622 0 1631800 -390.17622 -390.17622 0.017016629 0.025636618 0.005109238 0.020304029 -390.17622 0 1631900 -390.17622 -390.17622 0.0011218022 0.0010734341 3.9495858e-06 0.0022880229 -390.17622 0 1632000 -390.17622 -390.17622 0.00030482176 0.00031109754 0.00029527429 0.00030809346 -390.17622 0 1632100 -390.17622 -390.17622 4.0436181e-08 1.9373227e-07 -3.4223909e-08 -3.8199817e-08 -390.17622 0 1632200 -390.17622 -390.17622 5.033295e-09 4.8127165e-09 7.2532896e-09 3.0338788e-09 -390.17622 0 1632202 -390.17622 -390.17622 -2.9099175e-08 8.5902606e-10 -3.8028699e-08 -5.0127854e-08 -390.17622 0 Loop time of 0.961782 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.176052913 -390.176224243 -390.176224243 Force two-norm initial, final = 0.230128 7.55199e-11 Force max component initial, final = 0.210975 5.97649e-11 Final line search alpha, max atom move = 1 5.97649e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82972 | 0.82972 | 0.82972 | 0.0 | 86.27 Neigh | 0.018278 | 0.018278 | 0.018278 | 0.0 | 1.90 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.76 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.03 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.11 Other | | 0.08591 | | | 8.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1632202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632202 -390.18026 -390.18026 28.184069 27.023809 -14.961073 72.489471 -390.18026 0 1632300 -390.1803 -390.1803 -0.24372267 -0.75883655 0.066710089 -0.03904155 -390.1803 0 1632400 -390.1803 -390.1803 -0.43970657 -0.36620649 -0.016655669 -0.93625754 -390.1803 0 1632500 -390.1803 -390.1803 0.097884605 -0.08591793 0.019940949 0.3596308 -390.1803 0 1632600 -390.1803 -390.1803 0.068504761 0.043158831 0.1123026 0.05005285 -390.1803 0 1632700 -390.1803 -390.1803 0.0043273676 0.0050592767 0.0043636677 0.0035591583 -390.1803 0 1632800 -390.1803 -390.1803 0.0035307698 0.0029094214 0.0053439491 0.002338939 -390.1803 0 1632900 -390.1803 -390.1803 0.0029241508 0.0055908693 0.00091328083 0.0022683022 -390.1803 0 1633000 -390.1803 -390.1803 0.00017228694 -2.779434e-05 0.00042898757 0.0001156676 -390.1803 0 1633100 -390.1803 -390.1803 -7.2474574e-07 -1.1175481e-07 -1.1889765e-06 -8.7350591e-07 -390.1803 0 1633200 -390.1803 -390.1803 -4.2381499e-08 -1.4361012e-07 -4.6064575e-08 6.2530195e-08 -390.1803 0 1633226 -390.1803 -390.1803 3.1954433e-08 3.5790565e-08 2.4467708e-08 3.5605025e-08 -390.1803 0 Loop time of 1.06733 on 1 procs for 1024 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 = -390.180256314 -390.180295655 -390.180295655 Force two-norm initial, final = 0.0962508 7.04419e-11 Force max component initial, final = 0.0864371 4.26776e-11 Final line search alpha, max atom move = 1 4.26776e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93363 | 0.93363 | 0.93363 | 0.0 | 87.47 Neigh | 0.0068588 | 0.0068588 | 0.0068588 | 0.0 | 0.64 Comm | 0.028739 | 0.028739 | 0.028739 | 0.0 | 2.69 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0011854 | 0.0011854 | 0.0011854 | 0.0 | 0.11 Other | | 0.09668 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1633226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633226 -390.19475 -390.19475 -23.786846 -12.275164 -34.000319 -25.085056 -390.19475 0 1633300 -390.19494 -390.19494 0.028942296 0.30507886 -0.19178289 -0.026469075 -390.19494 0 1633400 -390.19494 -390.19494 0.050222557 0.05720303 -0.049229601 0.14269424 -390.19494 0 1633500 -390.19494 -390.19494 -0.0024938723 -0.047507643 0.028349089 0.011676937 -390.19494 0 1633600 -390.19494 -390.19494 4.6782503e-05 -0.00012362314 -7.4626192e-05 0.00033859684 -390.19494 0 1633700 -390.19494 -390.19494 -6.1752267e-06 0.00018610309 -0.00011593203 -8.8696742e-05 -390.19494 0 1633800 -390.19494 -390.19494 -2.5747323e-07 2.7405892e-07 -1.1582911e-07 -9.306495e-07 -390.19494 0 1633813 -390.19494 -390.19494 5.6904412e-07 5.9260413e-07 5.795207e-07 5.3500753e-07 -390.19494 0 Loop time of 0.618783 on 1 procs for 587 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.194750273 -390.194941946 -390.194941946 Force two-norm initial, final = 0.0707843 1.36592e-09 Force max component initial, final = 0.0405434 7.06622e-10 Final line search alpha, max atom move = 1 7.06622e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54155 | 0.54155 | 0.54155 | 0.0 | 87.52 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.51 Comm | 0.016786 | 0.016786 | 0.016786 | 0.0 | 2.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.11 Other | | 0.05646 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1633813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633813 -390.21662 -390.21662 -51.582144 -19.592389 -38.344329 -96.809713 -390.21662 0 1633900 -390.21705 -390.21705 2.483344 1.4748377 2.1948428 3.7803516 -390.21705 0 1634000 -390.21705 -390.21705 -0.62488499 -0.37252915 -0.2937198 -1.208406 -390.21705 0 1634100 -390.21705 -390.21705 -0.1579148 -0.18450963 -0.1915835 -0.097651274 -390.21705 0 1634200 -390.21705 -390.21705 0.0041571992 -0.02366617 0.021147601 0.014990167 -390.21705 0 1634300 -390.21705 -390.21705 0.0024104278 0.0027935509 0.0019642403 0.0024734922 -390.21705 0 1634400 -390.21705 -390.21705 0.00021853946 0.00017996662 0.00031148156 0.00016417019 -390.21705 0 1634500 -390.21705 -390.21705 5.7764273e-06 7.3439504e-06 6.0372557e-07 9.3816058e-06 -390.21705 0 1634600 -390.21705 -390.21705 -2.3258512e-09 -2.242904e-12 -7.757153e-09 7.8184229e-10 -390.21705 0 1634700 -390.21705 -390.21705 -2.3765598e-10 4.7645596e-10 -8.8875235e-10 -3.0067154e-10 -390.21705 0 1634732 -390.21705 -390.21705 -1.7093854e-09 -2.1433127e-09 -1.4037931e-09 -1.5810504e-09 -390.21705 0 Loop time of 0.969649 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.216619686 -390.21704836 -390.21704836 Force two-norm initial, final = 0.142856 5.41312e-12 Force max component initial, final = 0.115433 2.5554e-12 Final line search alpha, max atom move = 1 2.5554e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83186 | 0.83186 | 0.83186 | 0.0 | 85.79 Neigh | 0.024921 | 0.024921 | 0.024921 | 0.0 | 2.57 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 2.85 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.11 Other | | 0.08391 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 56 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 : 1634732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634732 -390.2418 -390.2418 -63.597138 -10.495571 -33.608568 -146.68728 -390.2418 0 1634800 -390.24241 -390.24241 -2.0090239 -0.71643138 -5.3503837 0.039743398 -390.24241 0 1634900 -390.24242 -390.24242 -0.057204055 0.0076124427 0.14556917 -0.32479378 -390.24242 0 1635000 -390.24242 -390.24242 -0.24946214 -0.27690349 -0.27925055 -0.19223238 -390.24242 0 1635100 -390.24242 -390.24242 0.041599379 0.047189696 0.042182971 0.03542547 -390.24242 0 1635200 -390.24242 -390.24242 -0.0016872181 -0.0083210226 -0.0019491486 0.0052085167 -390.24242 0 1635238 -390.24242 -390.24242 0.0032624666 0.009027672 0.00259941 -0.0018396822 -390.24242 0 Loop time of 0.521874 on 1 procs for 506 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.241801947 -390.242418135 -390.242418135 Force two-norm initial, final = 0.195863 1.2221e-05 Force max component initial, final = 0.174886 1.07617e-05 Final line search alpha, max atom move = 1 1.07617e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44212 | 0.44212 | 0.44212 | 0.0 | 84.72 Neigh | 0.02079 | 0.02079 | 0.02079 | 0.0 | 3.98 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 2.87 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.10 Other | | 0.04335 | | | 8.31 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1635238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635238 -390.26631 -390.26631 -78.122699 -12.031996 -26.456762 -195.87934 -390.26631 0 1635300 -390.26715 -390.26715 -4.9269485 -2.0250266 -10.784124 -1.971695 -390.26715 0 1635400 -390.26716 -390.26716 0.41961358 1.3484114 0.90625533 -0.99582602 -390.26716 0 1635500 -390.26716 -390.26716 0.19215919 -0.0105741 0.19125573 0.39579595 -390.26716 0 1635600 -390.26716 -390.26716 0.019488482 -0.08935283 0.15928897 -0.011470693 -390.26716 0 1635700 -390.26716 -390.26716 0.014406845 0.012232461 0.016462468 0.014525606 -390.26716 0 1635718 -390.26716 -390.26716 -0.0018021984 -0.00121757 -0.0002427884 -0.0039462367 -390.26716 0 Loop time of 0.5457 on 1 procs for 480 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266314903 -390.267161141 -390.267161141 Force two-norm initial, final = 0.251637 7.35059e-06 Force max component initial, final = 0.233505 4.70434e-06 Final line search alpha, max atom move = 1 4.70434e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45722 | 0.45722 | 0.45722 | 0.0 | 83.79 Neigh | 0.024734 | 0.024734 | 0.024734 | 0.0 | 4.53 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 2.92 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.04704 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1635718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635718 -390.2882 -390.2882 -123.15055 -57.528136 -24.932362 -286.99114 -390.2882 0 1635800 -390.28976 -390.28976 -15.641849 -15.10755 -23.347935 -8.4700634 -390.28976 0 1635900 -390.28978 -390.28978 0.29247069 0.44498656 0.21963228 0.21279321 -390.28978 0 1636000 -390.28978 -390.28978 0.22485515 0.031221965 0.22189926 0.42144421 -390.28978 0 1636100 -390.28978 -390.28978 0.0088092628 0.019187895 -0.0080959975 0.01533589 -390.28978 0 1636200 -390.28978 -390.28978 -0.0041712253 0.0071896066 -0.0075526271 -0.012150655 -390.28978 0 1636300 -390.28978 -390.28978 0.014300601 0.0059323051 0.018006428 0.01896307 -390.28978 0 1636400 -390.28978 -390.28978 -2.9641712e-05 0.00057989143 0.0010617959 -0.0017306125 -390.28978 0 1636500 -390.28978 -390.28978 -6.012898e-06 -3.6719065e-05 -1.1871197e-05 3.0551568e-05 -390.28978 0 1636600 -390.28978 -390.28978 3.0225498e-07 3.4572945e-07 3.5576149e-07 2.05274e-07 -390.28978 0 1636700 -390.28978 -390.28978 -6.6922832e-09 1.1472786e-08 -2.176638e-08 -9.7832552e-09 -390.28978 0 1636774 -390.28978 -390.28978 7.5980202e-10 1.7686054e-10 -3.9125504e-10 2.4938006e-09 -390.28978 0 Loop time of 1.16599 on 1 procs for 1056 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.288196211 -390.289780693 -390.289780693 Force two-norm initial, final = 0.366944 3.75908e-12 Force max component initial, final = 0.342066 2.97243e-12 Final line search alpha, max atom move = 1 2.97243e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 85.91 Neigh | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.12 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 2.78 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.11 Other | | 0.1058 | | | 9.07 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 1636774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636774 -390.31074 -390.31074 -233.14204 -162.80415 -38.161567 -498.46042 -390.31074 0 1636800 -390.31553 -390.31553 -9.7219393 -53.647882 17.625985 6.856079 -390.31553 0 1636900 -390.31617 -390.31617 -8.5657119 4.3288861 -14.054115 -15.971907 -390.31617 0 1637000 -390.31619 -390.31619 1.8380951 0.94302891 2.9501938 1.6210626 -390.31619 0 1637100 -390.3162 -390.3162 0.17434806 0.14927041 0.1046557 0.26911808 -390.3162 0 1637200 -390.3162 -390.3162 0.22065802 0.43473368 0.052202848 0.17503753 -390.3162 0 1637300 -390.3162 -390.3162 0.062470579 0.028619823 0.13083265 0.027959263 -390.3162 0 1637400 -390.3162 -390.3162 0.053299855 0.070782314 0.035301884 0.053815366 -390.3162 0 1637500 -390.3162 -390.3162 0.10238398 0.2443649 -0.02748125 0.090268275 -390.3162 0 1637600 -390.3162 -390.3162 0.0013593933 0.0034083676 0.0010946073 -0.00042479499 -390.3162 0 1637700 -390.3162 -390.3162 0.001999364 -0.0020046984 0.0062812456 0.0017215449 -390.3162 0 1637800 -390.3162 -390.3162 0.00022253774 0.00044836543 0.00020069474 1.8553045e-05 -390.3162 0 1637900 -390.3162 -390.3162 -5.859988e-07 2.7014218e-06 -0.00010657787 0.00010211845 -390.3162 0 1638000 -390.3162 -390.3162 1.1213209e-07 9.1916176e-08 1.473526e-07 9.7127489e-08 -390.3162 0 1638093 -390.3162 -390.3162 -8.4178097e-10 -2.6140117e-10 -8.681385e-10 -1.3958032e-09 -390.3162 0 Loop time of 1.37455 on 1 procs for 1319 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.310737042 -390.316195356 -390.316195356 Force two-norm initial, final = 0.649665 2.64063e-12 Force max component initial, final = 0.593966 1.66324e-12 Final line search alpha, max atom move = 1 1.66324e-12 Iterations, force evaluations = 1319 2637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 84.63 Neigh | 0.051409 | 0.051409 | 0.051409 | 0.0 | 3.74 Comm | 0.038972 | 0.038972 | 0.038972 | 0.0 | 2.84 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0014756 | 0.0014756 | 0.0014756 | 0.0 | 0.11 Other | | 0.1192 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 104 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 : 1638093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638093 -390.35251 -390.35251 -361.57998 -230.07212 -79.978252 -774.68958 -390.35251 0 1638100 -390.35923 -390.35923 -72.458171 -53.441309 -99.264239 -64.668963 -390.35923 0 1638200 -390.36404 -390.36404 15.087044 37.18315 7.846545 0.23143727 -390.36404 0 1638300 -390.36407 -390.36407 0.86229296 1.7329296 -0.37100844 1.2249578 -390.36407 0 1638400 -390.36407 -390.36407 -0.13326053 0.052146918 -0.11157914 -0.34034937 -390.36407 0 1638500 -390.36407 -390.36407 -0.085110926 -0.068086791 -0.089133691 -0.098112296 -390.36407 0 1638600 -390.36407 -390.36407 -0.0052577846 -0.0045433662 -0.0071002868 -0.0041297008 -390.36407 0 1638700 -390.36407 -390.36407 -0.001767662 0.00027037541 -0.0047444285 -0.00082893282 -390.36407 0 1638800 -390.36407 -390.36407 -0.00049218348 -0.0034550724 0.0023181874 -0.00033966541 -390.36407 0 1638900 -390.36407 -390.36407 -5.1463585e-06 -2.6045405e-05 1.9884788e-05 -9.2784588e-06 -390.36407 0 1639000 -390.36407 -390.36407 5.7417968e-07 5.4575632e-07 6.3378264e-07 5.4300008e-07 -390.36407 0 1639100 -390.36407 -390.36407 1.9667437e-09 1.411698e-09 3.7274108e-09 7.6112224e-10 -390.36407 0 1639109 -390.36407 -390.36407 -3.0362012e-09 -3.3816734e-09 -2.1648041e-09 -3.5621261e-09 -390.36407 0 Loop time of 1.08727 on 1 procs for 1016 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 = -390.352505423 -390.36407306 -390.36407306 Force two-norm initial, final = 1.00107 7.88765e-12 Force max component initial, final = 0.922558 4.24219e-12 Final line search alpha, max atom move = 1 4.24219e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9149 | 0.9149 | 0.9149 | 0.0 | 84.15 Neigh | 0.042477 | 0.042477 | 0.042477 | 0.0 | 3.91 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 2.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.11 Other | | 0.09719 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 87 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 : 1639109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639109 -390.41836 -390.41836 -266.37493 -64.41115 -87.611759 -647.10187 -390.41836 0 1639200 -390.42426 -390.42426 45.448751 7.8592403 108.1949 20.292113 -390.42426 0 1639300 -390.42433 -390.42433 0.064949081 -0.54877524 0.48409258 0.25952991 -390.42433 0 1639400 -390.42433 -390.42433 1.2408947 0.5503083 1.6573247 1.515051 -390.42433 0 1639500 -390.42433 -390.42433 -0.20881734 -0.23337974 0.045951212 -0.43902351 -390.42433 0 1639600 -390.42433 -390.42433 -0.18727167 -0.17249517 -0.43578541 0.04646557 -390.42433 0 1639700 -390.42433 -390.42433 -0.054590922 -0.0019301701 -0.028122243 -0.13372035 -390.42433 0 1639800 -390.42433 -390.42433 -0.0080660391 -0.0097749021 -0.012310223 -0.0021129927 -390.42433 0 1639900 -390.42433 -390.42433 0.00062197348 -0.0014590162 0.0038893472 -0.00056441059 -390.42433 0 1640000 -390.42433 -390.42433 0.0026110503 0.0019707599 0.0031184886 0.0027439023 -390.42433 0 1640100 -390.42433 -390.42433 0.00016643085 -0.0002574324 0.00039942822 0.00035729673 -390.42433 0 1640200 -390.42433 -390.42433 3.5726362e-07 -1.4106825e-06 5.4668056e-06 -2.9843322e-06 -390.42433 0 1640300 -390.42433 -390.42433 -8.1425601e-07 -6.3055216e-07 -8.4860463e-07 -9.6361123e-07 -390.42433 0 1640370 -390.42433 -390.42433 -3.1291969e-08 -2.6920587e-08 -3.8514145e-08 -2.8441174e-08 -390.42433 0 Loop time of 1.29845 on 1 procs for 1261 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 = -390.418355865 -390.424326851 -390.424326851 Force two-norm initial, final = 0.810986 6.54375e-11 Force max component initial, final = 0.769989 4.58078e-11 Final line search alpha, max atom move = 1 4.58078e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 84.06 Neigh | 0.053567 | 0.053567 | 0.053567 | 0.0 | 4.13 Comm | 0.037749 | 0.037749 | 0.037749 | 0.0 | 2.91 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.11 Other | | 0.114 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 110 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640370 -390.47645 -390.47645 -177.15227 -10.14608 -64.033652 -457.27707 -390.47645 0 1640400 -390.47891 -390.47891 -7.628374 -14.767882 8.3645908 -16.481831 -390.47891 0 1640500 -390.47914 -390.47914 3.9554404 8.694997 -0.1398549 3.3111792 -390.47914 0 1640600 -390.47915 -390.47915 0.075423946 0.57268501 -0.094591983 -0.25182119 -390.47915 0 1640700 -390.47915 -390.47915 0.15624054 0.49321002 0.039466853 -0.063955238 -390.47915 0 1640800 -390.47915 -390.47915 -0.032812248 -0.12504183 -0.088925669 0.11553075 -390.47915 0 1640900 -390.47915 -390.47915 -0.10598474 -0.18179798 -0.028101514 -0.10805472 -390.47915 0 1641000 -390.47915 -390.47915 -0.013033527 -0.022392533 -0.024789515 0.0080814673 -390.47915 0 1641100 -390.47915 -390.47915 0.014602479 0.014635805 0.035061078 -0.0058894474 -390.47915 0 1641200 -390.47915 -390.47915 0.00017477605 0.00029819491 0.00021188562 1.4247612e-05 -390.47915 0 1641300 -390.47915 -390.47915 -2.2775787e-07 -4.0684946e-07 -1.8877223e-05 1.8600799e-05 -390.47915 0 1641400 -390.47915 -390.47915 -9.5695218e-09 -2.2525925e-07 4.6955752e-08 1.4959493e-07 -390.47915 0 1641500 -390.47915 -390.47915 1.765086e-08 1.4904872e-08 1.4314336e-08 2.3733372e-08 -390.47915 0 1641600 -390.47915 -390.47915 -2.3461624e-09 -8.3100231e-10 -3.7858946e-09 -2.4215904e-09 -390.47915 0 1641604 -390.47915 -390.47915 -1.6420005e-09 -1.3610361e-09 -1.6644702e-09 -1.9004953e-09 -390.47915 0 Loop time of 1.28665 on 1 procs for 1234 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476450569 -390.47914891 -390.47914891 Force two-norm initial, final = 0.571638 3.91434e-12 Force max component initial, final = 0.543873 2.26069e-12 Final line search alpha, max atom move = 1 2.26069e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 85.19 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 2.79 Comm | 0.036525 | 0.036525 | 0.036525 | 0.0 | 2.84 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.02 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.11 Other | | 0.1165 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 76 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 : 1641604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641604 -390.51996 -390.51996 -120.08417 -36.256813 -29.250287 -294.74542 -390.51996 0 1641700 -390.52104 -390.52104 17.704529 33.431206 15.379638 4.3027423 -390.52104 0 1641800 -390.52105 -390.52105 0.46201817 1.2084236 -0.31161145 0.48924238 -390.52105 0 1641900 -390.52105 -390.52105 0.24113247 0.055684185 0.3860497 0.28166352 -390.52105 0 1642000 -390.52105 -390.52105 0.072440794 0.17760947 -0.026966027 0.066678943 -390.52105 0 1642079 -390.52105 -390.52105 -0.0073859953 -0.0015986485 0.00083900405 -0.021398341 -390.52105 0 Loop time of 0.525756 on 1 procs for 475 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519963938 -390.521047095 -390.521047095 Force two-norm initial, final = 0.369296 4.46085e-05 Force max component initial, final = 0.350471 2.54458e-05 Final line search alpha, max atom move = 1 2.54458e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43273 | 0.43273 | 0.43273 | 0.0 | 82.31 Neigh | 0.03217 | 0.03217 | 0.03217 | 0.0 | 6.12 Comm | 0.015363 | 0.015363 | 0.015363 | 0.0 | 2.92 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.10 Other | | 0.04486 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 64 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 : 1642079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642079 -390.54723 -390.54723 -36.688071 -9.6872617 20.699519 -121.07647 -390.54723 0 1642100 -390.54738 -390.54738 -2.3590018 -2.5341439 -3.9544203 -0.58844105 -390.54738 0 1642200 -390.54739 -390.54739 0.20383388 0.23325169 0.24993742 0.12831254 -390.54739 0 1642300 -390.54739 -390.54739 0.075853705 0.072201688 0.10891107 0.046448363 -390.54739 0 1642400 -390.54739 -390.54739 0.1605801 0.15808782 0.27257767 0.051074804 -390.54739 0 1642500 -390.54739 -390.54739 0.030032662 0.032249101 0.029674091 0.028174795 -390.54739 0 1642600 -390.54739 -390.54739 0.0014487157 0.00020743873 3.0922155e-05 0.0041077863 -390.54739 0 1642700 -390.54739 -390.54739 0.00047849789 0.0038256582 0.00020137679 -0.0025915413 -390.54739 0 1642800 -390.54739 -390.54739 -1.0229268e-06 -9.4169627e-06 1.1184192e-05 -4.8360097e-06 -390.54739 0 1642805 -390.54739 -390.54739 1.6203961e-05 1.2226162e-05 1.6860332e-05 1.9525388e-05 -390.54739 0 Loop time of 0.749867 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547233317 -390.547394941 -390.547394941 Force two-norm initial, final = 0.151439 7.05854e-08 Force max component initial, final = 0.143944 2.32144e-08 Final line search alpha, max atom move = 1 2.32144e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6476 | 0.6476 | 0.6476 | 0.0 | 86.36 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 1.87 Comm | 0.020729 | 0.020729 | 0.020729 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.11 Other | | 0.06646 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 30 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 : 1642805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642805 -390.55763 -390.55763 48.857956 31.354139 68.157042 47.062686 -390.55763 0 1642900 -390.55769 -390.55769 0.35656481 1.0930274 0.044534904 -0.067867833 -390.55769 0 1642948 -390.55769 -390.55769 0.057888718 0.024857589 0.043057777 0.10575079 -390.55769 0 Loop time of 0.139548 on 1 procs for 143 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.557632606 -390.557691894 -390.557691894 Force two-norm initial, final = 0.108651 0.000151568 Force max component initial, final = 0.0810254 0.000125725 Final line search alpha, max atom move = 1 0.000125725 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1214 | 0.1214 | 0.1214 | 0.0 | 87.00 Neigh | 0.0022547 | 0.0022547 | 0.0022547 | 0.0 | 1.62 Comm | 0.0037427 | 0.0037427 | 0.0037427 | 0.0 | 2.68 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.11 Other | | 0.01197 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1642948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642948 -390.55078 -390.55078 113.10667 36.623971 108.69801 193.99801 -390.55078 0 1643000 -390.55139 -390.55139 9.6173385 12.612635 4.7337297 11.505651 -390.55139 0 1643100 -390.55141 -390.55141 -1.7353558 -2.1308058 -1.9573326 -1.117929 -390.55141 0 1643200 -390.55141 -390.55141 0.84316165 1.0152617 0.75632667 0.75789657 -390.55141 0 1643300 -390.55141 -390.55141 -0.0025436679 -0.01202047 -0.010030288 0.014419754 -390.55141 0 1643400 -390.55141 -390.55141 -0.025774813 -0.055373002 -0.041208837 0.019257401 -390.55141 0 1643500 -390.55141 -390.55141 0.016875931 0.0025003339 0.0052777266 0.042849732 -390.55141 0 1643518 -390.55141 -390.55141 0.017823377 0.0053123809 0.012199333 0.035958416 -390.55141 0 Loop time of 0.595299 on 1 procs for 570 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 = -390.550784874 -390.551412555 -390.551412555 Force two-norm initial, final = 0.281127 4.90893e-05 Force max component initial, final = 0.23064 4.27517e-05 Final line search alpha, max atom move = 1 4.27517e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50988 | 0.50988 | 0.50988 | 0.0 | 85.65 Neigh | 0.013809 | 0.013809 | 0.013809 | 0.0 | 2.32 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 2.81 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.11 Other | | 0.0541 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 1643518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643518 -390.52636 -390.52636 157.06324 10.556463 131.61001 329.02326 -390.52636 0 1643600 -390.52796 -390.52796 -9.0347886 -0.27818925 -19.673222 -7.1529546 -390.52796 0 1643700 -390.52797 -390.52797 1.7292617 2.8565653 0.87520423 1.4560155 -390.52797 0 1643800 -390.52797 -390.52797 0.20493056 0.30863508 0.28481569 0.021340927 -390.52797 0 1643900 -390.52797 -390.52797 -0.020010564 -0.050901089 -0.0057415917 -0.0033890115 -390.52797 0 1644000 -390.52797 -390.52797 -0.0025578217 0.0078731637 -0.008868362 -0.0066782667 -390.52797 0 1644100 -390.52797 -390.52797 -4.7697869e-05 -7.4242343e-05 -2.184463e-05 -4.7006632e-05 -390.52797 0 1644200 -390.52797 -390.52797 -2.5104922e-05 -2.9703175e-05 -3.8643626e-05 -6.9679637e-06 -390.52797 0 1644300 -390.52797 -390.52797 4.0437043e-08 9.6631852e-08 -2.3993031e-08 4.8672308e-08 -390.52797 0 1644400 -390.52797 -390.52797 -1.3103744e-09 -2.1970289e-09 -1.3588854e-09 -3.7520883e-10 -390.52797 0 1644422 -390.52797 -390.52797 2.1411408e-09 3.2746182e-09 3.6743894e-09 -5.2558517e-10 -390.52797 0 Loop time of 0.96608 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526356859 -390.527972287 -390.527972287 Force two-norm initial, final = 0.442432 6.00996e-12 Force max component initial, final = 0.391226 4.36937e-12 Final line search alpha, max atom move = 1 4.36937e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83459 | 0.83459 | 0.83459 | 0.0 | 86.39 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 1.38 Comm | 0.027219 | 0.027219 | 0.027219 | 0.0 | 2.82 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.11 Other | | 0.08968 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 27 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 : 1644422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644422 -390.48714 -390.48714 214.32211 33.871022 130.18437 478.91094 -390.48714 0 1644500 -390.49037 -390.49037 15.375374 37.16372 -5.0032307 13.965634 -390.49037 0 1644600 -390.49045 -390.49045 -3.8717301 -5.1777978 -2.9665488 -3.4708437 -390.49045 0 1644700 -390.49045 -390.49045 0.18077494 -0.15263652 0.38047828 0.31448307 -390.49045 0 1644800 -390.49045 -390.49045 0.010068492 0.011309275 0.008880413 0.010015788 -390.49045 0 1644900 -390.49045 -390.49045 -9.3512015e-07 -2.2402262e-05 -3.0811659e-05 5.040856e-05 -390.49045 0 1645000 -390.49045 -390.49045 -7.3628356e-07 -7.3113225e-07 -7.4532245e-07 -7.3239599e-07 -390.49045 0 1645027 -390.49045 -390.49045 -8.4196369e-07 -8.9092385e-07 -8.1508038e-07 -8.1988684e-07 -390.49045 0 Loop time of 0.664961 on 1 procs for 605 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487139752 -390.490447934 -390.490447934 Force two-norm initial, final = 0.619706 2.00095e-09 Force max component initial, final = 0.569562 1.06002e-09 Final line search alpha, max atom move = 1 1.06002e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55117 | 0.55117 | 0.55117 | 0.0 | 82.89 Neigh | 0.033827 | 0.033827 | 0.033827 | 0.0 | 5.09 Comm | 0.019613 | 0.019613 | 0.019613 | 0.0 | 2.95 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.11 Other | | 0.05948 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 1645027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645027 -390.44438 -390.44438 297.46255 131.89545 115.73314 644.75904 -390.44438 0 1645100 -390.45053 -390.45053 -28.480372 -42.890665 -15.613475 -26.936975 -390.45053 0 1645200 -390.45071 -390.45071 -0.22142386 -0.38828306 -0.10265867 -0.17332984 -390.45071 0 1645300 -390.45071 -390.45071 0.26662034 0.36932643 0.37913058 0.05140402 -390.45071 0 1645400 -390.45071 -390.45071 -0.3693809 -0.45919781 -0.37233005 -0.27661483 -390.45071 0 1645500 -390.45071 -390.45071 0.12095904 0.17709054 -0.083447404 0.26923398 -390.45071 0 1645600 -390.45071 -390.45071 0.17601994 0.14511366 -0.040200708 0.42314688 -390.45071 0 1645700 -390.45071 -390.45071 0.057962868 0.068996609 0.099915654 0.0049763391 -390.45071 0 1645800 -390.45071 -390.45071 0.033346887 0.051146545 0.017046273 0.031847843 -390.45071 0 1645897 -390.45071 -390.45071 -0.0034800472 -0.011150207 0.0035904702 -0.0028804049 -390.45071 0 Loop time of 0.860665 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44437763 -390.450714775 -390.450714775 Force two-norm initial, final = 0.829782 1.55594e-05 Force max component initial, final = 0.767024 1.32708e-05 Final line search alpha, max atom move = 1 1.32708e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73376 | 0.73376 | 0.73376 | 0.0 | 85.26 Neigh | 0.024725 | 0.024725 | 0.024725 | 0.0 | 2.87 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.84 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.11 Other | | 0.07664 | | | 8.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1645897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645897 -390.48102 -390.48102 -55.159245 -34.571889 57.007086 -187.91293 -390.48102 0 1645900 -390.48107 -390.48107 45.067619 39.625932 -25.744913 121.32184 -390.48107 0 1646000 -390.48152 -390.48152 -4.351095 -7.6465744 -3.509451 -1.8972596 -390.48152 0 1646100 -390.48153 -390.48153 -1.3817098 -0.57473532 -1.2757237 -2.2946703 -390.48153 0 1646200 -390.48153 -390.48153 -0.32885657 -0.54776847 -0.46028022 0.021478979 -390.48153 0 1646300 -390.48153 -390.48153 0.075025441 -0.0054470286 0.095438747 0.1350846 -390.48153 0 1646400 -390.48153 -390.48153 0.00096469441 0.0012655615 0.0011948298 0.00043369189 -390.48153 0 1646500 -390.48153 -390.48153 0.00081932801 0.00066654439 -0.00085401197 0.0026454516 -390.48153 0 1646600 -390.48153 -390.48153 1.1209049e-06 -4.0317838e-06 1.6671675e-05 -9.2771764e-06 -390.48153 0 1646700 -390.48153 -390.48153 1.2729545e-08 -4.3140552e-09 9.5773922e-08 -5.3271233e-08 -390.48153 0 1646754 -390.48153 -390.48153 -8.3597684e-09 -4.1104288e-08 1.0848573e-08 5.1764094e-09 -390.48153 0 Loop time of 0.851476 on 1 procs for 857 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 = -390.481023038 -390.481528876 -390.481528876 Force two-norm initial, final = 0.244252 5.22198e-11 Force max component initial, final = 0.223651 4.89177e-11 Final line search alpha, max atom move = 1 4.89177e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71602 | 0.71602 | 0.71602 | 0.0 | 84.09 Neigh | 0.035175 | 0.035175 | 0.035175 | 0.0 | 4.13 Comm | 0.024861 | 0.024861 | 0.024861 | 0.0 | 2.92 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.11 Other | | 0.0743 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 73 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 : 1646754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646754 -390.44306 -390.44306 297.62962 172.60904 72.055661 648.22416 -390.44306 0 1646800 -390.44985 -390.44985 22.553506 8.5621451 35.812908 23.285464 -390.44985 0 1646900 -390.45015 -390.45015 -2.5303151 -2.0139716 -3.8923403 -1.6846334 -390.45015 0 1647000 -390.45015 -390.45015 1.4173262 0.50413678 1.4468764 2.3009656 -390.45015 0 1647100 -390.45015 -390.45015 0.80288002 2.2534145 0.14156567 0.013659901 -390.45015 0 1647200 -390.45015 -390.45015 0.3063229 0.62175082 0.27162104 0.025596838 -390.45015 0 1647300 -390.45015 -390.45015 0.11838137 0.26695431 0.15270841 -0.064518627 -390.45015 0 1647400 -390.45015 -390.45015 0.16930044 -0.040285829 0.3124954 0.23569175 -390.45015 0 1647500 -390.45015 -390.45015 -0.037739714 -0.035296303 -0.037107895 -0.040814944 -390.45015 0 1647600 -390.45015 -390.45015 -0.027644036 -0.095749908 -0.0036693506 0.01648715 -390.45015 0 1647700 -390.45015 -390.45015 -0.020153939 -0.0076810442 -0.028153334 -0.024627439 -390.45015 0 1647800 -390.45015 -390.45015 -0.0073567664 -0.0033009745 -0.0034007102 -0.015368614 -390.45015 0 1647900 -390.45015 -390.45015 0.0014338727 0.001220195 0.0016553983 0.0014260247 -390.45015 0 1648000 -390.45015 -390.45015 3.745542e-07 7.1812965e-07 1.3944773e-07 2.6608523e-07 -390.45015 0 1648100 -390.45015 -390.45015 -7.8161805e-09 -6.3338289e-09 -9.1175208e-09 -7.9971919e-09 -390.45015 0 1648120 -390.45015 -390.45015 -1.301033e-09 -3.9713899e-09 4.994715e-10 -4.3118052e-10 -390.45015 0 Loop time of 1.34941 on 1 procs for 1366 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 = -390.443063164 -390.450154588 -390.450154588 Force two-norm initial, final = 0.835628 7.70854e-12 Force max component initial, final = 0.771423 4.72819e-12 Final line search alpha, max atom move = 1 4.72819e-12 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 86.53 Neigh | 0.020943 | 0.020943 | 0.020943 | 0.0 | 1.55 Comm | 0.037654 | 0.037654 | 0.037654 | 0.0 | 2.79 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.11 Other | | 0.1214 | | | 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: 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 = 56 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 : 1648120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648120 -390.42455 -390.42455 185.36287 100.87039 28.448377 426.76984 -390.42455 0 1648200 -390.42698 -390.42698 -29.14746 -34.873636 -13.595481 -38.973264 -390.42698 0 1648300 -390.42701 -390.42701 -5.0630117 -3.4420968 -8.6819867 -3.0649517 -390.42701 0 1648400 -390.42701 -390.42701 0.060609412 0.055812073 0.014601618 0.11141455 -390.42701 0 1648500 -390.42701 -390.42701 -0.019882971 0.0073675494 -0.020429992 -0.04658647 -390.42701 0 1648600 -390.42701 -390.42701 -0.026100953 -0.028534576 0.061056147 -0.11082443 -390.42701 0 1648654 -390.42701 -390.42701 -0.020812615 0.012494956 -0.045572948 -0.029359853 -390.42701 0 Loop time of 0.597373 on 1 procs for 534 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424547177 -390.427013966 -390.427013966 Force two-norm initial, final = 0.543937 7.26556e-05 Force max component initial, final = 0.508149 5.42826e-05 Final line search alpha, max atom move = 1 5.42826e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49671 | 0.49671 | 0.49671 | 0.0 | 83.15 Neigh | 0.030912 | 0.030912 | 0.030912 | 0.0 | 5.17 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 2.89 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.11 Other | | 0.05174 | | | 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: 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 = 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 : 1648654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648654 -390.39926 -390.39926 38.088843 -36.442446 -3.7494403 154.45841 -390.39926 0 1648700 -390.39954 -390.39954 0.49399242 4.817269 -5.2556324 1.9203407 -390.39954 0 1648800 -390.39955 -390.39955 -0.038856245 -0.02988608 -0.055276491 -0.031406163 -390.39955 0 1648900 -390.39955 -390.39955 -0.08409732 0.13533449 0.17330494 -0.56093139 -390.39955 0 1648911 -390.39955 -390.39955 0.051652398 0.038843963 0.078534495 0.037578735 -390.39955 0 Loop time of 0.303538 on 1 procs for 257 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 = -390.399256887 -390.399546922 -390.399546922 Force two-norm initial, final = 0.196028 0.000121031 Force max component initial, final = 0.18396 9.35414e-05 Final line search alpha, max atom move = 1 9.35414e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25456 | 0.25456 | 0.25456 | 0.0 | 83.86 Neigh | 0.012757 | 0.012757 | 0.012757 | 0.0 | 4.20 Comm | 0.0086007 | 0.0086007 | 0.0086007 | 0.0 | 2.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.12 Other | | 0.0272 | | | 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: 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 = 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 : 1648911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648911 -390.3662 -390.3662 -6.8204089 -85.824933 -7.5434692 72.907175 -390.3662 0 1649000 -390.36624 -390.36624 -0.78510128 -0.43820119 -0.87698103 -1.0401216 -390.36624 0 1649100 -390.36624 -390.36624 -0.70726476 0.031959911 -1.1527357 -1.0010186 -390.36624 0 1649200 -390.36624 -390.36624 -0.13350803 -0.21766216 0.003789999 -0.18665193 -390.36624 0 1649300 -390.36624 -390.36624 0.00075929429 -0.046432508 0.02391561 0.024794781 -390.36624 0 1649400 -390.36624 -390.36624 -5.8908505e-05 -0.0010344511 -0.0018469457 0.0027046713 -390.36624 0 1649500 -390.36624 -390.36624 1.2372062e-05 3.3913347e-05 -9.2463459e-05 9.5666298e-05 -390.36624 0 1649590 -390.36624 -390.36624 1.0110126e-05 1.5287892e-05 1.1405188e-05 3.6372987e-06 -390.36624 0 Loop time of 0.690957 on 1 procs for 679 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 = -390.366195226 -390.366244932 -390.366244932 Force two-norm initial, final = 0.135619 4.26317e-08 Force max component initial, final = 0.102223 1.82106e-08 Final line search alpha, max atom move = 1 1.82106e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60244 | 0.60244 | 0.60244 | 0.0 | 87.19 Neigh | 0.0073631 | 0.0073631 | 0.0073631 | 0.0 | 1.07 Comm | 0.018783 | 0.018783 | 0.018783 | 0.0 | 2.72 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.11 Other | | 0.0615 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1649590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649590 -390.33119 -390.33119 1.4401754 -81.887264 7.1069955 79.100794 -390.33119 0 1649600 -390.33122 -390.33122 -18.456842 -39.135748 1.7551741 -17.989952 -390.33122 0 1649700 -390.33123 -390.33123 -1.455125 -1.9461508 0.40819066 -2.8274148 -390.33123 0 1649800 -390.33123 -390.33123 0.14820927 0.016860734 0.70980709 -0.28204002 -390.33123 0 1649900 -390.33123 -390.33123 -0.062880745 -0.19467044 0.42106247 -0.41503426 -390.33123 0 1650000 -390.33123 -390.33123 -0.011835096 -0.01446026 0.022062596 -0.043107623 -390.33123 0 1650100 -390.33123 -390.33123 -0.0065523275 0.010484366 0.0022052683 -0.032346617 -390.33123 0 1650200 -390.33123 -390.33123 -0.0017554736 -0.0041345785 0.0022928106 -0.003424653 -390.33123 0 1650300 -390.33123 -390.33123 0.0025002405 0.0075285773 0.006132566 -0.0061604217 -390.33123 0 1650400 -390.33123 -390.33123 1.9599532e-05 2.3095553e-06 8.8834662e-05 -3.2345623e-05 -390.33123 0 1650500 -390.33123 -390.33123 2.157805e-07 1.6310939e-06 -1.4616471e-06 4.7789466e-07 -390.33123 0 1650600 -390.33123 -390.33123 -1.1188206e-08 -7.3350277e-08 1.2570653e-07 -8.5920869e-08 -390.33123 0 1650659 -390.33123 -390.33123 -2.5743381e-09 -7.9331573e-09 -4.2806264e-09 4.4907693e-09 -390.33123 0 Loop time of 1.07837 on 1 procs for 1069 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 = -390.331194417 -390.331231207 -390.331231207 Force two-norm initial, final = 0.136313 1.3412e-11 Force max component initial, final = 0.0975316 9.44984e-12 Final line search alpha, max atom move = 1 9.44984e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94329 | 0.94329 | 0.94329 | 0.0 | 87.47 Neigh | 0.0045443 | 0.0045443 | 0.0045443 | 0.0 | 0.42 Comm | 0.029654 | 0.029654 | 0.029654 | 0.0 | 2.75 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.11 Other | | 0.09941 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1650659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650659 -390.3003 -390.3003 30.522367 -46.179127 17.936949 119.80928 -390.3003 0 1650700 -390.30036 -390.30036 1.3620495 3.1944181 3.5400684 -2.648338 -390.30036 0 1650800 -390.30036 -390.30036 -0.048800655 -0.28496774 0.2031424 -0.06457662 -390.30036 0 1650900 -390.30036 -390.30036 -0.076094124 -0.12891014 -0.27325235 0.17388012 -390.30036 0 1651000 -390.30036 -390.30036 -0.0018785347 -0.0079299787 -0.00041709839 0.0027114729 -390.30036 0 1651100 -390.30036 -390.30036 -0.00013454832 -0.00011971751 -0.0001291203 -0.00015480717 -390.30036 0 1651200 -390.30036 -390.30036 -3.5384481e-06 -4.4333582e-06 -3.275784e-06 -2.9062022e-06 -390.30036 0 1651300 -390.30036 -390.30036 -2.5914101e-09 -1.2568846e-09 -9.5247919e-09 3.007446e-09 -390.30036 0 1651400 -390.30036 -390.30036 -2.4572405e-10 -1.2409428e-09 -8.2631404e-10 1.3300847e-09 -390.30036 0 1651447 -390.30036 -390.30036 6.6693991e-10 2.182042e-09 -9.7362373e-10 7.9240144e-10 -390.30036 0 Loop time of 0.80192 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.300295215 -390.300364062 -390.300364062 Force two-norm initial, final = 0.15511 3.166e-12 Force max component initial, final = 0.142699 2.59923e-12 Final line search alpha, max atom move = 1 2.59923e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69993 | 0.69993 | 0.69993 | 0.0 | 87.28 Neigh | 0.0056031 | 0.0056031 | 0.0056031 | 0.0 | 0.70 Comm | 0.021967 | 0.021967 | 0.021967 | 0.0 | 2.74 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.07335 | | | 9.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1651447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651447 -390.27882 -390.27882 69.431934 16.428298 22.224962 169.64254 -390.27882 0 1651500 -390.27895 -390.27895 -2.7242404 3.5547612 -2.6679785 -9.0595038 -390.27895 0 1651600 -390.27896 -390.27896 -0.076090957 -0.11996739 0.046733089 -0.15503857 -390.27896 0 1651700 -390.27896 -390.27896 -0.1282282 -0.10767112 -0.16375371 -0.11325979 -390.27896 0 1651800 -390.27896 -390.27896 0.0047993891 0.03035749 0.010057673 -0.026016996 -390.27896 0 1651900 -390.27896 -390.27896 -0.0045074373 -0.0068195364 0.0020214129 -0.0087241884 -390.27896 0 1651944 -390.27896 -390.27896 -6.5308056e-05 0.00030762301 0.00024612237 -0.00074966954 -390.27896 0 Loop time of 0.534996 on 1 procs for 497 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278822901 -390.278961657 -390.278961657 Force two-norm initial, final = 0.205764 1.35802e-06 Force max component initial, final = 0.202061 8.92889e-07 Final line search alpha, max atom move = 1 8.92889e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45315 | 0.45315 | 0.45315 | 0.0 | 84.70 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 3.19 Comm | 0.01543 | 0.01543 | 0.01543 | 0.0 | 2.88 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.0487 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1651944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651944 -390.2701 -390.2701 105.55174 84.028657 24.224138 208.40244 -390.2701 0 1652000 -390.27031 -390.27031 -18.292907 -16.759913 -32.696329 -5.4224797 -390.27031 0 1652100 -390.27033 -390.27033 0.14203782 0.085301443 0.20032254 0.14048947 -390.27033 0 1652200 -390.27033 -390.27033 -0.26177044 -0.077344966 -0.38213834 -0.32582801 -390.27033 0 1652300 -390.27033 -390.27033 -0.034745011 -0.1199784 0.014423818 0.0013195464 -390.27033 0 1652400 -390.27033 -390.27033 -0.015810025 -0.015646117 -0.024804496 -0.0069794612 -390.27033 0 1652500 -390.27033 -390.27033 -0.0081340777 -0.0094468193 -0.020231244 0.0052758303 -390.27033 0 1652600 -390.27033 -390.27033 -0.0056066323 -0.0081591429 0.00059026521 -0.0092510191 -390.27033 0 1652700 -390.27033 -390.27033 7.1292477e-05 -0.00050705351 -0.00051716537 0.0012380963 -390.27033 0 1652800 -390.27033 -390.27033 -5.4234083e-07 -3.3697758e-06 -2.279439e-06 4.0221923e-06 -390.27033 0 1652900 -390.27033 -390.27033 -1.1939253e-06 -8.9377252e-07 -1.3849609e-06 -1.3030424e-06 -390.27033 0 1653000 -390.27033 -390.27033 1.5318487e-08 8.5039307e-09 1.658589e-08 2.0865641e-08 -390.27033 0 1653100 -390.27033 -390.27033 3.2642849e-09 2.1740908e-09 7.1988885e-10 6.898875e-09 -390.27033 0 1653200 -390.27033 -390.27033 -6.0120628e-11 -1.9673054e-09 2.5534759e-10 1.531596e-09 -390.27033 0 Loop time of 1.30013 on 1 procs for 1256 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 = -390.270104644 -390.270325451 -390.270325451 Force two-norm initial, final = 0.27041 3.10939e-12 Force max component initial, final = 0.248252 2.34368e-12 Final line search alpha, max atom move = 1 2.34368e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 86.71 Neigh | 0.020317 | 0.020317 | 0.020317 | 0.0 | 1.56 Comm | 0.035421 | 0.035421 | 0.035421 | 0.0 | 2.72 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.11 Other | | 0.1154 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 42 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 : 1653200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653200 -390.27431 -390.27431 118.96716 120.53654 27.388175 208.97676 -390.27431 0 1653300 -390.27452 -390.27452 2.6351785 -0.38687264 4.4658768 3.8265313 -390.27452 0 1653400 -390.27453 -390.27453 1.7975224 1.467107 0.92554759 2.9999127 -390.27453 0 1653500 -390.27453 -390.27453 1.0430329 2.2864033 0.57459504 0.26810029 -390.27453 0 1653600 -390.27453 -390.27453 -1.3650576 0.41090474 -1.3257833 -3.1802943 -390.27453 0 1653700 -390.27453 -390.27453 -0.39574167 -0.42966572 -0.89734083 0.13978155 -390.27453 0 1653800 -390.27453 -390.27453 -0.28606307 -0.011293545 -0.44071046 -0.4061852 -390.27453 0 1653900 -390.27453 -390.27453 -0.10733198 -0.16396371 0.0092771444 -0.16730937 -390.27453 0 1654000 -390.27453 -390.27453 -0.049752793 -0.061622479 -0.017197461 -0.07043844 -390.27453 0 1654100 -390.27453 -390.27453 -0.019417138 -0.029409314 -0.016916278 -0.011925822 -390.27453 0 1654200 -390.27453 -390.27453 -0.0017031067 0.0037233043 -0.0039761838 -0.0048564406 -390.27453 0 1654300 -390.27453 -390.27453 -2.8366115e-05 -1.2884029e-05 -5.7466655e-05 -1.4747661e-05 -390.27453 0 1654400 -390.27453 -390.27453 -1.8138805e-08 -8.4219687e-08 7.1619766e-09 2.2641297e-08 -390.27453 0 1654472 -390.27453 -390.27453 -1.5312117e-08 -1.9988574e-08 -1.1267378e-08 -1.46804e-08 -390.27453 0 Loop time of 1.30533 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.274306786 -390.274530423 -390.274530423 Force two-norm initial, final = 0.290321 3.38756e-11 Force max component initial, final = 0.248975 2.38159e-11 Final line search alpha, max atom move = 1 2.38159e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 87.07 Neigh | 0.017165 | 0.017165 | 0.017165 | 0.0 | 1.32 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 2.68 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.11 Other | | 0.115 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1654472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654472 -390.28815 -390.28815 111.49101 120.56342 34.246198 179.66342 -390.28815 0 1654500 -390.28827 -390.28827 -9.5398376 -15.118716 -4.737621 -8.7631758 -390.28827 0 1654600 -390.28831 -390.28831 -1.2490955 -2.969525 0.63076564 -1.4085271 -390.28831 0 1654700 -390.28831 -390.28831 -0.65239044 -0.042751874 -1.2277601 -0.68665934 -390.28831 0 1654800 -390.28831 -390.28831 -0.33155306 -0.19268836 -0.034955524 -0.7670153 -390.28831 0 1654900 -390.28831 -390.28831 0.068260873 0.10640792 0.27020978 -0.17183508 -390.28831 0 1655000 -390.28831 -390.28831 0.021415142 0.050933889 -0.021798557 0.035110094 -390.28831 0 1655100 -390.28831 -390.28831 0.019767914 -0.014794174 -0.0060473978 0.080145313 -390.28831 0 1655200 -390.28831 -390.28831 0.0069701034 0.0083986819 0.0058126419 0.0066989864 -390.28831 0 1655300 -390.28831 -390.28831 2.1435329e-05 -4.9096824e-05 3.6752135e-05 7.6650675e-05 -390.28831 0 1655400 -390.28831 -390.28831 2.9019111e-05 3.2293949e-05 4.1361905e-05 1.3401479e-05 -390.28831 0 1655500 -390.28831 -390.28831 2.8153795e-07 3.1690608e-08 -3.2783207e-07 1.1407553e-06 -390.28831 0 1655562 -390.28831 -390.28831 7.4925517e-09 -9.4976525e-08 1.5297645e-08 1.0215653e-07 -390.28831 0 Loop time of 1.09577 on 1 procs for 1090 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 = -390.2881537 -390.288310876 -390.288310876 Force two-norm initial, final = 0.261806 1.89462e-10 Force max component initial, final = 0.214087 1.21734e-10 Final line search alpha, max atom move = 1 1.21734e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95822 | 0.95822 | 0.95822 | 0.0 | 87.45 Neigh | 0.012316 | 0.012316 | 0.012316 | 0.0 | 1.12 Comm | 0.030183 | 0.030183 | 0.030183 | 0.0 | 2.75 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.11 Other | | 0.09365 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1655562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655562 -390.30643 -390.30643 94.943118 102.01372 48.616957 134.19868 -390.30643 0 1655600 -390.3065 -390.3065 -5.1855988 -6.4946523 -4.1264769 -4.9356672 -390.3065 0 1655700 -390.30651 -390.30651 -0.34719866 0.23790718 -0.48036963 -0.79913352 -390.30651 0 1655800 -390.30651 -390.30651 0.24139905 0.045530346 0.40259672 0.27607008 -390.30651 0 1655900 -390.30651 -390.30651 0.19266044 0.2376397 0.12783744 0.21250418 -390.30651 0 1656000 -390.30651 -390.30651 -0.060443089 0.058724759 -0.058095311 -0.18195872 -390.30651 0 1656100 -390.30651 -390.30651 0.0027913744 -0.0038866429 -0.031713094 0.04397386 -390.30651 0 1656200 -390.30651 -390.30651 0.028156953 0.030270938 0.0064501139 0.047749806 -390.30651 0 1656300 -390.30651 -390.30651 0.0055476601 0.0032316504 0.0045096633 0.0089016666 -390.30651 0 1656400 -390.30651 -390.30651 0.0060162874 0.01711845 0.0062839972 -0.0053535853 -390.30651 0 1656500 -390.30651 -390.30651 0.0024950943 0.0053126297 0.005371744 -0.003199091 -390.30651 0 1656600 -390.30651 -390.30651 0.0030994039 0.0063138275 -0.0033096211 0.0062940053 -390.30651 0 1656700 -390.30651 -390.30651 -7.2666463e-07 -6.1106697e-05 6.66138e-05 -7.6870965e-06 -390.30651 0 1656800 -390.30651 -390.30651 -3.0429225e-08 3.5891832e-07 -3.1662766e-07 -1.3357834e-07 -390.30651 0 1656900 -390.30651 -390.30651 6.6922782e-09 3.3022911e-09 1.1319541e-08 5.4550023e-09 -390.30651 0 1656918 -390.30651 -390.30651 -1.0493563e-09 -6.5478293e-09 -1.1551575e-10 3.5152762e-09 -390.30651 0 Loop time of 1.40143 on 1 procs for 1356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306429382 -390.306509975 -390.306509975 Force two-norm initial, final = 0.209646 9.51741e-12 Force max component initial, final = 0.159937 7.80411e-12 Final line search alpha, max atom move = 1 7.80411e-12 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 87.49 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 1.00 Comm | 0.038668 | 0.038668 | 0.038668 | 0.0 | 2.76 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.11 Other | | 0.1208 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1656918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656918 -390.3237 -390.3237 57.188547 63.728608 55.261502 52.57553 -390.3237 0 1657000 -390.32374 -390.32374 -0.66040021 -0.93138322 0.45616882 -1.5059862 -390.32374 0 1657100 -390.32374 -390.32374 -0.15478085 0.013857071 -0.20712695 -0.27107266 -390.32374 0 1657200 -390.32374 -390.32374 -0.1936611 -0.27771785 -0.19437185 -0.10889359 -390.32374 0 1657300 -390.32374 -390.32374 0.096251623 0.10703239 0.055407818 0.12631466 -390.32374 0 1657400 -390.32374 -390.32374 0.038457936 0.032944534 0.061441973 0.020987301 -390.32374 0 1657460 -390.32374 -390.32374 0.076520502 0.013519001 0.085802212 0.13024029 -390.32374 0 Loop time of 0.56943 on 1 procs for 542 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.3237045 -390.323741793 -390.323741793 Force two-norm initial, final = 0.120475 0.000196385 Force max component initial, final = 0.075961 0.000155248 Final line search alpha, max atom move = 1 0.000155248 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49954 | 0.49954 | 0.49954 | 0.0 | 87.73 Neigh | 0.0034215 | 0.0034215 | 0.0034215 | 0.0 | 0.60 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 2.74 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05011 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1657460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657460 -390.33666 -390.33666 -22.600221 -8.4976672 39.076767 -98.379764 -390.33666 0 1657500 -390.33703 -390.33703 -1.2564814 -1.0953923 1.3326995 -4.0067514 -390.33703 0 1657600 -390.33705 -390.33705 -0.11129202 -0.069640247 -0.1768485 -0.0873873 -390.33705 0 1657700 -390.33705 -390.33705 -0.17645975 0.08473818 -0.31486451 -0.29925293 -390.33705 0 1657779 -390.33705 -390.33705 0.0026486098 -0.0019196114 0.0028145533 0.0070508875 -390.33705 0 Loop time of 0.372395 on 1 procs for 319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.33665736 -390.337049937 -390.337049937 Force two-norm initial, final = 0.139531 1.47245e-05 Force max component initial, final = 0.117271 8.4053e-06 Final line search alpha, max atom move = 1 8.4053e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31347 | 0.31347 | 0.31347 | 0.0 | 84.18 Neigh | 0.014836 | 0.014836 | 0.014836 | 0.0 | 3.98 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 2.82 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.11 Other | | 0.03307 | | | 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: 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 = 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 : 1657779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657779 -390.34783 -390.34783 -178.79147 -141.0436 -6.5229044 -388.80789 -390.34783 0 1657800 -390.35116 -390.35116 -107.99685 -62.464782 -164.97051 -96.555241 -390.35116 0 1657900 -390.35197 -390.35197 -1.3030944 -1.3199813 2.3544697 -4.9437716 -390.35197 0 1658000 -390.35198 -390.35198 -1.1861511 -0.84574103 -1.3835318 -1.3291804 -390.35198 0 1658100 -390.35198 -390.35198 0.36438266 0.97645778 0.023113795 0.093576412 -390.35198 0 1658200 -390.35198 -390.35198 0.016005482 -0.017588151 0.060617463 0.0049871331 -390.35198 0 1658245 -390.35198 -390.35198 -0.00038749275 2.9466133e-05 -0.00086479714 -0.00032714725 -390.35198 0 Loop time of 0.518578 on 1 procs for 466 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.347833793 -390.351979644 -390.351979644 Force two-norm initial, final = 0.513415 2.22374e-06 Force max component initial, final = 0.46343 1.03001e-06 Final line search alpha, max atom move = 1 1.03001e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42568 | 0.42568 | 0.42568 | 0.0 | 82.09 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 6.28 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.97 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.0442 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 70 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 : 1658245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658245 -390.37583 -390.37583 -319.14492 -226.64376 -75.214206 -655.5768 -390.37583 0 1658300 -390.38467 -390.38467 7.2938403 0.32534335 -3.8712813 25.427459 -390.38467 0 1658400 -390.38545 -390.38545 1.6446478 -0.17169432 1.8689485 3.2366892 -390.38545 0 1658500 -390.38547 -390.38547 -1.3894844 -2.4855319 0.15687042 -1.8397918 -390.38547 0 1658600 -390.38547 -390.38547 -0.016779806 -0.010284107 -0.039904556 -0.00015075394 -390.38547 0 1658700 -390.38547 -390.38547 0.11774905 0.21249629 0.11135051 0.029400359 -390.38547 0 1658800 -390.38547 -390.38547 0.10038227 0.14889045 0.026155971 0.1261004 -390.38547 0 1658900 -390.38547 -390.38547 0.083431279 -0.0057250404 0.12047752 0.13554136 -390.38547 0 1658932 -390.38547 -390.38547 0.051249704 0.031933017 0.10068013 0.02113597 -390.38547 0 Loop time of 0.750502 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375829227 -390.385472411 -390.385472411 Force two-norm initial, final = 0.860698 0.000133205 Force max component initial, final = 0.780966 0.000119819 Final line search alpha, max atom move = 1 0.000119819 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6116 | 0.6116 | 0.6116 | 0.0 | 81.49 Neigh | 0.053339 | 0.053339 | 0.053339 | 0.0 | 7.11 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 2.98 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.06226 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658932 -390.42419 -390.42419 -262.74386 -119.28988 -121.59639 -547.34532 -390.42419 0 1659000 -390.42893 -390.42893 -16.28909 -46.809929 0.92313801 -2.9804789 -390.42893 0 1659100 -390.42908 -390.42908 -4.6146226 -6.0930463 -0.97312725 -6.7776941 -390.42908 0 1659200 -390.42908 -390.42908 0.94354248 1.9167548 1.5563632 -0.64249056 -390.42908 0 1659300 -390.42908 -390.42908 0.078025465 0.057028107 0.12758808 0.049460211 -390.42908 0 1659400 -390.42908 -390.42908 0.0064850989 0.01193207 -0.0058133535 0.01333658 -390.42908 0 1659500 -390.42908 -390.42908 -2.6416628e-05 -0.00026443925 0.00032931413 -0.00014412477 -390.42908 0 1659600 -390.42908 -390.42908 -3.1413548e-07 -1.0815513e-06 -3.2423785e-06 3.3815233e-06 -390.42908 0 1659700 -390.42908 -390.42908 2.0115286e-07 1.9824772e-07 1.9811878e-07 2.0709207e-07 -390.42908 0 1659765 -390.42908 -390.42908 8.7015047e-10 9.1627375e-10 1.6858046e-09 8.3730285e-12 -390.42908 0 Loop time of 0.920839 on 1 procs for 833 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424187504 -390.429080014 -390.429080014 Force two-norm initial, final = 0.706863 8.62109e-12 Force max component initial, final = 0.651498 2.07855e-12 Final line search alpha, max atom move = 1 2.07855e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77211 | 0.77211 | 0.77211 | 0.0 | 83.85 Neigh | 0.04158 | 0.04158 | 0.04158 | 0.0 | 4.52 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 2.86 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.11 Other | | 0.0797 | | | 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: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 86 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 : 1659765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659765 -390.46445 -390.46445 -175.20078 -7.2168796 -134.65072 -383.73474 -390.46445 0 1659800 -390.46634 -390.46634 -18.255531 -20.615328 -17.900299 -16.250965 -390.46634 0 1659900 -390.46649 -390.46649 -4.7271677 -9.3974968 0.24728574 -5.031292 -390.46649 0 1660000 -390.4665 -390.4665 -1.1641583 -1.5042922 -1.8817773 -0.10640544 -390.4665 0 1660100 -390.4665 -390.4665 -0.13781102 -0.20601145 0.1601187 -0.36754031 -390.4665 0 1660200 -390.4665 -390.4665 -0.12200051 -0.12935357 -0.082907742 -0.15374022 -390.4665 0 1660300 -390.4665 -390.4665 -0.013599483 -0.029113592 0.033083522 -0.04476838 -390.4665 0 1660400 -390.4665 -390.4665 -0.034587536 -0.049890935 -0.032206688 -0.021664986 -390.4665 0 1660500 -390.4665 -390.4665 0.0044215099 0.013318334 -0.018168957 0.018115154 -390.4665 0 1660600 -390.4665 -390.4665 6.9253303e-05 6.8374323e-05 6.4292491e-05 7.5093094e-05 -390.4665 0 1660700 -390.4665 -390.4665 5.7709348e-08 2.4155893e-07 5.6368915e-07 -6.3212003e-07 -390.4665 0 1660800 -390.4665 -390.4665 -7.1888968e-10 -1.7828543e-09 -1.2340435e-08 1.1966621e-08 -390.4665 0 1660851 -390.4665 -390.4665 1.4718442e-09 2.7081137e-09 -9.1919643e-10 2.6266154e-09 -390.4665 0 Loop time of 1.3944 on 1 procs for 1086 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464446732 -390.466504605 -390.466504605 Force two-norm initial, final = 0.500301 5.15549e-12 Force max component initial, final = 0.456521 3.22022e-12 Final line search alpha, max atom move = 1 3.22022e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 86.29 Neigh | 0.040706 | 0.040706 | 0.040706 | 0.0 | 2.92 Comm | 0.032504 | 0.032504 | 0.032504 | 0.0 | 2.33 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.09 Other | | 0.1164 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 80 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 : 1660851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660851 -390.49003 -390.49003 -127.99122 -9.4134326 -117.70382 -256.85639 -390.49003 0 1660900 -390.49083 -390.49083 11.583079 10.340808 13.266911 11.141518 -390.49083 0 1661000 -390.49087 -390.49087 -0.95416547 -1.9393296 1.1835915 -2.1067582 -390.49087 0 1661100 -390.49087 -390.49087 -0.20616052 0.17300898 -0.673457 -0.11803353 -390.49087 0 1661200 -390.49087 -390.49087 -0.00046504458 0.006742784 0.00025739727 -0.008395315 -390.49087 0 1661203 -390.49087 -390.49087 -0.0001028806 0.0010634533 -0.0028609201 0.001488825 -390.49087 0 Loop time of 0.373243 on 1 procs for 352 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 = -390.490026334 -390.490870332 -390.490870332 Force two-norm initial, final = 0.34633 1.16034e-05 Force max component initial, final = 0.305484 3.40224e-06 Final line search alpha, max atom move = 1 3.40224e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31119 | 0.31119 | 0.31119 | 0.0 | 83.37 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 5.59 Comm | 0.01058 | 0.01058 | 0.01058 | 0.0 | 2.83 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.10 Other | | 0.03015 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 46 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 : 1661203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661203 -390.50104 -390.50104 -80.098093 -26.620645 -86.921718 -126.75192 -390.50104 0 1661300 -390.50121 -390.50121 11.854662 16.101784 14.426896 5.0353044 -390.50121 0 1661400 -390.50121 -390.50121 -0.31193861 -0.51522877 0.33382261 -0.75440966 -390.50121 0 1661500 -390.50121 -390.50121 -0.033221965 0.045379755 0.042793435 -0.18783909 -390.50121 0 1661600 -390.50121 -390.50121 -0.068864995 -0.15375205 -0.095121645 0.04227871 -390.50121 0 1661700 -390.50121 -390.50121 -0.043902711 -0.041781841 -0.013987033 -0.075939257 -390.50121 0 1661800 -390.50121 -390.50121 -0.0093691181 0.0048661016 -0.018280323 -0.014693133 -390.50121 0 1661900 -390.50121 -390.50121 -0.01346004 -0.016236707 0.0053538718 -0.029497283 -390.50121 0 1662000 -390.50121 -390.50121 -0.0022826829 -0.0014198036 -0.0031901459 -0.0022380993 -390.50121 0 1662100 -390.50121 -390.50121 -2.9929896e-05 -3.7937563e-05 -1.4544893e-05 -3.7307232e-05 -390.50121 0 1662108 -390.50121 -390.50121 -0.00017412706 -0.00019417115 8.9128575e-06 -0.0003371229 -390.50121 0 Loop time of 0.937257 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.501035379 -390.501208489 -390.501208489 Force two-norm initial, final = 0.189152 4.66902e-07 Force max component initial, final = 0.150718 4.00851e-07 Final line search alpha, max atom move = 1 4.00851e-07 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81738 | 0.81738 | 0.81738 | 0.0 | 87.21 Neigh | 0.01396 | 0.01396 | 0.01396 | 0.0 | 1.49 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 2.64 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.11 Other | | 0.07997 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1662108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662108 -390.49689 -390.49689 -2.3037327 4.7628101 -46.212595 34.538587 -390.49689 0 1662200 -390.49693 -390.49693 -0.64263822 -0.80842498 -0.29756434 -0.82192535 -390.49693 0 1662300 -390.49693 -390.49693 -0.026426773 -0.25902793 0.23125908 -0.051511472 -390.49693 0 1662400 -390.49693 -390.49693 -0.013198256 -0.25918684 0.085849197 0.13374288 -390.49693 0 1662500 -390.49693 -390.49693 0.014258181 0.052776207 0.0082783167 -0.018279979 -390.49693 0 1662600 -390.49693 -390.49693 0.046012391 0.073642858 0.035604061 0.028790255 -390.49693 0 1662700 -390.49693 -390.49693 0.011922304 -0.014127395 0.022078768 0.027815538 -390.49693 0 1662800 -390.49693 -390.49693 0.023797441 0.037252475 0.019289421 0.014850427 -390.49693 0 1662900 -390.49693 -390.49693 -0.00051404771 -0.00063634463 -0.00035780317 -0.00054799535 -390.49693 0 1663000 -390.49693 -390.49693 -1.749933e-06 5.504513e-07 -3.7177498e-06 -2.0825004e-06 -390.49693 0 1663100 -390.49693 -390.49693 -9.8171142e-08 -1.4086616e-07 -7.3834561e-08 -7.9812705e-08 -390.49693 0 1663200 -390.49693 -390.49693 1.1634391e-09 7.57408e-10 7.2762259e-10 2.0052867e-09 -390.49693 0 1663270 -390.49693 -390.49693 -1.1143863e-10 -7.1941726e-10 -1.870695e-10 5.7217088e-10 -390.49693 0 Loop time of 1.16503 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49688824 -390.496929234 -390.496929234 Force two-norm initial, final = 0.0725047 3.16574e-12 Force max component initial, final = 0.054944 8.55332e-13 Final line search alpha, max atom move = 1 8.55332e-13 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 88.42 Neigh | 0.0033133 | 0.0033133 | 0.0033133 | 0.0 | 0.28 Comm | 0.030174 | 0.030174 | 0.030174 | 0.0 | 2.59 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.11 Other | | 0.09995 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1663270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663270 -390.47649 -390.47649 83.835273 39.488882 -0.79705166 212.81399 -390.47649 0 1663300 -390.47715 -390.47715 3.4800213 -6.8262776 12.367917 4.8984244 -390.47715 0 1663400 -390.47719 -390.47719 -0.26244784 -0.27424556 -0.17928801 -0.33380994 -390.47719 0 1663500 -390.47719 -390.47719 -0.014045549 -0.012139293 -0.0011992192 -0.028798134 -390.47719 0 1663600 -390.47719 -390.47719 -0.026232903 -0.05902314 -0.036818654 0.017143085 -390.47719 0 1663700 -390.47719 -390.47719 -4.3803268e-05 -0.0017310675 0.0024516951 -0.00085203744 -390.47719 0 1663800 -390.47719 -390.47719 -7.903146e-07 -8.9822459e-06 -7.1545322e-06 1.3765834e-05 -390.47719 0 1663888 -390.47719 -390.47719 -7.5590754e-09 1.8516185e-08 -1.0165067e-07 6.0457256e-08 -390.47719 0 Loop time of 0.612923 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476486135 -390.47719019 -390.47719019 Force two-norm initial, final = 0.272871 8.29835e-10 Force max component initial, final = 0.253023 1.94011e-10 Final line search alpha, max atom move = 1 1.94011e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52766 | 0.52766 | 0.52766 | 0.0 | 86.09 Neigh | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.67 Comm | 0.016686 | 0.016686 | 0.016686 | 0.0 | 2.72 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.05139 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1663888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663888 -390.44094 -390.44094 143.85281 14.456379 34.079642 383.02242 -390.44094 0 1663900 -390.44271 -390.44271 4.5055613 -9.5487651 -6.9946752 30.060124 -390.44271 0 1664000 -390.44298 -390.44298 14.974683 22.945574 11.296942 10.681533 -390.44298 0 1664100 -390.44298 -390.44298 -0.024432681 -0.049874648 -0.13299248 0.10956909 -390.44298 0 1664200 -390.44298 -390.44298 0.18160689 0.18294718 0.40050559 -0.038632094 -390.44298 0 1664300 -390.44298 -390.44298 -0.048740756 -0.026644196 -0.050296268 -0.069281804 -390.44298 0 1664332 -390.44298 -390.44298 -0.052977003 -0.0045584075 -0.11755123 -0.036821366 -390.44298 0 Loop time of 0.499032 on 1 procs for 444 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 = -390.440935259 -390.442983613 -390.442983613 Force two-norm initial, final = 0.482705 0.00016107 Force max component initial, final = 0.455442 0.000139802 Final line search alpha, max atom move = 1 0.000139802 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40543 | 0.40543 | 0.40543 | 0.0 | 81.24 Neigh | 0.03724 | 0.03724 | 0.03724 | 0.0 | 7.46 Comm | 0.014787 | 0.014787 | 0.014787 | 0.0 | 2.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.10 Other | | 0.04097 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 74 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 : 1664332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664332 -390.39431 -390.39431 217.67692 18.401388 66.911906 567.71746 -390.39431 0 1664400 -390.39866 -390.39866 -23.48264 2.5212724 2.5897152 -75.558908 -390.39866 0 1664500 -390.39873 -390.39873 -0.97157219 -1.3493332 -1.2822043 -0.28317907 -390.39873 0 1664600 -390.39873 -390.39873 -0.95263088 -1.058052 -1.2179976 -0.581843 -390.39873 0 1664700 -390.39873 -390.39873 5.5615027 7.6523367 2.0017806 7.0303909 -390.39873 0 1664800 -390.39873 -390.39873 0.66746551 0.40722156 1.0178148 0.57736021 -390.39873 0 1664900 -390.39873 -390.39873 0.43252893 0.72285521 0.50770245 0.067029126 -390.39873 0 1665000 -390.39873 -390.39873 0.291785 0.12428483 0.24428115 0.50678901 -390.39873 0 1665100 -390.39873 -390.39873 0.010019289 0.00098693281 0.014536561 0.014534373 -390.39873 0 1665200 -390.39873 -390.39873 0.0014018072 -0.0041919405 0.0030827677 0.0053145945 -390.39873 0 1665300 -390.39873 -390.39873 -7.5502781e-05 -0.00021039525 2.3374519e-05 -3.948761e-05 -390.39873 0 1665400 -390.39873 -390.39873 6.7620306e-06 7.4108891e-06 8.6526904e-06 4.2225123e-06 -390.39873 0 1665500 -390.39873 -390.39873 4.6278368e-09 3.4422883e-09 4.5388923e-09 5.9023296e-09 -390.39873 0 1665522 -390.39873 -390.39873 -4.6948739e-09 -4.311452e-09 -4.2527352e-09 -5.5204345e-09 -390.39873 0 Loop time of 1.27056 on 1 procs for 1190 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 = -390.394308945 -390.398729304 -390.398729304 Force two-norm initial, final = 0.714404 1.24206e-11 Force max component initial, final = 0.675184 6.56452e-12 Final line search alpha, max atom move = 1 6.56452e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 84.97 Neigh | 0.044492 | 0.044492 | 0.044492 | 0.0 | 3.50 Comm | 0.035566 | 0.035566 | 0.035566 | 0.0 | 2.80 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0013838 | 0.0013838 | 0.0013838 | 0.0 | 0.11 Other | | 0.1093 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 92 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 : 1665522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665522 -390.34772 -390.34772 335.50861 146.18275 96.699502 763.64358 -390.34772 0 1665600 -390.35622 -390.35622 13.930313 -24.313966 52.577385 13.527521 -390.35622 0 1665700 -390.35636 -390.35636 0.71430471 1.6625257 -0.048702086 0.52909046 -390.35636 0 1665800 -390.35636 -390.35636 0.15464284 0.14585419 0.18719134 0.130883 -390.35636 0 1665900 -390.35636 -390.35636 0.27423317 0.17821567 0.27216997 0.37231389 -390.35636 0 1666000 -390.35636 -390.35636 0.093489532 0.077613608 0.13178327 0.071071719 -390.35636 0 1666100 -390.35636 -390.35636 0.021169476 0.04348782 0.029600262 -0.0095796527 -390.35636 0 1666200 -390.35636 -390.35636 -6.092699e-05 -7.7973523e-05 -0.00021734037 0.00011253293 -390.35636 0 1666300 -390.35636 -390.35636 3.0893306e-05 2.6305492e-05 3.151974e-05 3.4854685e-05 -390.35636 0 1666400 -390.35636 -390.35636 -7.7763138e-08 -4.092767e-08 -1.4789234e-07 -4.44694e-08 -390.35636 0 1666500 -390.35636 -390.35636 -1.2996921e-08 -7.1626262e-08 7.2945709e-08 -4.0310211e-08 -390.35636 0 1666575 -390.35636 -390.35636 1.096002e-09 9.7692232e-10 8.8358774e-10 1.427496e-09 -390.35636 0 Loop time of 1.13597 on 1 procs for 1053 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 = -390.347720202 -390.356361836 -390.356361836 Force two-norm initial, final = 0.974819 2.88673e-12 Force max component initial, final = 0.90847 1.69815e-12 Final line search alpha, max atom move = 1 1.69815e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95655 | 0.95655 | 0.95655 | 0.0 | 84.21 Neigh | 0.048439 | 0.048439 | 0.048439 | 0.0 | 4.26 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 2.82 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.10 Other | | 0.09755 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666575 -390.31939 -390.31939 362.13783 226.43831 103.45677 756.5184 -390.31939 0 1666600 -390.32712 -390.32712 -119.12063 -137.35031 -31.702478 -188.3091 -390.32712 0 1666700 -390.32759 -390.32759 -6.5397332 -7.3591367 -5.9191745 -6.3408882 -390.32759 0 1666800 -390.32761 -390.32761 -0.49708052 -1.3681041 -0.67700095 0.55386344 -390.32761 0 1666900 -390.32761 -390.32761 -0.17937028 -0.26538309 -0.11005932 -0.16266841 -390.32761 0 1667000 -390.32761 -390.32761 0.025388334 -0.059977457 0.027984654 0.10815781 -390.32761 0 1667100 -390.32761 -390.32761 0.032583839 0.041863673 0.041016941 0.014870902 -390.32761 0 1667200 -390.32761 -390.32761 0.019896468 0.02855546 0.013253195 0.01788075 -390.32761 0 1667300 -390.32761 -390.32761 -0.0036015781 0.005243423 -0.00023978735 -0.01580837 -390.32761 0 1667400 -390.32761 -390.32761 2.4779233e-05 -0.00027338423 -5.3933515e-05 0.00040165544 -390.32761 0 1667500 -390.32761 -390.32761 2.947722e-06 9.8485537e-06 -7.4500521e-06 6.4446644e-06 -390.32761 0 1667559 -390.32761 -390.32761 -8.1152637e-06 -8.6945042e-06 -1.6968362e-05 1.3170749e-06 -390.32761 0 Loop time of 1.0661 on 1 procs for 984 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 = -390.319393029 -390.327611698 -390.327611698 Force two-norm initial, final = 0.988748 2.28251e-08 Force max component initial, final = 0.900483 2.02087e-08 Final line search alpha, max atom move = 1 2.02087e-08 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90286 | 0.90286 | 0.90286 | 0.0 | 84.69 Neigh | 0.039771 | 0.039771 | 0.039771 | 0.0 | 3.73 Comm | 0.030001 | 0.030001 | 0.030001 | 0.0 | 2.81 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.11 Other | | 0.09214 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 1667559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667559 -390.29827 -390.29827 205.06795 95.004816 78.838613 441.36042 -390.29827 0 1667600 -390.30084 -390.30084 -11.509136 -40.119247 13.740977 -8.1491384 -390.30084 0 1667700 -390.30096 -390.30096 0.84572779 0.83224943 0.80294946 0.90198448 -390.30096 0 1667800 -390.30096 -390.30096 0.20194488 0.31148938 0.36442133 -0.070076062 -390.30096 0 1667900 -390.30096 -390.30096 0.30429927 0.15002793 0.35848594 0.40438394 -390.30096 0 1668000 -390.30096 -390.30096 0.059110422 0.038627872 0.017624554 0.12107884 -390.30096 0 1668100 -390.30096 -390.30096 0.097775528 0.19901351 0.13352015 -0.039207073 -390.30096 0 1668200 -390.30096 -390.30096 0.0036962345 0.0051202226 -0.00026948608 0.006237967 -390.30096 0 1668300 -390.30096 -390.30096 -1.1831249e-05 -7.1152843e-05 -0.0001649078 0.0002005669 -390.30096 0 1668400 -390.30096 -390.30096 8.0325909e-08 7.2098734e-08 8.7376409e-08 8.1502584e-08 -390.30096 0 1668497 -390.30096 -390.30096 -1.0612782e-09 -2.1821401e-09 7.4962253e-10 -1.7513172e-09 -390.30096 0 Loop time of 0.991735 on 1 procs for 938 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 = -390.298266599 -390.300959037 -390.300959037 Force two-norm initial, final = 0.571186 4.25579e-12 Force max component initial, final = 0.525636 2.59958e-12 Final line search alpha, max atom move = 1 2.59958e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85178 | 0.85178 | 0.85178 | 0.0 | 85.89 Neigh | 0.025749 | 0.025749 | 0.025749 | 0.0 | 2.60 Comm | 0.027073 | 0.027073 | 0.027073 | 0.0 | 2.73 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.11 Other | | 0.08588 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 52 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 : 1668497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668497 -390.26752 -390.26752 155.22922 34.280234 75.170754 356.23668 -390.26752 0 1668500 -390.26766 -390.26766 181.93596 169.95903 161.4388 214.41006 -390.26766 0 1668600 -390.26912 -390.26912 0.45025298 6.4476301 1.5580216 -6.6548928 -390.26912 0 1668700 -390.26913 -390.26913 0.38209693 0.16635635 0.018555302 0.96137914 -390.26913 0 1668800 -390.26913 -390.26913 0.29165141 0.15384234 0.0091895903 0.71192231 -390.26913 0 1668900 -390.26913 -390.26913 0.12605828 0.068199166 0.43263529 -0.12265962 -390.26913 0 1669000 -390.26913 -390.26913 0.010951096 0.0051748503 0.01414763 0.013530808 -390.26913 0 1669100 -390.26913 -390.26913 4.0462725e-05 -0.00010312978 0.0005037633 -0.00027924535 -390.26913 0 1669200 -390.26913 -390.26913 2.100869e-05 2.8603808e-05 9.5947255e-06 2.4827536e-05 -390.26913 0 1669300 -390.26913 -390.26913 2.8187401e-07 2.7109738e-07 3.2521417e-07 2.4931049e-07 -390.26913 0 1669400 -390.26913 -390.26913 -7.4146088e-09 -6.2250452e-09 -8.4165851e-09 -7.6021961e-09 -390.26913 0 1669418 -390.26913 -390.26913 3.1371713e-09 -1.2527881e-08 8.9587007e-09 1.2980694e-08 -390.26913 0 Loop time of 0.998931 on 1 procs for 921 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 = -390.267519632 -390.269131865 -390.269131865 Force two-norm initial, final = 0.454079 2.4143e-11 Force max component initial, final = 0.424377 1.54635e-11 Final line search alpha, max atom move = 1 1.54635e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85957 | 0.85957 | 0.85957 | 0.0 | 86.05 Neigh | 0.024752 | 0.024752 | 0.024752 | 0.0 | 2.48 Comm | 0.02687 | 0.02687 | 0.02687 | 0.0 | 2.69 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.11 Other | | 0.08643 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 50 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 : 1669418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669418 -390.23229 -390.23229 155.37262 38.555773 76.77541 350.78668 -390.23229 0 1669500 -390.2337 -390.2337 0.37367919 -4.3837499 4.335609 1.1691785 -390.2337 0 1669600 -390.23372 -390.23372 -0.43891832 -1.2279055 -0.24144395 0.1525945 -390.23372 0 1669700 -390.23372 -390.23372 -0.049694377 -0.044228353 -0.018891518 -0.085963261 -390.23372 0 1669800 -390.23372 -390.23372 -0.089984911 -0.079602854 -0.26954326 0.079191382 -390.23372 0 1669900 -390.23372 -390.23372 -0.010588877 -0.012018782 0.0059882697 -0.02573612 -390.23372 0 1670000 -390.23372 -390.23372 -0.025848417 -0.021421615 -0.03320427 -0.022919367 -390.23372 0 1670100 -390.23372 -390.23372 -0.0070422474 -0.0070972999 -0.0098135332 -0.0042159089 -390.23372 0 1670113 -390.23372 -390.23372 0.0034313683 0.0057026428 0.005214884 -0.0006234218 -390.23372 0 Loop time of 0.753328 on 1 procs for 695 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.232293236 -390.233716714 -390.233716714 Force two-norm initial, final = 0.445287 1.43775e-05 Force max component initial, final = 0.417974 6.79658e-06 Final line search alpha, max atom move = 1 6.79658e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62756 | 0.62756 | 0.62756 | 0.0 | 83.30 Neigh | 0.041449 | 0.041449 | 0.041449 | 0.0 | 5.50 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 2.82 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.06216 | | | 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: 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 = 80 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 : 1670113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670113 -390.19803 -390.19803 159.21108 66.990422 70.848624 339.7942 -390.19803 0 1670200 -390.19931 -390.19931 -9.5404358 10.334293 -19.453926 -19.501675 -390.19931 0 1670300 -390.19933 -390.19933 0.068184812 0.11372917 0.16603343 -0.07520817 -390.19933 0 1670400 -390.19933 -390.19933 -0.18648063 -0.036188004 -0.23280652 -0.29044736 -390.19933 0 1670500 -390.19933 -390.19933 -0.53287394 -0.83536256 -0.19922764 -0.56403162 -390.19933 0 1670600 -390.19933 -390.19933 0.00070891001 -0.00064111678 -0.0013262425 0.0040940893 -390.19933 0 1670700 -390.19933 -390.19933 0.00034337162 -0.00030936058 0.00031248896 0.0010269865 -390.19933 0 1670800 -390.19933 -390.19933 0.00094661473 0.0012514786 0.00079681128 0.00079155428 -390.19933 0 1670900 -390.19933 -390.19933 -1.4619065e-05 8.2454733e-06 -1.798268e-05 -3.411999e-05 -390.19933 0 1671000 -390.19933 -390.19933 6.3394508e-09 2.2376069e-09 -3.5980036e-09 2.0378749e-08 -390.19933 0 1671098 -390.19933 -390.19933 -3.7749366e-09 8.4652487e-10 -8.8491234e-09 -3.3222113e-09 -390.19933 0 Loop time of 1.02167 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.198025443 -390.199327092 -390.199327092 Force two-norm initial, final = 0.433658 1.19492e-11 Force max component initial, final = 0.404966 1.05491e-11 Final line search alpha, max atom move = 1 1.05491e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87266 | 0.87266 | 0.87266 | 0.0 | 85.41 Neigh | 0.031351 | 0.031351 | 0.031351 | 0.0 | 3.07 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 2.77 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.11 Other | | 0.08811 | | | 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: 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 = 72 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 : 1671098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671098 -390.17017 -390.17017 157.50846 102.3412 57.041557 313.1426 -390.17017 0 1671100 -390.17023 -390.17023 -15.201326 -4.5326852 0.70912221 -41.780416 -390.17023 0 1671200 -390.17122 -390.17122 -0.35330914 5.0952456 -5.1922149 -0.96295809 -390.17122 0 1671300 -390.17123 -390.17123 0.10132548 -0.37106071 0.60713461 0.067902547 -390.17123 0 1671400 -390.17123 -390.17123 0.31239676 0.52264016 -0.19203045 0.60658056 -390.17123 0 1671500 -390.17123 -390.17123 -0.083786896 -0.27916179 -0.016658056 0.044459155 -390.17123 0 1671600 -390.17123 -390.17123 -0.066803021 -0.061187565 -0.074990389 -0.064231107 -390.17123 0 1671633 -390.17123 -390.17123 -0.0064704909 0.00322317 -0.015186132 -0.0074485108 -390.17123 0 Loop time of 0.552351 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.170171958 -390.171230038 -390.171230038 Force two-norm initial, final = 0.407461 4.22041e-05 Force max component initial, final = 0.373295 1.81091e-05 Final line search alpha, max atom move = 1 1.81091e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46683 | 0.46683 | 0.46683 | 0.0 | 84.52 Neigh | 0.022654 | 0.022654 | 0.022654 | 0.0 | 4.10 Comm | 0.015426 | 0.015426 | 0.015426 | 0.0 | 2.79 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.10 Other | | 0.04675 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1671633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671633 -390.15289 -390.15289 135.20582 114.13001 33.905247 257.5822 -390.15289 0 1671700 -390.15348 -390.15348 7.6260693 11.816915 6.7731029 4.2881902 -390.15348 0 1671800 -390.1535 -390.1535 -0.9486166 -0.30412494 -2.0588041 -0.4829208 -390.1535 0 1671900 -390.1535 -390.1535 -0.67666465 -0.0086689607 -0.57757204 -1.443753 -390.1535 0 1672000 -390.1535 -390.1535 0.42744232 0.50498877 0.38913067 0.38820751 -390.1535 0 1672100 -390.1535 -390.1535 -0.36199323 -0.48695548 -0.25378524 -0.34523897 -390.1535 0 1672200 -390.1535 -390.1535 -0.24716896 -0.48266729 -0.045354848 -0.21348473 -390.1535 0 1672300 -390.1535 -390.1535 -0.10135142 -0.070865647 -0.074187361 -0.15900126 -390.1535 0 1672400 -390.1535 -390.1535 0.35662654 0.52930226 0.26236116 0.27821621 -390.1535 0 1672500 -390.1535 -390.1535 0.031299919 -0.0062891511 0.060334825 0.039854084 -390.1535 0 1672600 -390.1535 -390.1535 0.010566383 0.020887454 -0.0025556951 0.01336739 -390.1535 0 1672630 -390.1535 -390.1535 0.0060366524 -0.0033733731 0.020458909 0.0010244217 -390.1535 0 Loop time of 1.01257 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.152886106 -390.153504534 -390.153504534 Force two-norm initial, final = 0.343084 2.68963e-05 Force max component initial, final = 0.307143 2.44031e-05 Final line search alpha, max atom move = 1 2.44031e-05 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87381 | 0.87381 | 0.87381 | 0.0 | 86.30 Neigh | 0.021856 | 0.021856 | 0.021856 | 0.0 | 2.16 Comm | 0.027835 | 0.027835 | 0.027835 | 0.0 | 2.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.11 Other | | 0.08781 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 44 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 : 1672630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672630 -390.14746 -390.14746 75.059729 71.189222 2.61342 151.37654 -390.14746 0 1672700 -390.14759 -390.14759 3.2390526 7.2823147 -0.78516172 3.2200049 -390.14759 0 1672800 -390.14759 -390.14759 -1.0060851 -1.5770458 0.0029252912 -1.4441349 -390.14759 0 1672900 -390.14759 -390.14759 -0.7572842 -0.33453928 -1.7464512 -0.19086212 -390.14759 0 1673000 -390.14759 -390.14759 0.079721012 0.17003776 0.1298877 -0.060762421 -390.14759 0 1673100 -390.14759 -390.14759 -0.033643704 -0.022671607 -0.042577122 -0.035682384 -390.14759 0 1673200 -390.14759 -390.14759 -0.0013974948 0.0023107283 -0.0049600036 -0.0015432092 -390.14759 0 1673300 -390.14759 -390.14759 -0.0013976712 -0.0011948936 -0.0016221272 -0.0013759929 -390.14759 0 1673400 -390.14759 -390.14759 7.8624148e-05 8.4520759e-05 6.470848e-05 8.6643205e-05 -390.14759 0 1673500 -390.14759 -390.14759 -6.3061546e-10 -4.2876031e-09 1.6568091e-09 7.3894763e-10 -390.14759 0 1673600 -390.14759 -390.14759 6.4750122e-09 1.1509307e-08 1.9798801e-10 7.7177413e-09 -390.14759 0 1673677 -390.14759 -390.14759 1.5188477e-09 1.4218321e-09 -1.7764239e-12 3.1364875e-09 -390.14759 0 Loop time of 1.08243 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.147456648 -390.147593973 -390.147593973 Force two-norm initial, final = 0.200571 5.38263e-12 Force max component initial, final = 0.180544 3.74084e-12 Final line search alpha, max atom move = 1 3.74084e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93628 | 0.93628 | 0.93628 | 0.0 | 86.50 Neigh | 0.018788 | 0.018788 | 0.018788 | 0.0 | 1.74 Comm | 0.029534 | 0.029534 | 0.029534 | 0.0 | 2.73 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.11 Other | | 0.09647 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 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 : 1673677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673677 -390.15292 -390.15292 -0.033554642 3.2268722 -24.87533 21.547794 -390.15292 0 1673700 -390.15298 -390.15298 -0.26468838 -0.24416824 -0.092358003 -0.45753889 -390.15298 0 1673800 -390.15298 -390.15298 -0.023596399 -0.022444389 -0.021172709 -0.027172098 -390.15298 0 1673900 -390.15298 -390.15298 0.0050566097 0.0273288 0.02116041 -0.033319381 -390.15298 0 1674000 -390.15298 -390.15298 -0.025095083 -0.025635156 -0.024593498 -0.025056597 -390.15298 0 1674100 -390.15298 -390.15298 -0.00077504419 -0.00061368805 -0.00087635092 -0.00083509361 -390.15298 0 1674114 -390.15298 -390.15298 -7.5959426e-06 -1.1819673e-05 -1.0636344e-05 -3.3181116e-07 -390.15298 0 Loop time of 0.457265 on 1 procs for 437 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.152922755 -390.152981156 -390.152981156 Force two-norm initial, final = 0.0479135 1.42604e-07 Force max component initial, final = 0.0296719 3.04814e-08 Final line search alpha, max atom move = 1 3.04814e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39804 | 0.39804 | 0.39804 | 0.0 | 87.05 Neigh | 0.0050929 | 0.0050929 | 0.0050929 | 0.0 | 1.11 Comm | 0.012298 | 0.012298 | 0.012298 | 0.0 | 2.69 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.11 Other | | 0.04125 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1674114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674114 -390.16807 -390.16807 -58.552826 -43.396918 -41.79968 -90.461881 -390.16807 0 1674200 -390.16847 -390.16847 -3.6205157 -10.066245 4.3422038 -5.1375061 -390.16847 0 1674300 -390.16847 -390.16847 0.027491457 -0.076571322 0.25229407 -0.093248373 -390.16847 0 1674400 -390.16847 -390.16847 -0.036002635 -0.038655202 -0.037077776 -0.032274927 -390.16847 0 1674500 -390.16847 -390.16847 -0.012944647 -0.016781323 -0.01501549 -0.0070371274 -390.16847 0 1674600 -390.16847 -390.16847 8.0588307e-05 -0.00029010913 0.00061188099 -8.0006931e-05 -390.16847 0 1674658 -390.16847 -390.16847 0.00015133682 0.00012053851 0.00018157478 0.00015189716 -390.16847 0 Loop time of 0.589495 on 1 procs for 544 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.168069745 -390.168467997 -390.168467997 Force two-norm initial, final = 0.143142 3.56783e-07 Force max component initial, final = 0.107903 2.16557e-07 Final line search alpha, max atom move = 1 2.16557e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50192 | 0.50192 | 0.50192 | 0.0 | 85.14 Neigh | 0.017583 | 0.017583 | 0.017583 | 0.0 | 2.98 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.11 Other | | 0.05269 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 40 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 : 1674658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674658 -390.19094 -390.19094 -89.440015 -51.370096 -46.277189 -170.67276 -390.19094 0 1674700 -390.19171 -390.19171 -11.330693 -26.79031 -7.9558574 0.75408898 -390.19171 0 1674800 -390.19174 -390.19174 -2.8652468 -3.0180419 -2.7202876 -2.8574109 -390.19174 0 1674900 -390.19174 -390.19174 -0.222563 -0.23157588 -0.22598245 -0.21013067 -390.19174 0 1675000 -390.19174 -390.19174 -0.011576528 0.0020276643 0.0022197029 -0.038976951 -390.19174 0 1675100 -390.19174 -390.19174 0.071454804 0.096877285 -0.0057312911 0.12321842 -390.19174 0 1675200 -390.19174 -390.19174 0.013922249 0.059817416 -0.032124907 0.014074239 -390.19174 0 1675300 -390.19174 -390.19174 0.011661738 0.015731419 0.0078163889 0.011437407 -390.19174 0 1675400 -390.19174 -390.19174 -0.00072572321 -0.0012845339 5.154027e-05 -0.00094417599 -390.19174 0 1675500 -390.19174 -390.19174 -7.9750518e-05 -7.4044213e-05 -6.9625803e-05 -9.5581538e-05 -390.19174 0 1675600 -390.19174 -390.19174 -4.3723152e-06 -5.8465334e-06 -1.4766845e-06 -5.7937276e-06 -390.19174 0 1675700 -390.19174 -390.19174 -1.9989942e-07 6.8919721e-07 -1.4362813e-06 1.4738582e-07 -390.19174 0 1675800 -390.19174 -390.19174 4.4699883e-10 5.9224323e-09 -3.6143072e-09 -9.6712859e-10 -390.19174 0 1675900 -390.19174 -390.19174 -1.7973926e-09 -7.3893581e-09 6.9377584e-09 -4.9405782e-09 -390.19174 0 1675988 -390.19174 -390.19174 1.6005928e-09 1.2934084e-09 2.2435867e-09 1.2647833e-09 -390.19174 0 Loop time of 1.3615 on 1 procs for 1330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.190935015 -390.191740891 -390.191740891 Force two-norm initial, final = 0.235024 3.62017e-12 Force max component initial, final = 0.203552 2.67533e-12 Final line search alpha, max atom move = 1 2.67533e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1808 | 1.1808 | 1.1808 | 0.0 | 86.73 Neigh | 0.023919 | 0.023919 | 0.023919 | 0.0 | 1.76 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 2.80 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0014956 | 0.0014956 | 0.0014956 | 0.0 | 0.11 Other | | 0.117 | | | 8.59 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 1675988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675988 -390.21826 -390.21826 -102.31204 -39.546184 -45.130139 -222.2598 -390.21826 0 1676000 -390.21918 -390.21918 -3.3200236 -19.880366 -18.965818 28.886113 -390.21918 0 1676100 -390.21933 -390.21933 0.0032644463 -0.43205651 0.021865549 0.4199843 -390.21933 0 1676200 -390.21934 -390.21934 0.46132997 0.29684119 0.76613911 0.32100962 -390.21934 0 1676300 -390.21934 -390.21934 0.1577561 0.12784868 0.21146737 0.13395226 -390.21934 0 1676400 -390.21934 -390.21934 -0.019368893 -0.018613404 -0.039150505 -0.00034276829 -390.21934 0 1676500 -390.21934 -390.21934 -0.014368582 0.015891133 -0.044443878 -0.014553002 -390.21934 0 1676600 -390.21934 -390.21934 -0.019687049 -0.029009403 -0.015569686 -0.014482057 -390.21934 0 1676700 -390.21934 -390.21934 -0.0015280295 -0.0010100184 -0.0017131715 -0.0018608987 -390.21934 0 1676702 -390.21934 -390.21934 -7.8778612e-05 -0.0016547473 0.0002204858 0.0011979256 -390.21934 0 Loop time of 0.786754 on 1 procs for 714 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 = -390.218262521 -390.219337659 -390.219337659 Force two-norm initial, final = 0.290875 2.70189e-06 Force max component initial, final = 0.265029 1.97281e-06 Final line search alpha, max atom move = 1 1.97281e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66405 | 0.66405 | 0.66405 | 0.0 | 84.40 Neigh | 0.03098 | 0.03098 | 0.03098 | 0.0 | 3.94 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.03 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.06788 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 62 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 : 1676702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676702 -390.24636 -390.24636 -114.59094 -36.771138 -43.352599 -263.64908 -390.24636 0 1676800 -390.24766 -390.24766 -1.3517827 -4.7069438 0.21337967 0.43821591 -390.24766 0 1676900 -390.24767 -390.24767 -0.31106541 -0.4632577 -0.10682707 -0.36311146 -390.24767 0 1677000 -390.24767 -390.24767 -0.41715598 -0.42230229 -0.50998472 -0.31918092 -390.24767 0 1677100 -390.24767 -390.24767 0.096639649 0.11470619 0.094553855 0.080658902 -390.24767 0 1677200 -390.24767 -390.24767 -0.01861462 -0.015140524 -0.018623363 -0.022079972 -390.24767 0 1677300 -390.24767 -390.24767 -1.7399013e-05 -0.00043961744 -0.00073052649 0.0011179469 -390.24767 0 1677400 -390.24767 -390.24767 3.0461329e-05 1.7705316e-05 -2.6143231e-05 9.9821901e-05 -390.24767 0 1677500 -390.24767 -390.24767 1.2843228e-08 7.1160815e-07 -1.0425243e-06 3.6944579e-07 -390.24767 0 1677588 -390.24767 -390.24767 -5.119782e-09 -9.3963636e-09 -3.5134089e-09 -2.4495736e-09 -390.24767 0 Loop time of 0.967655 on 1 procs for 886 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 = -390.24636329 -390.247666065 -390.247666065 Force two-norm initial, final = 0.338019 1.89189e-11 Force max component initial, final = 0.314321 1.11997e-11 Final line search alpha, max atom move = 1 1.11997e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83561 | 0.83561 | 0.83561 | 0.0 | 86.35 Neigh | 0.017629 | 0.017629 | 0.017629 | 0.0 | 1.82 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.11 Other | | 0.08593 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 35 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 : 1677588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677588 -390.27291 -390.27291 -152.12986 -76.411658 -46.799612 -333.1783 -390.27291 0 1677600 -390.27449 -390.27449 -3.8942704 0.77425605 -43.818975 31.361908 -390.27449 0 1677700 -390.27484 -390.27484 -5.0730735 2.574658 -13.195927 -4.5979517 -390.27484 0 1677800 -390.27485 -390.27485 -0.57660857 -0.10995205 -0.56631822 -1.0535554 -390.27485 0 1677900 -390.27485 -390.27485 -0.0052354037 -0.13412519 -0.0027831459 0.12120212 -390.27485 0 1678000 -390.27485 -390.27485 -0.00058904387 -0.0013209158 0.001704591 -0.0021508068 -390.27485 0 1678041 -390.27485 -390.27485 -0.0004897577 0.0069385358 -0.010258246 0.0018504372 -390.27485 0 Loop time of 0.516049 on 1 procs for 453 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 = -390.272914467 -390.274853125 -390.274853125 Force two-norm initial, final = 0.428639 1.50874e-05 Force max component initial, final = 0.397128 1.22236e-05 Final line search alpha, max atom move = 1 1.22236e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42107 | 0.42107 | 0.42107 | 0.0 | 81.60 Neigh | 0.034377 | 0.034377 | 0.034377 | 0.0 | 6.66 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 2.98 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.11 Other | | 0.04455 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 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 : 1678041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678041 -390.30005 -390.30005 -238.13916 -158.22822 -59.849028 -496.34022 -390.30005 0 1678100 -390.30473 -390.30473 -54.242975 9.964823 -99.807121 -72.886626 -390.30473 0 1678200 -390.3049 -390.3049 1.9739107 3.4793699 -0.23375595 2.6761183 -390.3049 0 1678300 -390.3049 -390.3049 0.35596077 0.25678022 1.1279263 -0.31682417 -390.3049 0 1678400 -390.3049 -390.3049 -0.052073072 -0.030273098 -0.019522307 -0.10642381 -390.3049 0 1678500 -390.3049 -390.3049 0.0021883015 0.016738649 -0.011605141 0.0014313964 -390.3049 0 1678600 -390.3049 -390.3049 0.048259454 0.015753588 -0.0073685283 0.1363933 -390.3049 0 1678700 -390.3049 -390.3049 0.015368287 0.030180947 0.02754651 -0.011622596 -390.3049 0 1678800 -390.3049 -390.3049 -0.00021743365 0.0040024866 -0.0038138003 -0.00084098722 -390.3049 0 1678900 -390.3049 -390.3049 -5.0371871e-05 -4.5068802e-06 -8.3730683e-05 -6.2878051e-05 -390.3049 0 1679000 -390.3049 -390.3049 1.4166679e-05 -3.2665383e-06 2.1895212e-05 2.3871363e-05 -390.3049 0 1679100 -390.3049 -390.3049 1.9815743e-07 -1.6385082e-06 -1.6926634e-06 3.9256439e-06 -390.3049 0 1679200 -390.3049 -390.3049 -7.3708773e-08 -6.8833571e-08 -2.9352084e-08 -1.2294066e-07 -390.3049 0 1679233 -390.3049 -390.3049 7.3293185e-09 7.2611151e-09 9.0249123e-09 5.701928e-09 -390.3049 0 Loop time of 1.26347 on 1 procs for 1192 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 = -390.300045769 -390.304903352 -390.304903352 Force two-norm initial, final = 0.647106 1.91415e-11 Force max component initial, final = 0.591432 1.07473e-11 Final line search alpha, max atom move = 1 1.07473e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0812 | 1.0812 | 1.0812 | 0.0 | 85.57 Neigh | 0.032434 | 0.032434 | 0.032434 | 0.0 | 2.57 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 2.80 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.11 Other | | 0.1128 | | | 8.93 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 1679233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679233 -390.34278 -390.34278 -363.93342 -230.52084 -82.492966 -778.78644 -390.34278 0 1679300 -390.35421 -390.35421 -2.6234975 -3.9005411 8.2494041 -12.219356 -390.35421 0 1679400 -390.35449 -390.35449 -1.037965 -1.6687214 -0.55581219 -0.88936139 -390.35449 0 1679500 -390.3545 -390.3545 -0.06325045 -0.087375538 0.035883241 -0.13825905 -390.3545 0 1679600 -390.3545 -390.3545 -0.024742689 -0.094807286 -0.18101989 0.20159911 -390.3545 0 1679700 -390.3545 -390.3545 -0.24920717 0.10733852 -0.32131301 -0.533647 -390.3545 0 1679800 -390.3545 -390.3545 -0.040157001 -0.033147594 -0.036285703 -0.051037705 -390.3545 0 1679900 -390.3545 -390.3545 -0.084865616 -0.03445527 -0.069543574 -0.150598 -390.3545 0 1680000 -390.3545 -390.3545 -0.020318374 -0.022697987 0.01370157 -0.051958706 -390.3545 0 1680100 -390.3545 -390.3545 -0.019390476 0.006641062 -0.02628557 -0.03852692 -390.3545 0 1680200 -390.3545 -390.3545 -0.0084950083 -0.02208225 -0.0067741086 0.0033713344 -390.3545 0 1680300 -390.3545 -390.3545 0.023051277 0.027693967 0.019836741 0.021623124 -390.3545 0 1680400 -390.3545 -390.3545 -5.9289931e-06 -8.9190451e-06 -1.1223834e-05 2.3558998e-06 -390.3545 0 1680500 -390.3545 -390.3545 -1.0783234e-07 1.9027292e-08 -1.508421e-07 -1.916822e-07 -390.3545 0 1680536 -390.3545 -390.3545 -8.0144642e-09 -2.2463278e-08 4.3343731e-08 -4.4923845e-08 -390.3545 0 Loop time of 1.33335 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342775268 -390.354498225 -390.354498225 Force two-norm initial, final = 1.00594 1.44754e-10 Force max component initial, final = 0.927467 5.35014e-11 Final line search alpha, max atom move = 1 5.35014e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 84.17 Neigh | 0.053804 | 0.053804 | 0.053804 | 0.0 | 4.04 Comm | 0.038444 | 0.038444 | 0.038444 | 0.0 | 2.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.11 Other | | 0.1171 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 113 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 : 1680536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680536 -390.41192 -390.41192 -271.04755 -67.719778 -67.372078 -678.05078 -390.41192 0 1680600 -390.41836 -390.41836 -19.503293 9.7984323 -48.134132 -20.17418 -390.41836 0 1680700 -390.41851 -390.41851 1.1537319 0.045188945 2.42298 0.99302671 -390.41851 0 1680800 -390.41852 -390.41852 -0.35032611 -0.32908391 -0.30339801 -0.41849642 -390.41852 0 1680900 -390.41852 -390.41852 -0.14680116 -0.18968873 -0.34758052 0.096865763 -390.41852 0 1681000 -390.41852 -390.41852 -0.16095276 -0.18645528 -0.33995597 0.043552962 -390.41852 0 1681100 -390.41852 -390.41852 -0.13646394 -0.11260352 -0.044498703 -0.25228961 -390.41852 0 1681200 -390.41852 -390.41852 -0.099534819 -0.037604831 -0.18911764 -0.071881991 -390.41852 0 1681300 -390.41852 -390.41852 -0.12517696 -0.24325471 0.093371809 -0.22564797 -390.41852 0 1681400 -390.41852 -390.41852 -0.038950591 0.0091549277 -0.070529638 -0.055477061 -390.41852 0 1681500 -390.41852 -390.41852 -0.028956372 -0.068922782 -0.020365831 0.0024194952 -390.41852 0 1681600 -390.41852 -390.41852 -0.00090488009 -0.0010248258 0.0065349255 -0.00822474 -390.41852 0 1681629 -390.41852 -390.41852 0.0006521899 0.00045714546 -0.0010789556 0.0025783799 -390.41852 0 Loop time of 1.11478 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411924589 -390.418518265 -390.418518265 Force two-norm initial, final = 0.846572 7.75015e-06 Force max component initial, final = 0.80684 3.06862e-06 Final line search alpha, max atom move = 1 3.06862e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94485 | 0.94485 | 0.94485 | 0.0 | 84.76 Neigh | 0.038742 | 0.038742 | 0.038742 | 0.0 | 3.48 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.85 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.10 Other | | 0.09805 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681629 -390.47571 -390.47571 -171.10081 -5.0133222 -30.726038 -477.56306 -390.47571 0 1681700 -390.4786 -390.4786 -7.4950944 -16.919533 -6.0139935 0.44824343 -390.4786 0 1681800 -390.47864 -390.47864 0.84272151 0.65893181 1.1822068 0.68702596 -390.47864 0 1681900 -390.47864 -390.47864 0.53859724 -0.62870606 1.015881 1.2286168 -390.47864 0 1682000 -390.47864 -390.47864 -0.083535635 -0.074640353 0.15205741 -0.32802396 -390.47864 0 1682100 -390.47864 -390.47864 -0.46759662 -0.25659655 -0.1729163 -0.97327702 -390.47864 0 1682200 -390.47864 -390.47864 -0.0084259152 0.00080440448 -0.0076783558 -0.018403794 -390.47864 0 1682300 -390.47864 -390.47864 -0.0059027148 -0.0043432541 -0.0090445037 -0.0043203865 -390.47864 0 1682368 -390.47864 -390.47864 -2.429609e-06 -0.00013211572 -3.4300886e-05 0.00015912778 -390.47864 0 Loop time of 0.797663 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.47570859 -390.478637312 -390.478637312 Force two-norm initial, final = 0.592793 1.897e-06 Force max component initial, final = 0.568015 3.73856e-07 Final line search alpha, max atom move = 1 3.73856e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66832 | 0.66832 | 0.66832 | 0.0 | 83.78 Neigh | 0.034007 | 0.034007 | 0.034007 | 0.0 | 4.26 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 2.90 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.11 Other | | 0.07121 | | | 8.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 72 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 : 1682368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682368 -390.52526 -390.52526 -108.98149 -27.831125 6.9886 -306.10196 -390.52526 0 1682400 -390.52636 -390.52636 -12.051651 -4.7853774 -1.4262677 -29.943307 -390.52636 0 1682500 -390.52643 -390.52643 -2.5850948 2.0131618 -3.8476996 -5.9207466 -390.52643 0 1682600 -390.52643 -390.52643 -0.49295197 0.35202908 -1.3350284 -0.4958566 -390.52643 0 1682700 -390.52643 -390.52643 -0.54382189 -0.60114797 -1.1453123 0.11499458 -390.52643 0 1682800 -390.52643 -390.52643 -0.029858795 0.13845932 -0.045690717 -0.18234499 -390.52643 0 1682900 -390.52643 -390.52643 -0.0016425413 -0.0029933837 -0.0018865534 -4.7686813e-05 -390.52643 0 1682917 -390.52643 -390.52643 -0.0069870232 -0.0084204286 -0.0058725535 -0.0066680875 -390.52643 0 Loop time of 0.573259 on 1 procs for 549 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525263274 -390.52643208 -390.52643208 Force two-norm initial, final = 0.38087 1.47253e-05 Force max component initial, final = 0.363989 1.00109e-05 Final line search alpha, max atom move = 1 1.00109e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48162 | 0.48162 | 0.48162 | 0.0 | 84.01 Neigh | 0.025577 | 0.025577 | 0.025577 | 0.0 | 4.46 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 2.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.11 Other | | 0.04904 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1682917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682917 -390.55834 -390.55834 -32.775139 -8.9005889 47.417449 -136.84228 -390.55834 0 1683000 -390.55855 -390.55855 -0.64546407 0.19209118 0.14230788 -2.2707913 -390.55855 0 1683100 -390.55855 -390.55855 -0.005778166 -0.003336911 -0.41236368 0.39836609 -390.55855 0 1683200 -390.55855 -390.55855 -0.038175763 0.03977334 -0.046940601 -0.10736003 -390.55855 0 1683300 -390.55855 -390.55855 1.9348856e-05 -0.00093338522 0.00090809378 8.3338011e-05 -390.55855 0 1683400 -390.55855 -390.55855 1.8845125e-05 -0.0003272618 -0.00013885745 0.00052265463 -390.55855 0 1683500 -390.55855 -390.55855 4.059843e-05 4.2321817e-05 3.3184352e-05 4.6289122e-05 -390.55855 0 1683525 -390.55855 -390.55855 -2.7569973e-05 -2.3147245e-05 -6.5227305e-05 5.6646297e-06 -390.55855 0 Loop time of 0.647019 on 1 procs for 608 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 = -390.558336984 -390.558552656 -390.558552656 Force two-norm initial, final = 0.17813 8.27721e-08 Force max component initial, final = 0.162697 7.75411e-08 Final line search alpha, max atom move = 1 7.75411e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55444 | 0.55444 | 0.55444 | 0.0 | 85.69 Neigh | 0.016339 | 0.016339 | 0.016339 | 0.0 | 2.53 Comm | 0.017909 | 0.017909 | 0.017909 | 0.0 | 2.77 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.0575 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1683525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683525 -390.57438 -390.57438 42.623065 28.281804 82.329759 17.257633 -390.57438 0 1683600 -390.57441 -390.57441 0.68199664 0.24297243 1.0215409 0.78147662 -390.57441 0 1683700 -390.57441 -390.57441 0.077440396 0.024633302 0.13116889 0.076518997 -390.57441 0 1683800 -390.57441 -390.57441 0.012780926 -0.025829683 0.039618903 0.024553556 -390.57441 0 1683900 -390.57441 -390.57441 0.00025607026 -0.0030288629 0.0064715083 -0.0026744347 -390.57441 0 1684000 -390.57441 -390.57441 5.7264878e-05 -0.00035341499 0.00016246755 0.00036274206 -390.57441 0 1684100 -390.57441 -390.57441 -3.9182174e-06 -5.0986087e-06 -4.2619928e-06 -2.3940507e-06 -390.57441 0 1684200 -390.57441 -390.57441 7.0917517e-08 -6.8420203e-08 3.3305311e-07 -5.1880354e-08 -390.57441 0 1684261 -390.57441 -390.57441 5.5538041e-09 -9.1214848e-10 1.3891568e-08 3.6819925e-09 -390.57441 0 Loop time of 0.758776 on 1 procs for 736 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 = -390.57438383 -390.574407405 -390.574407405 Force two-norm initial, final = 0.106785 2.32579e-11 Force max component initial, final = 0.0978802 1.65149e-11 Final line search alpha, max atom move = 1 1.65149e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66584 | 0.66584 | 0.66584 | 0.0 | 87.75 Neigh | 0.0030704 | 0.0030704 | 0.0030704 | 0.0 | 0.40 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 2.70 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.06841 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1684261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684261 -390.57313 -390.57313 87.537669 17.950497 106.20273 138.45978 -390.57313 0 1684300 -390.5735 -390.5735 0.17484446 1.2054931 1.0764408 -1.7574006 -390.5735 0 1684400 -390.57351 -390.57351 -1.2514566 -1.585081 -1.3405416 -0.82874728 -390.57351 0 1684500 -390.57351 -390.57351 -0.092891612 0.37667283 0.076715982 -0.73206364 -390.57351 0 1684600 -390.57351 -390.57351 -0.067243182 -0.17247781 -0.14893256 0.11968083 -390.57351 0 1684700 -390.57351 -390.57351 0.010887381 0.012139697 0.024870527 -0.0043480826 -390.57351 0 1684800 -390.57351 -390.57351 -0.002739804 -0.0015879186 -0.0038722903 -0.0027592032 -390.57351 0 1684900 -390.57351 -390.57351 -4.2517519e-06 -6.5465335e-06 -3.9221892e-06 -2.286533e-06 -390.57351 0 1684972 -390.57351 -390.57351 -8.2034092e-07 2.3145072e-06 2.5738418e-06 -7.3493717e-06 -390.57351 0 Loop time of 0.717351 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.57312673 -390.573509144 -390.573509144 Force two-norm initial, final = 0.218767 9.91663e-09 Force max component initial, final = 0.164621 8.73836e-09 Final line search alpha, max atom move = 1 8.73836e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61857 | 0.61857 | 0.61857 | 0.0 | 86.23 Neigh | 0.013007 | 0.013007 | 0.013007 | 0.0 | 1.81 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.06463 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1684972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684972 -390.55374 -390.55374 123.71932 -5.5876786 121.43633 255.3093 -390.55374 0 1685000 -390.55476 -390.55476 -2.7862344 -0.39038768 0.3106024 -8.2789179 -390.55476 0 1685100 -390.55483 -390.55483 2.2363985 4.6681519 2.2945131 -0.25346936 -390.55483 0 1685200 -390.55483 -390.55483 2.1087104 0.21735836 2.2947595 3.8140133 -390.55483 0 1685300 -390.55483 -390.55483 1.1386151 -0.31985956 1.5399312 2.1957738 -390.55483 0 1685400 -390.55483 -390.55483 -0.10032327 -0.13326028 -0.12522608 -0.042483455 -390.55483 0 1685500 -390.55483 -390.55483 -0.004680382 0.004763692 0.056694179 -0.075499017 -390.55483 0 1685600 -390.55483 -390.55483 4.014368e-05 0.00019339317 -0.00059922747 0.00052626534 -390.55483 0 1685700 -390.55483 -390.55483 -1.0761659e-07 2.6921915e-06 1.1348524e-06 -4.1498936e-06 -390.55483 0 1685800 -390.55483 -390.55483 -7.239732e-09 1.3694693e-08 -2.246631e-08 -1.294758e-08 -390.55483 0 1685900 -390.55483 -390.55483 8.7280942e-10 1.8551516e-09 3.0059622e-09 -2.2426855e-09 -390.55483 0 1686000 -390.55483 -390.55483 4.9211879e-10 2.3989212e-10 6.092315e-10 6.2723274e-10 -390.55483 0 1686003 -390.55483 -390.55483 -9.3892381e-10 -2.2014762e-09 -5.0953171e-11 -5.6434207e-10 -390.55483 0 Loop time of 1.12771 on 1 procs for 1031 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553736458 -390.554834961 -390.554834961 Force two-norm initial, final = 0.353491 2.82602e-12 Force max component initial, final = 0.303584 2.61854e-12 Final line search alpha, max atom move = 1 2.61854e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95684 | 0.95684 | 0.95684 | 0.0 | 84.85 Neigh | 0.021224 | 0.021224 | 0.021224 | 0.0 | 1.88 Comm | 0.03484 | 0.03484 | 0.03484 | 0.0 | 3.09 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.11 Other | | 0.1134 | | | 10.05 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 42 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 : 1686003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686003 -390.51795 -390.51795 179.46255 28.176194 115.78221 394.42924 -390.51795 0 1686100 -390.52037 -390.52037 5.1622296 -19.896029 11.98918 23.393537 -390.52037 0 1686200 -390.52039 -390.52039 -0.40659787 -0.54630646 -0.30977185 -0.36371531 -390.52039 0 1686300 -390.52039 -390.52039 -0.39490982 -0.79975654 -0.077692282 -0.30728064 -390.52039 0 1686400 -390.52039 -390.52039 0.24027103 0.24356367 0.26239908 0.21485034 -390.52039 0 1686500 -390.52039 -390.52039 -0.041391819 -0.035606179 0.021891899 -0.11046118 -390.52039 0 1686600 -390.52039 -390.52039 0.10184751 0.11891658 0.10489534 0.081730621 -390.52039 0 1686700 -390.52039 -390.52039 -0.023878233 0.051618113 0.028701309 -0.15195412 -390.52039 0 1686800 -390.52039 -390.52039 -0.00076875995 0.002053222 -0.0047974078 0.00043790591 -390.52039 0 1686900 -390.52039 -390.52039 -0.00032418937 -0.00031903183 -0.00015909499 -0.0004944413 -390.52039 0 1687000 -390.52039 -390.52039 -1.7928558e-05 5.1990236e-05 -3.3489443e-07 -0.00010544102 -390.52039 0 1687076 -390.52039 -390.52039 9.4453002e-06 8.7389433e-06 8.7243009e-06 1.0872656e-05 -390.52039 0 Loop time of 1.16405 on 1 procs for 1073 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.517946586 -390.520386969 -390.520386969 Force two-norm initial, final = 0.513945 2.00578e-08 Force max component initial, final = 0.469085 1.29299e-08 Final line search alpha, max atom move = 1 1.29299e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97295 | 0.97295 | 0.97295 | 0.0 | 83.58 Neigh | 0.028931 | 0.028931 | 0.028931 | 0.0 | 2.49 Comm | 0.058042 | 0.058042 | 0.058042 | 0.0 | 4.99 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.10 Other | | 0.1028 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1687076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687076 -390.47565 -390.47565 252.316 108.65126 97.845704 550.45105 -390.47565 0 1687100 -390.48007 -390.48007 -62.109175 -16.302922 -59.681121 -110.34348 -390.48007 0 1687200 -390.48058 -390.48058 -1.1517003 -1.1250004 -1.2288156 -1.1012847 -390.48058 0 1687300 -390.48059 -390.48059 0.41570755 -0.4170161 0.010383731 1.653755 -390.48059 0 1687400 -390.48059 -390.48059 0.033351753 0.10964412 0.084458791 -0.094047651 -390.48059 0 1687500 -390.48059 -390.48059 -0.045214496 -0.035489553 -0.017735575 -0.082418361 -390.48059 0 1687600 -390.48059 -390.48059 -0.0012485255 -0.002626644 0.0018822975 -0.0030012301 -390.48059 0 1687700 -390.48059 -390.48059 0.0014546907 0.00073155015 0.0023703782 0.0012621437 -390.48059 0 1687723 -390.48059 -390.48059 -0.00030918257 -5.1145563e-05 -0.0013528172 0.00047641507 -390.48059 0 Loop time of 0.941906 on 1 procs for 647 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475648567 -390.480587855 -390.480587855 Force two-norm initial, final = 0.707692 1.74679e-06 Force max component initial, final = 0.654804 1.61001e-06 Final line search alpha, max atom move = 1 1.61001e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81298 | 0.81298 | 0.81298 | 0.0 | 86.31 Neigh | 0.039854 | 0.039854 | 0.039854 | 0.0 | 4.23 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 2.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.08 Other | | 0.06682 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1687723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687723 -390.51034 -390.51034 -84.400566 -43.202112 15.501951 -225.50154 -390.51034 0 1687800 -390.51112 -390.51112 2.1697982 8.2721256 -1.1388196 -0.62391135 -390.51112 0 1687900 -390.51113 -390.51113 -0.091218306 -0.32573057 0.27614945 -0.2240738 -390.51113 0 1688000 -390.51113 -390.51113 0.087817406 0.21473023 -0.022660712 0.071382698 -390.51113 0 1688100 -390.51113 -390.51113 1.6507146e-05 -0.00015641826 0.00029254559 -8.6605891e-05 -390.51113 0 1688200 -390.51113 -390.51113 -1.4542862e-05 -5.7928055e-05 2.0009184e-05 -5.7097151e-06 -390.51113 0 1688300 -390.51113 -390.51113 1.038506e-06 4.3375327e-07 1.0986844e-06 1.5830803e-06 -390.51113 0 1688358 -390.51113 -390.51113 -1.4982913e-07 4.7266404e-08 -3.0373036e-07 -1.9302342e-07 -390.51113 0 Loop time of 0.689544 on 1 procs for 635 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510340492 -390.511133789 -390.511133789 Force two-norm initial, final = 0.282854 4.32913e-10 Force max component initial, final = 0.268363 3.6137e-10 Final line search alpha, max atom move = 1 3.6137e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58644 | 0.58644 | 0.58644 | 0.0 | 85.05 Neigh | 0.018584 | 0.018584 | 0.018584 | 0.0 | 2.70 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.86 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.10 Other | | 0.06394 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 39 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 : 1688358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688358 -390.47048 -390.47048 246.09101 149.1278 42.336962 546.80828 -390.47048 0 1688400 -390.47607 -390.47607 -122.85867 -86.945688 -188.15609 -93.474224 -390.47607 0 1688500 -390.47633 -390.47633 -28.309529 -37.749994 -20.956995 -26.221598 -390.47633 0 1688600 -390.47636 -390.47636 -1.2484393 0.22614247 -2.2677315 -1.7037288 -390.47636 0 1688700 -390.47636 -390.47636 -0.04948819 -0.10428718 0.074351731 -0.11852912 -390.47636 0 1688800 -390.47636 -390.47636 -0.019061064 0.038593691 -0.059119747 -0.036657138 -390.47636 0 1688900 -390.47636 -390.47636 -4.2390113e-05 6.2951656e-05 -0.00020482615 1.470416e-05 -390.47636 0 1689000 -390.47636 -390.47636 -2.1781756e-07 3.0852479e-06 3.8533663e-07 -4.1240372e-06 -390.47636 0 1689100 -390.47636 -390.47636 -3.1648606e-07 7.9058145e-07 -2.1971027e-06 4.5706305e-07 -390.47636 0 1689188 -390.47636 -390.47636 -1.6170985e-09 -4.1830713e-09 2.9569327e-10 -9.6391743e-10 -390.47636 0 Loop time of 1.03284 on 1 procs for 830 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.470480913 -390.476359886 -390.476359886 Force two-norm initial, final = 0.704027 5.27814e-12 Force max component initial, final = 0.650634 4.97949e-12 Final line search alpha, max atom move = 1 4.97949e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88202 | 0.88202 | 0.88202 | 0.0 | 85.40 Neigh | 0.0339 | 0.0339 | 0.0339 | 0.0 | 3.28 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.32 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.09 Other | | 0.09183 | | | 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: 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 = 72 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 : 1689188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689188 -390.44839 -390.44839 197.77604 134.02031 18.304403 441.00342 -390.44839 0 1689200 -390.45084 -390.45084 -29.517764 -10.902288 -15.310242 -62.340761 -390.45084 0 1689300 -390.4514 -390.4514 5.5961991 1.8573586 8.1562543 6.7749844 -390.4514 0 1689400 -390.45141 -390.45141 -2.7088424 -4.2675041 -1.730452 -2.1285711 -390.45141 0 1689500 -390.45141 -390.45141 -0.068412309 0.077700226 -0.14235658 -0.14058057 -390.45141 0 1689600 -390.45141 -390.45141 8.1829398e-05 -0.0033821406 -0.0029321962 0.006559825 -390.45141 0 1689662 -390.45141 -390.45141 1.434564e-07 3.8873192e-05 -2.9860003e-05 -8.5828198e-06 -390.45141 0 Loop time of 0.425621 on 1 procs for 474 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448391511 -390.451408886 -390.451408886 Force two-norm initial, final = 0.569779 8.53901e-08 Force max component initial, final = 0.525011 4.629e-08 Final line search alpha, max atom move = 1 4.629e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35608 | 0.35608 | 0.35608 | 0.0 | 83.66 Neigh | 0.023108 | 0.023108 | 0.023108 | 0.0 | 5.43 Comm | 0.012121 | 0.012121 | 0.012121 | 0.0 | 2.85 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.0338 | | | 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: 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 = 62 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 : 1689662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689662 -390.42414 -390.42414 25.140754 -30.938585 -14.662296 121.02314 -390.42414 0 1689700 -390.42432 -390.42432 0.66741158 -1.3243726 0.42068245 2.9059248 -390.42432 0 1689800 -390.42433 -390.42433 0.8233654 0.23418486 0.38287307 1.8530383 -390.42433 0 1689900 -390.42433 -390.42433 0.042697205 0.17679317 -0.52238975 0.47368819 -390.42433 0 1690000 -390.42433 -390.42433 0.085588969 0.13971244 -0.040795671 0.15785013 -390.42433 0 1690100 -390.42433 -390.42433 0.0030485297 0.0014106021 0.004612421 0.0031225662 -390.42433 0 1690200 -390.42433 -390.42433 0.00026561744 0.00010404196 0.00042439533 0.00026841503 -390.42433 0 1690300 -390.42433 -390.42433 1.1031785e-05 1.026441e-05 1.4735464e-05 8.0954796e-06 -390.42433 0 1690400 -390.42433 -390.42433 1.4465999e-07 1.4915259e-07 1.4798181e-07 1.3684556e-07 -390.42433 0 1690500 -390.42433 -390.42433 9.3425647e-09 2.5884839e-08 3.1154424e-08 -2.9011569e-08 -390.42433 0 1690527 -390.42433 -390.42433 -1.0385423e-08 -1.8139682e-08 -3.4215173e-08 2.1198587e-08 -390.42433 0 Loop time of 0.817324 on 1 procs for 865 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424143029 -390.424331937 -390.424331937 Force two-norm initial, final = 0.154787 5.36508e-11 Force max component initial, final = 0.144124 4.07491e-11 Final line search alpha, max atom move = 1 4.07491e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72052 | 0.72052 | 0.72052 | 0.0 | 88.16 Neigh | 0.010255 | 0.010255 | 0.010255 | 0.0 | 1.25 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 2.54 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.11 Other | | 0.06468 | | | 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: 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 = 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 : 1690527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690527 -390.392 -390.392 -39.564028 -104.41917 -28.58176 14.308848 -390.392 0 1690600 -390.39201 -390.39201 -0.42275346 -0.021169689 -0.9358733 -0.3112174 -390.39201 0 1690700 -390.39201 -390.39201 -0.087705272 0.017971751 -0.1216334 -0.15945417 -390.39201 0 1690800 -390.39201 -390.39201 -0.018583623 -0.056371587 -0.0070823212 0.0077030375 -390.39201 0 1690900 -390.39201 -390.39201 0.0027919227 0.0034475015 0.0023358679 0.0025923987 -390.39201 0 1691000 -390.39201 -390.39201 -1.3785099e-06 -1.4256959e-06 -1.3988029e-06 -1.3110308e-06 -390.39201 0 1691100 -390.39201 -390.39201 2.1922358e-09 -5.7852001e-08 1.4090305e-08 5.0338403e-08 -390.39201 0 1691132 -390.39201 -390.39201 5.008399e-09 -3.5589359e-09 4.2705233e-09 1.431361e-08 -390.39201 0 Loop time of 0.576949 on 1 procs for 605 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392004767 -390.392014561 -390.392014561 Force two-norm initial, final = 0.130152 1.8408e-11 Force max component initial, final = 0.124356 1.70446e-11 Final line search alpha, max atom move = 1 1.70446e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51642 | 0.51642 | 0.51642 | 0.0 | 89.51 Neigh | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.25 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 2.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.10 Other | | 0.04442 | | | 7.70 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1691132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691132 -390.35777 -390.35777 -49.319594 -124.25025 -29.965755 6.2572211 -390.35777 0 1691200 -390.35781 -390.35781 -0.0073283695 -0.0010327577 -0.0083440528 -0.012608298 -390.35781 0 1691300 -390.35781 -390.35781 0.00025443231 -0.00012585726 0.00032363898 0.00056551522 -390.35781 0 1691321 -390.35781 -390.35781 -0.0034080677 -0.0022407299 -0.0043188737 -0.0036645994 -390.35781 0 Loop time of 0.169485 on 1 procs for 189 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357774745 -390.357810195 -390.357810195 Force two-norm initial, final = 0.153474 7.47599e-06 Force max component initial, final = 0.147966 5.14277e-06 Final line search alpha, max atom move = 1 5.14277e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14647 | 0.14647 | 0.14647 | 0.0 | 86.42 Neigh | 0.002938 | 0.002938 | 0.002938 | 0.0 | 1.73 Comm | 0.0048435 | 0.0048435 | 0.0048435 | 0.0 | 2.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.11 Other | | 0.01501 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1691321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691321 -390.3268 -390.3268 -17.533272 -92.129558 -14.722417 54.25216 -390.3268 0 1691400 -390.32683 -390.32683 -0.3816125 -0.58970809 -0.51598447 -0.039144941 -390.32683 0 1691500 -390.32683 -390.32683 -0.079654454 -0.13737175 0.040467221 -0.14205884 -390.32683 0 1691600 -390.32683 -390.32683 -0.37711502 -0.30988472 -0.37310679 -0.44835356 -390.32683 0 1691700 -390.32683 -390.32683 0.23484201 0.18146111 0.24851425 0.27455068 -390.32683 0 1691800 -390.32683 -390.32683 -0.012567648 0.01231159 -0.035689901 -0.014324634 -390.32683 0 1691900 -390.32683 -390.32683 0.0061352604 0.002419824 0.017289934 -0.0013039764 -390.32683 0 1692000 -390.32683 -390.32683 -0.00018776265 -0.0025290836 0.00016039789 0.0018053978 -390.32683 0 1692100 -390.32683 -390.32683 -1.5295347e-05 9.7682882e-05 -0.00020892754 6.5358614e-05 -390.32683 0 1692200 -390.32683 -390.32683 -1.8952684e-07 1.1778047e-07 -1.6526301e-07 -5.2109797e-07 -390.32683 0 1692260 -390.32683 -390.32683 -2.8635151e-09 -2.3834702e-08 2.1429522e-08 -6.185365e-09 -390.32683 0 Loop time of 0.861423 on 1 procs for 939 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.326800631 -390.326830281 -390.326830281 Force two-norm initial, final = 0.129454 8.16514e-11 Force max component initial, final = 0.109706 2.83846e-11 Final line search alpha, max atom move = 1 2.83846e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 88.83 Neigh | 0.002918 | 0.002918 | 0.002918 | 0.0 | 0.34 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 2.54 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.11 Other | | 0.0703 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1692260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692260 -390.30408 -390.30408 43.926706 -11.110062 9.6254721 133.26471 -390.30408 0 1692300 -390.30415 -390.30415 7.5149503 8.5386741 8.8138144 5.1923625 -390.30415 0 1692400 -390.30416 -390.30416 0.18167458 0.27637223 1.1281923 -0.85954079 -390.30416 0 1692500 -390.30416 -390.30416 -0.35319423 -0.90993231 0.4763158 -0.62596619 -390.30416 0 1692600 -390.30416 -390.30416 -0.082059173 -0.33137964 -0.39020717 0.47540929 -390.30416 0 1692700 -390.30416 -390.30416 0.0044157243 -0.0025941818 0.006887274 0.0089540807 -390.30416 0 1692757 -390.30416 -390.30416 -0.01769923 -0.005196867 -0.03031742 -0.017583402 -390.30416 0 Loop time of 0.44768 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.304076726 -390.304158171 -390.304158171 Force two-norm initial, final = 0.160324 4.25219e-05 Force max component initial, final = 0.158685 3.61038e-05 Final line search alpha, max atom move = 1 3.61038e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37652 | 0.37652 | 0.37652 | 0.0 | 84.10 Neigh | 0.020252 | 0.020252 | 0.020252 | 0.0 | 4.52 Comm | 0.012966 | 0.012966 | 0.012966 | 0.0 | 2.90 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.11 Other | | 0.03737 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1692757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692757 -390.29304 -390.29304 112.20073 88.618801 32.666071 215.31731 -390.29304 0 1692800 -390.29329 -390.29329 5.574151 15.035299 0.79079177 0.896362 -390.29329 0 1692900 -390.29332 -390.29332 -1.8501596 -3.7172686 0.65280288 -2.4860131 -390.29332 0 1693000 -390.29332 -390.29332 -0.23604378 -0.68085445 -0.16230368 0.1350268 -390.29332 0 1693100 -390.29332 -390.29332 0.041282633 0.038742645 0.042591342 0.042513912 -390.29332 0 1693200 -390.29332 -390.29332 -0.0037933856 -0.018764394 0.0078813716 -0.00049713421 -390.29332 0 1693300 -390.29332 -390.29332 -0.0003569477 0.0013973035 -0.0025210478 5.290114e-05 -390.29332 0 1693400 -390.29332 -390.29332 0.0001335898 8.5399161e-05 0.00021928874 9.6081507e-05 -390.29332 0 1693481 -390.29332 -390.29332 -2.8301641e-07 -1.3754042e-05 -5.4410977e-06 1.8346091e-05 -390.29332 0 Loop time of 0.68267 on 1 procs for 724 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.293039411 -390.293321085 -390.293321085 Force two-norm initial, final = 0.28144 2.81599e-08 Force max component initial, final = 0.256406 2.1847e-08 Final line search alpha, max atom move = 1 2.1847e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58696 | 0.58696 | 0.58696 | 0.0 | 85.98 Neigh | 0.021323 | 0.021323 | 0.021323 | 0.0 | 3.12 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.72 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.11 Other | | 0.05498 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 50 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 : 1693481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693481 -390.29458 -390.29458 159.28237 159.36347 55.382317 263.10132 -390.29458 0 1693500 -390.29494 -390.29494 -3.2437308 -2.3296788 -4.213854 -3.1876597 -390.29494 0 1693600 -390.29507 -390.29507 -0.25840201 -1.0115375 -1.7361751 1.9725066 -390.29507 0 1693700 -390.29507 -390.29507 0.11189659 0.026388325 0.52122706 -0.21192561 -390.29507 0 1693800 -390.29507 -390.29507 0.087787839 -0.048242553 0.10635759 0.20524848 -390.29507 0 1693900 -390.29507 -390.29507 -0.082130797 -0.069666599 -0.12400173 -0.052724066 -390.29507 0 1694000 -390.29507 -390.29507 -0.011032752 -0.0086289556 -0.02482747 0.00035816964 -390.29507 0 1694100 -390.29507 -390.29507 0.0074631034 0.0089979215 0.0071233415 0.0062680472 -390.29507 0 1694200 -390.29507 -390.29507 -2.9255203e-06 -0.00034993969 -0.00033322199 0.00067438512 -390.29507 0 1694300 -390.29507 -390.29507 4.450673e-06 -0.00010226502 6.7576619e-05 4.8040416e-05 -390.29507 0 1694400 -390.29507 -390.29507 -9.1553142e-07 1.2493351e-05 -5.5945227e-06 -9.6454222e-06 -390.29507 0 1694500 -390.29507 -390.29507 1.8508054e-08 -2.5111777e-07 7.0833534e-07 -4.0169341e-07 -390.29507 0 1694600 -390.29507 -390.29507 -4.0909196e-09 -1.6777133e-09 -1.294814e-08 2.3530949e-09 -390.29507 0 1694700 -390.29507 -390.29507 -3.4098386e-09 -1.3157211e-08 -7.7077101e-10 3.6984663e-09 -390.29507 0 1694721 -390.29507 -390.29507 -1.3872321e-09 -2.1292508e-09 8.2000221e-09 -1.0232468e-08 -390.29507 0 Loop time of 1.13079 on 1 procs for 1240 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.294584053 -390.295066562 -390.295066562 Force two-norm initial, final = 0.37437 1.61112e-11 Force max component initial, final = 0.313365 1.21879e-11 Final line search alpha, max atom move = 1 1.21879e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98188 | 0.98188 | 0.98188 | 0.0 | 86.83 Neigh | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.04 Comm | 0.03054 | 0.03054 | 0.03054 | 0.0 | 2.70 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.03 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.11 Other | | 0.09374 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1694721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694721 -390.30611 -390.30611 166.37513 169.91818 73.820604 255.38659 -390.30611 0 1694800 -390.30655 -390.30655 1.1189585 -0.48302616 4.7811747 -0.94127313 -390.30655 0 1694900 -390.30657 -390.30657 0.35207104 0.34094402 0.33319896 0.38207015 -390.30657 0 1695000 -390.30657 -390.30657 0.32326098 -0.010552758 0.43179717 0.54853852 -390.30657 0 1695100 -390.30657 -390.30657 0.43680661 0.014835494 0.85566372 0.43992061 -390.30657 0 1695200 -390.30657 -390.30657 0.10926062 0.040997253 0.083390881 0.20339372 -390.30657 0 1695300 -390.30657 -390.30657 0.07769962 0.076553885 -0.0029893031 0.15953428 -390.30657 0 1695400 -390.30657 -390.30657 0.050487897 -0.0045887587 0.068062092 0.087990359 -390.30657 0 1695500 -390.30657 -390.30657 -0.012053613 -0.021061956 -0.0084466847 -0.0066521977 -390.30657 0 1695600 -390.30657 -390.30657 -0.0064924179 -0.010294836 0.0022901203 -0.011472538 -390.30657 0 1695700 -390.30657 -390.30657 -0.029233278 -0.00031750441 -0.041557054 -0.045825277 -390.30657 0 1695800 -390.30657 -390.30657 0.0020094441 0.0019988877 0.0020595893 0.0019698553 -390.30657 0 1695900 -390.30657 -390.30657 -4.5459622e-05 -3.5943998e-05 -6.3237049e-05 -3.7197818e-05 -390.30657 0 1696000 -390.30657 -390.30657 1.7719827e-08 2.7056383e-07 7.714889e-08 -2.9455324e-07 -390.30657 0 1696094 -390.30657 -390.30657 -3.843697e-09 -3.4761619e-09 -2.963952e-09 -5.0909772e-09 -390.30657 0 Loop time of 1.26317 on 1 procs for 1373 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.306109926 -390.306573588 -390.306573588 Force two-norm initial, final = 0.377982 1.05757e-11 Force max component initial, final = 0.304254 6.06553e-12 Final line search alpha, max atom move = 1 6.06553e-12 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 87.20 Neigh | 0.021801 | 0.021801 | 0.021801 | 0.0 | 1.73 Comm | 0.034918 | 0.034918 | 0.034918 | 0.0 | 2.76 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0013888 | 0.0013888 | 0.0013888 | 0.0 | 0.11 Other | | 0.1034 | | | 8.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1696094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696094 -390.3225 -390.3225 135.42263 132.46626 74.353604 199.44801 -390.3225 0 1696100 -390.32263 -390.32263 -104.54835 -108.191 -130.69031 -74.76374 -390.32263 0 1696200 -390.32276 -390.32276 -0.071827934 0.40585322 -0.32133541 -0.30000162 -390.32276 0 1696300 -390.32276 -390.32276 0.49573704 -0.012203488 1.41816 0.081254593 -390.32276 0 1696400 -390.32276 -390.32276 0.36441634 0.065864734 0.41938679 0.60799749 -390.32276 0 1696500 -390.32276 -390.32276 0.091952697 0.064995399 0.11119598 0.099666715 -390.32276 0 1696506 -390.32276 -390.32276 0.012383557 0.027090849 -0.0064168724 0.016476695 -390.32276 0 Loop time of 0.390932 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322504916 -390.32275721 -390.32275721 Force two-norm initial, final = 0.300022 3.99145e-05 Force max component initial, final = 0.237673 3.22868e-05 Final line search alpha, max atom move = 1 3.22868e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33265 | 0.33265 | 0.33265 | 0.0 | 85.09 Neigh | 0.015402 | 0.015402 | 0.015402 | 0.0 | 3.94 Comm | 0.011155 | 0.011155 | 0.011155 | 0.0 | 2.85 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.10 Other | | 0.03123 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1696506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696506 -390.33825 -390.33825 72.811279 66.982775 60.378875 91.072187 -390.33825 0 1696600 -390.33829 -390.33829 0.73297731 0.37026187 1.2836385 0.54503155 -390.33829 0 1696700 -390.33829 -390.33829 0.34363346 0.29057989 0.56224739 0.17807311 -390.33829 0 1696800 -390.33829 -390.33829 0.44014792 0.2292023 0.32756589 0.76367558 -390.33829 0 1696900 -390.33829 -390.33829 0.20189843 0.36086689 -0.24954441 0.49437282 -390.33829 0 1697000 -390.33829 -390.33829 0.061143558 0.1162411 -0.03128562 0.098475189 -390.33829 0 1697100 -390.33829 -390.33829 0.016965032 -0.01172179 0.016556587 0.046060298 -390.33829 0 1697200 -390.33829 -390.33829 0.013580937 0.0087205688 -0.0079785482 0.04000079 -390.33829 0 1697218 -390.33829 -390.33829 0.0065693192 0.0092797522 -0.00093428216 0.011362487 -390.33829 0 Loop time of 0.674475 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338248365 -390.338287807 -390.338287807 Force two-norm initial, final = 0.153331 1.7955e-05 Force max component initial, final = 0.108549 1.35436e-05 Final line search alpha, max atom move = 1 1.35436e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5895 | 0.5895 | 0.5895 | 0.0 | 87.40 Neigh | 0.0095203 | 0.0095203 | 0.0095203 | 0.0 | 1.41 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 2.76 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.11 Other | | 0.05597 | | | 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: 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 = 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 : 1697218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697218 -390.34997 -390.34997 -30.299629 -28.184834 30.322399 -93.036453 -390.34997 0 1697300 -390.35035 -390.35035 -3.4226014 -3.0409354 -4.8375011 -2.3893676 -390.35035 0 1697400 -390.35036 -390.35036 -1.1762688 -0.59376802 -1.7009213 -1.2341172 -390.35036 0 1697500 -390.35036 -390.35036 -2.7427022 -2.9759232 -1.0167489 -4.2354346 -390.35036 0 1697600 -390.35037 -390.35037 -0.3419612 -0.4654715 -0.32891419 -0.23149789 -390.35037 0 1697700 -390.35037 -390.35037 -0.096569683 -0.058837192 0.07097347 -0.30184533 -390.35037 0 1697800 -390.35037 -390.35037 -0.0329917 -0.010865642 -0.076152093 -0.011957363 -390.35037 0 1697900 -390.35037 -390.35037 -0.00031150734 -0.00034423828 -0.00027399861 -0.00031628514 -390.35037 0 1698000 -390.35037 -390.35037 -1.1318093e-05 -1.1541775e-05 -1.174694e-05 -1.0665564e-05 -390.35037 0 1698100 -390.35037 -390.35037 -4.326231e-08 -2.2378138e-07 1.1592891e-07 -2.1934455e-08 -390.35037 0 1698185 -390.35037 -390.35037 -1.0597385e-09 -3.3049077e-09 2.2838787e-09 -2.1581863e-09 -390.35037 0 Loop time of 0.877021 on 1 procs for 967 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349968066 -390.350368267 -390.350368267 Force two-norm initial, final = 0.133947 6.37391e-12 Force max component initial, final = 0.110901 3.93924e-12 Final line search alpha, max atom move = 1 3.93924e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76471 | 0.76471 | 0.76471 | 0.0 | 87.19 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 1.70 Comm | 0.023411 | 0.023411 | 0.023411 | 0.0 | 2.67 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.11 Other | | 0.0728 | | | 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: 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 = 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 : 1698185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698185 -390.36136 -390.36136 -203.60908 -172.32636 -17.365698 -421.13518 -390.36136 0 1698200 -390.36495 -390.36495 128.71278 104.81978 142.35452 138.96404 -390.36495 0 1698300 -390.36648 -390.36648 -20.866235 13.008333 -61.319293 -14.287744 -390.36648 0 1698400 -390.36666 -390.36666 -0.12038121 -0.077237616 -0.2905551 0.0066491003 -390.36666 0 1698500 -390.36666 -390.36666 0.58795686 -0.0041278596 0.94740238 0.82059607 -390.36666 0 1698600 -390.36666 -390.36666 -0.15152476 -0.14810149 -0.068386432 -0.23808636 -390.36666 0 1698700 -390.36666 -390.36666 -0.024444843 -0.038220932 -0.036621713 0.0015081145 -390.36666 0 1698800 -390.36666 -390.36666 -0.0034989214 -0.0018078457 -0.005216149 -0.0034727694 -390.36666 0 1698843 -390.36666 -390.36666 0.005731069 0.013167253 0.0063572261 -0.0023312724 -390.36666 0 Loop time of 0.628048 on 1 procs for 658 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361359442 -390.366664469 -390.366664469 Force two-norm initial, final = 0.56407 2.03381e-05 Force max component initial, final = 0.501948 1.56858e-05 Final line search alpha, max atom move = 1 1.56858e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51918 | 0.51918 | 0.51918 | 0.0 | 82.67 Neigh | 0.039751 | 0.039751 | 0.039751 | 0.0 | 6.33 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 2.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.11 Other | | 0.04956 | | | 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: 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 = 102 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 : 1698843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698843 -390.39286 -390.39286 -289.70622 -203.57417 -72.625078 -592.9194 -390.39286 0 1698900 -390.40015 -390.40015 -101.78139 -35.096924 -115.57847 -154.66879 -390.40015 0 1699000 -390.40079 -390.40079 -3.7554419 -2.107359 -5.1572231 -4.0017435 -390.40079 0 1699100 -390.40081 -390.40081 -2.2313821 -1.1006545 -2.2077347 -3.385757 -390.40081 0 1699200 -390.40081 -390.40081 -0.28254503 -0.12432631 -0.52472193 -0.19858684 -390.40081 0 1699300 -390.40081 -390.40081 -0.10974094 -0.18624077 -0.02851556 -0.11446649 -390.40081 0 1699400 -390.40081 -390.40081 -0.047590108 -0.006472043 -0.097783126 -0.038515154 -390.40081 0 1699500 -390.40081 -390.40081 -0.042791777 -0.024771693 -0.087228476 -0.016375162 -390.40081 0 1699600 -390.40081 -390.40081 0.0036125034 -0.017226147 0.010342702 0.017720956 -390.40081 0 1699700 -390.40081 -390.40081 0.00067480025 0.000495734 0.00094317784 0.00058548892 -390.40081 0 1699720 -390.40081 -390.40081 1.5218053e-05 0.00016211136 -2.9903136e-05 -8.6554066e-05 -390.40081 0 Loop time of 0.818786 on 1 procs for 877 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 = -390.392856037 -390.400809769 -390.400809769 Force two-norm initial, final = 0.778633 2.70362e-07 Force max component initial, final = 0.70622 1.92952e-07 Final line search alpha, max atom move = 1 1.92952e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70123 | 0.70123 | 0.70123 | 0.0 | 85.64 Neigh | 0.027116 | 0.027116 | 0.027116 | 0.0 | 3.31 Comm | 0.022552 | 0.022552 | 0.022552 | 0.0 | 2.75 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.06689 | | | 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: 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 = 68 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 : 1699720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699720 -390.43668 -390.43668 -215.61298 -95.668245 -104.64943 -446.52126 -390.43668 0 1699800 -390.43997 -390.43997 12.279933 -0.47818351 14.114542 23.203439 -390.43997 0 1699900 -390.44004 -390.44004 -1.0646083 0.041469685 -1.3898819 -1.8454127 -390.44004 0 1700000 -390.44004 -390.44004 -0.94935619 -0.14478864 -2.0929569 -0.61032306 -390.44004 0 1700100 -390.44004 -390.44004 0.050485496 -0.043689304 0.10547327 0.089672525 -390.44004 0 1700200 -390.44004 -390.44004 0.17220397 0.20212411 0.18003995 0.13444786 -390.44004 0 1700300 -390.44004 -390.44004 0.13991303 -0.032531823 0.20783687 0.24443404 -390.44004 0 1700400 -390.44004 -390.44004 0.13699201 0.21484946 -0.04003005 0.23615663 -390.44004 0 1700500 -390.44004 -390.44004 0.13850869 0.265706 0.0073737949 0.14244627 -390.44004 0 1700600 -390.44004 -390.44004 0.0031571763 -9.1642499e-05 0.010858044 -0.0012948729 -390.44004 0 1700700 -390.44004 -390.44004 0.00024787709 0.00013707036 0.00036396333 0.00024259757 -390.44004 0 1700800 -390.44004 -390.44004 -5.4421173e-06 -4.8983642e-06 -5.632032e-06 -5.7959557e-06 -390.44004 0 1700900 -390.44004 -390.44004 7.218305e-09 1.9598727e-08 -1.3832807e-08 1.5888995e-08 -390.44004 0 1700980 -390.44004 -390.44004 3.6279195e-09 -1.4741519e-09 4.1325562e-09 8.2253541e-09 -390.44004 0 Loop time of 1.15268 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436676077 -390.440040795 -390.440040795 Force two-norm initial, final = 0.577683 1.32469e-11 Force max component initial, final = 0.531444 9.79032e-12 Final line search alpha, max atom move = 1 9.79032e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99026 | 0.99026 | 0.99026 | 0.0 | 85.91 Neigh | 0.036473 | 0.036473 | 0.036473 | 0.0 | 3.16 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 2.73 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.11 Other | | 0.09307 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700980 -390.46924 -390.46924 -130.86098 13.192086 -113.39819 -292.37683 -390.46924 0 1701000 -390.47028 -390.47028 15.618043 14.159876 17.560065 15.134188 -390.47028 0 1701100 -390.47048 -390.47048 -3.5753378 -4.8499764 -3.1836291 -2.692408 -390.47048 0 1701200 -390.47048 -390.47048 1.0822349 0.89873389 0.57404394 1.7739268 -390.47048 0 1701300 -390.47048 -390.47048 -0.006390098 0.14090289 -0.023458295 -0.13661489 -390.47048 0 1701400 -390.47048 -390.47048 -0.00061737678 -0.00087008277 0.011869236 -0.012851283 -390.47048 0 1701431 -390.47048 -390.47048 0.0036697475 0.0027995224 0.0067322378 0.0014774822 -390.47048 0 Loop time of 0.430188 on 1 procs for 451 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469241953 -390.470484761 -390.470484761 Force two-norm initial, final = 0.385583 1.51674e-05 Force max component initial, final = 0.347832 8.00816e-06 Final line search alpha, max atom move = 1 8.00816e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35196 | 0.35196 | 0.35196 | 0.0 | 81.81 Neigh | 0.032052 | 0.032052 | 0.032052 | 0.0 | 7.45 Comm | 0.012676 | 0.012676 | 0.012676 | 0.0 | 2.95 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.10 Other | | 0.033 | | | 7.67 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 72 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 : 1701431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701431 -390.48677 -390.48677 -97.362346 6.4479467 -109.04093 -189.49405 -390.48677 0 1701500 -390.48721 -390.48721 -5.3588647 -13.110731 -1.8816718 -1.0841914 -390.48721 0 1701600 -390.48723 -390.48723 0.19894787 0.2083737 -0.061624224 0.45009414 -390.48723 0 1701700 -390.48723 -390.48723 0.62283559 0.59075191 0.95785577 0.31989908 -390.48723 0 1701800 -390.48723 -390.48723 -0.02609512 -0.091013209 0.085124701 -0.072396852 -390.48723 0 1701885 -390.48723 -390.48723 -0.025216475 -0.033735375 -0.009890788 -0.032023261 -390.48723 0 Loop time of 0.445221 on 1 procs for 454 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486768118 -390.487226252 -390.487226252 Force two-norm initial, final = 0.266686 5.69409e-05 Force max component initial, final = 0.225382 4.01133e-05 Final line search alpha, max atom move = 1 4.01133e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37941 | 0.37941 | 0.37941 | 0.0 | 85.22 Neigh | 0.017241 | 0.017241 | 0.017241 | 0.0 | 3.87 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.12 Other | | 0.03574 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1701885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701885 -390.48995 -390.48995 -67.948165 -22.211756 -97.279015 -84.353723 -390.48995 0 1701900 -390.49 -390.49 -22.092706 -10.608449 -32.946055 -22.723615 -390.49 0 1702000 -390.49002 -390.49002 1.3721221 1.1046165 2.4073666 0.60438335 -390.49002 0 1702100 -390.49002 -390.49002 0.56777281 0.25720657 1.0626997 0.38341214 -390.49002 0 1702200 -390.49002 -390.49002 0.11990097 0.071387707 0.24966401 0.038651196 -390.49002 0 1702300 -390.49002 -390.49002 0.033409152 0.043182779 0.016555083 0.040489593 -390.49002 0 1702400 -390.49002 -390.49002 0.0018295982 0.0071889135 -0.0022271452 0.00052702627 -390.49002 0 1702500 -390.49002 -390.49002 1.2482398e-05 3.224204e-05 -1.085987e-06 6.2911403e-06 -390.49002 0 1702600 -390.49002 -390.49002 5.3791766e-06 6.1416296e-06 4.3907594e-06 5.6051408e-06 -390.49002 0 1702700 -390.49002 -390.49002 -1.9881293e-08 -1.3965846e-08 -1.452981e-08 -3.1148224e-08 -390.49002 0 1702800 -390.49002 -390.49002 1.2199814e-08 8.4450813e-09 1.5726962e-08 1.2427399e-08 -390.49002 0 1702900 -390.49002 -390.49002 1.8322216e-09 4.3847869e-09 -4.9043393e-09 6.0162171e-09 -390.49002 0 1702926 -390.49002 -390.49002 1.6774183e-09 3.2175235e-09 -9.2835019e-11 1.9075665e-09 -390.49002 0 Loop time of 0.986731 on 1 procs for 1041 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489947544 -390.490015656 -390.490015656 Force two-norm initial, final = 0.156754 4.76347e-12 Force max component initial, final = 0.115684 3.82574e-12 Final line search alpha, max atom move = 1 3.82574e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87578 | 0.87578 | 0.87578 | 0.0 | 88.76 Neigh | 0.0074127 | 0.0074127 | 0.0074127 | 0.0 | 0.75 Comm | 0.024622 | 0.024622 | 0.024622 | 0.0 | 2.50 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.11 Other | | 0.07768 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1702926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702926 -390.47841 -390.47841 -1.3265622 5.827047 -71.284874 61.478141 -390.47841 0 1703000 -390.47851 -390.47851 0.79602184 -1.64662 1.9885064 2.0461792 -390.47851 0 1703100 -390.47851 -390.47851 0.64883377 0.8558859 0.76337137 0.32724406 -390.47851 0 1703200 -390.47851 -390.47851 0.72536517 0.79526582 1.030142 0.35068771 -390.47851 0 1703300 -390.47851 -390.47851 0.39231766 0.55752863 0.14682275 0.47260161 -390.47851 0 1703400 -390.47851 -390.47851 0.0012873113 -0.010912306 -0.073236893 0.088011132 -390.47851 0 1703500 -390.47851 -390.47851 -0.00078251824 -0.016226822 -0.016774947 0.030654215 -390.47851 0 1703600 -390.47851 -390.47851 -0.00089261362 -0.0074230582 0.0027722803 0.001972937 -390.47851 0 1703700 -390.47851 -390.47851 -0.00063366722 -0.0012628437 4.6329474e-05 -0.00068448741 -390.47851 0 1703758 -390.47851 -390.47851 -1.4683744e-05 -3.2476272e-05 7.5518947e-06 -1.9126856e-05 -390.47851 0 Loop time of 0.813447 on 1 procs for 832 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478413694 -390.478512797 -390.478512797 Force two-norm initial, final = 0.117215 8.06582e-08 Force max component initial, final = 0.0847634 3.86164e-08 Final line search alpha, max atom move = 1 3.86164e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71799 | 0.71799 | 0.71799 | 0.0 | 88.27 Neigh | 0.0070028 | 0.0070028 | 0.0070028 | 0.0 | 0.86 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 2.98 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.06324 | | | 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 135.241 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 : 1703758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703758 -390.45139 -390.45139 72.049571 25.450213 -36.773436 227.47194 -390.45139 0 1703800 -390.45221 -390.45221 -20.056928 -31.733268 3.4905348 -31.92805 -390.45221 0 1703900 -390.45223 -390.45223 -0.13566266 0.20052174 -0.44019991 -0.16730982 -390.45223 0 1704000 -390.45223 -390.45223 -0.14535378 -0.19232196 -0.18108187 -0.062657519 -390.45223 0 1704100 -390.45223 -390.45223 -0.34864042 -0.27596093 -0.61010825 -0.15985207 -390.45223 0 1704200 -390.45223 -390.45223 0.098658301 0.083339757 0.091519538 0.12111561 -390.45223 0 1704300 -390.45223 -390.45223 0.052407061 0.093573188 0.03428115 0.029366844 -390.45223 0 1704400 -390.45223 -390.45223 0.073781714 0.10582906 0.10366498 0.011851093 -390.45223 0 1704500 -390.45223 -390.45223 -0.0030223278 -0.0015415363 0.0039720513 -0.011497498 -390.45223 0 1704600 -390.45223 -390.45223 -0.00017281803 -8.3933893e-05 -0.00014195435 -0.00029256586 -390.45223 0 1704700 -390.45223 -390.45223 -8.8327717e-07 -2.1099878e-06 -6.5564027e-06 6.016559e-06 -390.45223 0 1704800 -390.45223 -390.45223 -3.8562148e-06 -5.5173953e-06 -1.4338525e-06 -4.6173965e-06 -390.45223 0 1704900 -390.45223 -390.45223 2.7060077e-08 5.1283586e-08 -6.9139622e-09 3.6810607e-08 -390.45223 0 1705000 -390.45223 -390.45223 3.6264982e-10 -8.8462741e-10 3.0003302e-09 -1.0277533e-09 -390.45223 0 1705048 -390.45223 -390.45223 -1.5207777e-10 -9.376335e-11 4.457034e-10 -8.0817337e-10 -390.45223 0 Loop time of 1.35102 on 1 procs for 1290 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451393004 -390.452227508 -390.452227508 Force two-norm initial, final = 0.292448 1.88002e-12 Force max component initial, final = 0.270484 9.60902e-13 Final line search alpha, max atom move = 1 9.60902e-13 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 87.15 Neigh | 0.021878 | 0.021878 | 0.021878 | 0.0 | 1.62 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 2.41 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.10 Other | | 0.1176 | | | 8.71 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 48 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 : 1705048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705048 -390.41077 -390.41077 133.76267 2.3305162 -1.1589706 400.11647 -390.41077 0 1705100 -390.41304 -390.41304 -17.640032 -5.7087992 -20.5549 -26.656398 -390.41304 0 1705200 -390.41311 -390.41311 -1.4124682 -1.3327846 -4.7712004 1.8665803 -390.41311 0 1705300 -390.41311 -390.41311 1.3092963 -0.13389669 2.4913762 1.5704095 -390.41311 0 1705400 -390.41311 -390.41311 0.005777656 -0.00042492557 0.034839629 -0.017081736 -390.41311 0 1705500 -390.41311 -390.41311 0.0010340453 0.00038978587 0.00097215355 0.0017401965 -390.41311 0 1705561 -390.41311 -390.41311 -0.00057242283 0.0010830165 -0.0012417005 -0.0015585845 -390.41311 0 Loop time of 0.745324 on 1 procs for 513 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.410774833 -390.413108759 -390.413108759 Force two-norm initial, final = 0.50251 3.79124e-06 Force max component initial, final = 0.475824 1.85322e-06 Final line search alpha, max atom move = 1 1.85322e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 77.83 Neigh | 0.078241 | 0.078241 | 0.078241 | 0.0 | 10.50 Comm | 0.028441 | 0.028441 | 0.028441 | 0.0 | 3.82 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.05782 | | | 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 86 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 : 1705561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705561 -390.36175 -390.36175 220.48433 24.097339 41.67147 595.68419 -390.36175 0 1705600 -390.36663 -390.36663 1.2966727 3.9978843 1.2763783 -1.3842444 -390.36663 0 1705700 -390.36692 -390.36692 -0.72783953 -0.769312 -0.84161217 -0.57259442 -390.36692 0 1705800 -390.36692 -390.36692 -0.38409652 0.24221783 -0.80006237 -0.59444503 -390.36692 0 1705900 -390.36692 -390.36692 -0.65781009 -0.19872875 -0.86888336 -0.90581816 -390.36692 0 1706000 -390.36692 -390.36692 -0.0889341 -0.12402042 -0.14311196 0.00033008393 -390.36692 0 1706100 -390.36692 -390.36692 -0.06803673 0.15353861 -0.19851202 -0.15913678 -390.36692 0 1706200 -390.36692 -390.36692 -0.096232773 -0.083441215 -0.10427019 -0.10098692 -390.36692 0 1706300 -390.36692 -390.36692 0.034825568 -0.028926926 0.0049479419 0.12845569 -390.36692 0 1706400 -390.36692 -390.36692 0.021590218 0.020997784 0.0069571733 0.036815696 -390.36692 0 1706500 -390.36692 -390.36692 0.008055445 0.01910266 0.004719116 0.00034455949 -390.36692 0 1706576 -390.36692 -390.36692 0.0027530079 0.0027294058 0.00029755375 0.0052320643 -390.36692 0 Loop time of 1.14771 on 1 procs for 1015 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 = -390.361749335 -390.366922026 -390.366922026 Force two-norm initial, final = 0.747231 8.46107e-06 Force max component initial, final = 0.708529 6.22227e-06 Final line search alpha, max atom move = 1 6.22227e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96128 | 0.96128 | 0.96128 | 0.0 | 83.76 Neigh | 0.052296 | 0.052296 | 0.052296 | 0.0 | 4.56 Comm | 0.032775 | 0.032775 | 0.032775 | 0.0 | 2.86 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.10 Other | | 0.09995 | | | 8.71 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: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 104 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 : 1706576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706576 -390.31722 -390.31722 344.78492 167.09581 88.742952 778.51599 -390.31722 0 1706600 -390.32582 -390.32582 -20.836674 -84.804997 -7.7003496 29.995324 -390.32582 0 1706700 -390.32676 -390.32676 -37.851411 -11.778489 -39.66717 -62.108573 -390.32676 0 1706800 -390.32681 -390.32681 -0.16582611 -0.79306137 -0.18987443 0.48545745 -390.32681 0 1706900 -390.32681 -390.32681 0.41503782 -0.043559408 1.1151208 0.17355206 -390.32681 0 1707000 -390.32681 -390.32681 -0.20968063 -0.30304404 0.25717885 -0.58317668 -390.32681 0 1707100 -390.32681 -390.32681 -0.47534409 -0.10209193 -0.66834369 -0.65559665 -390.32681 0 1707200 -390.32681 -390.32681 -0.18123174 -0.38395845 -0.30215173 0.14241496 -390.32681 0 1707300 -390.32681 -390.32681 -0.14139803 -0.15330729 -0.16362852 -0.10725828 -390.32681 0 1707380 -390.32681 -390.32681 -0.028724301 -0.041409334 -0.023806592 -0.020956976 -390.32681 0 Loop time of 0.947816 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317217833 -390.32681136 -390.32681136 Force two-norm initial, final = 0.997482 9.35801e-05 Force max component initial, final = 0.926311 4.93017e-05 Final line search alpha, max atom move = 1 4.93017e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77652 | 0.77652 | 0.77652 | 0.0 | 81.93 Neigh | 0.061216 | 0.061216 | 0.061216 | 0.0 | 6.46 Comm | 0.027938 | 0.027938 | 0.027938 | 0.0 | 2.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.081 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707380 -390.29238 -390.29238 312.0439 195.76326 97.282464 643.08597 -390.29238 0 1707400 -390.29804 -390.29804 -118.45081 -59.861709 -170.28368 -125.20705 -390.29804 0 1707500 -390.29849 -390.29849 -12.176465 -18.0239 -4.0262032 -14.479293 -390.29849 0 1707600 -390.2985 -390.2985 -0.46167303 0.027483349 -2.1624605 0.74995804 -390.2985 0 1707700 -390.2985 -390.2985 0.0099422508 -0.029582613 0.0136776 0.045731765 -390.2985 0 1707800 -390.2985 -390.2985 -0.00067122957 -0.013323585 -0.0057246104 0.017034506 -390.2985 0 1707900 -390.2985 -390.2985 0.00094088342 0.00080317309 0.0012940521 0.00072542505 -390.2985 0 1708000 -390.2985 -390.2985 -8.2179502e-05 -0.00014159192 -0.000163945 5.8998414e-05 -390.2985 0 1708100 -390.2985 -390.2985 4.2379192e-07 4.9955051e-06 7.8216127e-06 -1.1545742e-05 -390.2985 0 1708200 -390.2985 -390.2985 -2.5988448e-08 -4.7292664e-08 -2.5048755e-08 -5.6239255e-09 -390.2985 0 1708300 -390.2985 -390.2985 -4.2619005e-09 -3.8885765e-10 -1.2023858e-08 -3.7298593e-10 -390.2985 0 1708400 -390.2985 -390.2985 -2.2230577e-10 -7.6515118e-10 -4.1973891e-10 5.1797278e-10 -390.2985 0 1708456 -390.2985 -390.2985 -1.6643598e-10 -7.8450854e-10 -4.5635936e-10 7.4155997e-10 -390.2985 0 Loop time of 1.16171 on 1 procs for 1076 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292375148 -390.298497851 -390.298497851 Force two-norm initial, final = 0.845528 1.59896e-12 Force max component initial, final = 0.765638 9.34427e-13 Final line search alpha, max atom move = 1 9.34427e-13 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99733 | 0.99733 | 0.99733 | 0.0 | 85.85 Neigh | 0.034664 | 0.034664 | 0.034664 | 0.0 | 2.98 Comm | 0.03104 | 0.03104 | 0.03104 | 0.0 | 2.67 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.10 Other | | 0.0973 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1708456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708456 -390.2663 -390.2663 195.15484 93.832903 77.408042 414.22358 -390.2663 0 1708500 -390.26875 -390.26875 -3.6043529 -3.8094525 -2.2190925 -4.7845136 -390.26875 0 1708600 -390.26883 -390.26883 -0.038035386 0.44315673 -1.5985363 1.0412734 -390.26883 0 1708700 -390.26883 -390.26883 0.24269174 0.27106427 0.23903809 0.21797286 -390.26883 0 1708800 -390.26883 -390.26883 -0.067441077 -0.17303394 0.081176687 -0.11046597 -390.26883 0 1708900 -390.26883 -390.26883 -0.007154654 -0.021358698 0.0046718546 -0.0047771183 -390.26883 0 1709000 -390.26883 -390.26883 -0.0036612854 -0.0034887745 -0.0070331656 -0.00046191608 -390.26883 0 1709100 -390.26883 -390.26883 -0.00064003488 -0.00094475184 0.00025023038 -0.0012255832 -390.26883 0 1709200 -390.26883 -390.26883 0.00085270988 -0.0032104074 0.0035831461 0.002185391 -390.26883 0 1709300 -390.26883 -390.26883 1.5674403e-07 1.7508488e-07 2.1694595e-07 7.8201255e-08 -390.26883 0 1709358 -390.26883 -390.26883 -1.7964595e-08 1.0153663e-08 -1.2865955e-07 6.4612103e-08 -390.26883 0 Loop time of 0.974703 on 1 procs for 902 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.266302417 -390.268833105 -390.268833105 Force two-norm initial, final = 0.539342 2.22731e-10 Force max component initial, final = 0.493393 1.53284e-10 Final line search alpha, max atom move = 1 1.53284e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8433 | 0.8433 | 0.8433 | 0.0 | 86.52 Neigh | 0.025644 | 0.025644 | 0.025644 | 0.0 | 2.63 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 3.49 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.10 Other | | 0.07062 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 1709358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709358 -390.23245 -390.23245 170.97898 54.408454 74.52071 384.00777 -390.23245 0 1709400 -390.23436 -390.23436 -47.312971 -54.080553 -37.545629 -50.312732 -390.23436 0 1709500 -390.23442 -390.23442 -0.80924123 -0.53589756 -0.76025671 -1.1315694 -390.23442 0 1709600 -390.23442 -390.23442 -0.48010201 -0.29906532 -0.87218792 -0.26905279 -390.23442 0 1709700 -390.23442 -390.23442 -0.19657262 -0.29670949 0.013578583 -0.30658694 -390.23442 0 1709800 -390.23442 -390.23442 0.12210322 -0.027991061 0.38868364 0.0056170718 -390.23442 0 1709900 -390.23442 -390.23442 0.024593243 0.01852947 0.0010135213 0.054236737 -390.23442 0 1710000 -390.23442 -390.23442 0.045407209 0.024913607 0.033972888 0.077335132 -390.23442 0 1710100 -390.23442 -390.23442 0.006079008 0.00087983717 0.00045557507 0.016901612 -390.23442 0 1710200 -390.23442 -390.23442 0.053589259 0.047752723 0.11323534 -0.00022028976 -390.23442 0 1710300 -390.23442 -390.23442 0.018214157 0.00083775199 0.012336627 0.041468091 -390.23442 0 1710400 -390.23442 -390.23442 0.016531098 0.0056378951 0.043824171 0.00013122853 -390.23442 0 1710500 -390.23442 -390.23442 -0.00069418498 -0.00072786639 -0.00033020713 -0.0010244814 -390.23442 0 1710600 -390.23442 -390.23442 3.938692e-05 2.5661043e-05 6.2941152e-05 2.9558565e-05 -390.23442 0 1710700 -390.23442 -390.23442 -7.9192563e-08 4.4597115e-07 -4.9885282e-08 -6.3366355e-07 -390.23442 0 1710800 -390.23442 -390.23442 1.3385106e-08 1.5759078e-08 4.8424505e-08 -2.4028265e-08 -390.23442 0 1710843 -390.23442 -390.23442 -1.966893e-09 -1.031116e-08 1.506882e-09 2.9035991e-09 -390.23442 0 Loop time of 1.43693 on 1 procs for 1485 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.232446399 -390.23442457 -390.23442457 Force two-norm initial, final = 0.490703 1.32148e-11 Force max component initial, final = 0.45753 1.22889e-11 Final line search alpha, max atom move = 1 1.22889e-11 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 85.96 Neigh | 0.026182 | 0.026182 | 0.026182 | 0.0 | 1.82 Comm | 0.044946 | 0.044946 | 0.044946 | 0.0 | 3.13 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.10 Other | | 0.1289 | | | 8.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 60 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 : 1710843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710843 -390.19634 -390.19634 180.8191 69.130713 73.133336 400.19324 -390.19634 0 1710900 -390.19826 -390.19826 -3.5666557 -3.2759041 -5.2731056 -2.1509573 -390.19826 0 1711000 -390.19832 -390.19832 2.0766307 3.8253002 -0.12279895 2.5273909 -390.19832 0 1711100 -390.19832 -390.19832 0.39799216 0.1528844 -0.032234544 1.0733266 -390.19832 0 1711200 -390.19832 -390.19832 -0.57625299 -1.6652348 1.2926787 -1.3562029 -390.19832 0 1711300 -390.19832 -390.19832 0.12765008 0.13693233 0.071394788 0.17462313 -390.19832 0 1711400 -390.19832 -390.19832 -0.00031104202 0.011177979 0.047870865 -0.05998197 -390.19832 0 1711500 -390.19832 -390.19832 -0.00088898883 -0.00042330387 -0.0019064275 -0.00033723509 -390.19832 0 1711600 -390.19832 -390.19832 -9.1472951e-05 -0.00051973768 0.00018481621 6.0502624e-05 -390.19832 0 1711700 -390.19832 -390.19832 -2.4805231e-07 -2.477412e-07 -2.3624096e-07 -2.6017478e-07 -390.19832 0 1711712 -390.19832 -390.19832 -4.055917e-10 -3.2987817e-08 -2.1687484e-08 5.3458525e-08 -390.19832 0 Loop time of 0.803956 on 1 procs for 869 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.196342774 -390.198319014 -390.198319014 Force two-norm initial, final = 0.508827 2.59551e-10 Force max component initial, final = 0.476935 7.47581e-11 Final line search alpha, max atom move = 1 7.47581e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69284 | 0.69284 | 0.69284 | 0.0 | 86.18 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 3.13 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 2.71 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.06315 | | | 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: 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 = 58 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 : 1711712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711712 -390.16354 -390.16354 186.77575 104.20947 63.583265 392.53451 -390.16354 0 1711800 -390.1654 -390.1654 -14.813347 -5.112972 -19.331202 -19.995866 -390.1654 0 1711900 -390.16542 -390.16542 0.19734398 0.21613297 0.21622515 0.15967382 -390.16542 0 1712000 -390.16542 -390.16542 -0.15692159 -0.081076113 0.22180085 -0.61148952 -390.16542 0 1712100 -390.16542 -390.16542 0.13061443 0.069592904 0.21543513 0.10681525 -390.16542 0 1712200 -390.16542 -390.16542 0.036441169 0.022776077 0.04199119 0.044556241 -390.16542 0 1712300 -390.16542 -390.16542 0.0066599144 0.018555957 0.0033248884 -0.0019011019 -390.16542 0 1712400 -390.16542 -390.16542 0.001424654 0.0011347466 0.0021993523 0.00093986315 -390.16542 0 1712500 -390.16542 -390.16542 3.1203515e-07 -8.0598348e-06 7.8437567e-06 1.1521836e-06 -390.16542 0 1712600 -390.16542 -390.16542 2.8659296e-08 2.4665276e-08 3.0781491e-08 3.0531119e-08 -390.16542 0 1712700 -390.16542 -390.16542 1.0924097e-08 4.6509223e-09 2.4782394e-08 3.3389757e-09 -390.16542 0 1712800 -390.16542 -390.16542 -2.6987517e-09 -3.4330781e-09 -5.723709e-09 1.060532e-09 -390.16542 0 1712808 -390.16542 -390.16542 1.1191503e-09 1.5467218e-09 5.4845983e-10 1.2622693e-09 -390.16542 0 Loop time of 1.03187 on 1 procs for 1096 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 = -390.163536611 -390.165417975 -390.165417975 Force two-norm initial, final = 0.504094 3.15447e-12 Force max component initial, final = 0.467941 1.8443e-12 Final line search alpha, max atom move = 1 1.8443e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88505 | 0.88505 | 0.88505 | 0.0 | 85.77 Neigh | 0.031873 | 0.031873 | 0.031873 | 0.0 | 3.09 Comm | 0.02834 | 0.02834 | 0.02834 | 0.0 | 2.75 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.11 Other | | 0.08525 | | | 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: 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 = 76 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 : 1712808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712808 -390.13879 -390.13879 178.83839 137.48566 46.676618 352.35288 -390.13879 0 1712900 -390.14027 -390.14027 -12.029231 0.7801897 -12.466564 -24.40132 -390.14027 0 1713000 -390.14029 -390.14029 0.095948426 0.15011628 0.011109001 0.12662 -390.14029 0 1713100 -390.14029 -390.14029 0.15785758 0.054096452 0.41096736 0.0085089303 -390.14029 0 1713200 -390.14029 -390.14029 0.22856062 0.12398106 0.42327168 0.13842913 -390.14029 0 1713300 -390.14029 -390.14029 0.026537446 0.023814636 0.04159596 0.014201741 -390.14029 0 1713400 -390.14029 -390.14029 0.00085316818 0.001568258 0.00084187912 0.00014936741 -390.14029 0 1713500 -390.14029 -390.14029 1.6472073e-05 1.7638285e-05 1.0309241e-05 2.1468693e-05 -390.14029 0 1713600 -390.14029 -390.14029 2.8088092e-09 -1.7167255e-08 -7.6707989e-09 3.3264482e-08 -390.14029 0 1713700 -390.14029 -390.14029 1.2468258e-09 -6.5605131e-09 7.8258214e-09 2.4751692e-09 -390.14029 0 1713716 -390.14029 -390.14029 -5.1404989e-09 -8.2317452e-09 1.1390904e-09 -8.3288419e-09 -390.14029 0 Loop time of 0.862533 on 1 procs for 908 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.138793132 -390.14029005 -390.14029005 Force two-norm initial, final = 0.464397 1.6339e-11 Force max component initial, final = 0.420175 9.93266e-12 Final line search alpha, max atom move = 1 9.93266e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73719 | 0.73719 | 0.73719 | 0.0 | 85.47 Neigh | 0.029728 | 0.029728 | 0.029728 | 0.0 | 3.45 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.11 Other | | 0.07074 | | | 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: 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 = 72 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 : 1713716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713716 -390.12494 -390.12494 140.27813 134.41442 22.328255 264.0917 -390.12494 0 1713800 -390.1257 -390.1257 -1.4674878 -2.3945836 0.47098378 -2.4788635 -390.1257 0 1713900 -390.12571 -390.12571 -1.0042823 -1.883974 -0.95144643 -0.17742643 -390.12571 0 1714000 -390.12571 -390.12571 -0.83271827 -1.1546281 -1.611698 0.26817133 -390.12571 0 1714100 -390.12571 -390.12571 -0.27634 0.042544352 -0.061025812 -0.81053853 -390.12571 0 1714200 -390.12571 -390.12571 -0.150964 -0.23182677 -0.19812622 -0.022939011 -390.12571 0 1714300 -390.12571 -390.12571 -0.11631666 -0.06928891 -0.100877 -0.17878406 -390.12571 0 1714400 -390.12571 -390.12571 -0.13612011 -0.085450635 -0.093817426 -0.22909226 -390.12571 0 1714500 -390.12571 -390.12571 0.00073200969 0.0048095223 -0.0033490039 0.00073551071 -390.12571 0 1714600 -390.12571 -390.12571 6.9117988e-05 0.00032362898 0.00010490186 -0.00022117688 -390.12571 0 1714700 -390.12571 -390.12571 0.0004089077 0.00040790121 0.000351505 0.00046731689 -390.12571 0 1714800 -390.12571 -390.12571 -1.6993175e-08 -8.6539534e-06 -1.07309e-05 1.9333874e-05 -390.12571 0 1714900 -390.12571 -390.12571 -9.1914901e-09 -7.8069197e-09 -1.1664686e-08 -8.1028649e-09 -390.12571 0 1714979 -390.12571 -390.12571 -3.8484535e-09 -2.8246067e-09 -4.9106233e-09 -3.8101303e-09 -390.12571 0 Loop time of 1.21208 on 1 procs for 1263 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.124942935 -390.125707196 -390.125707196 Force two-norm initial, final = 0.359637 8.32625e-12 Force max component initial, final = 0.31503 5.85993e-12 Final line search alpha, max atom move = 1 5.85993e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0514 | 1.0514 | 1.0514 | 0.0 | 86.74 Neigh | 0.025487 | 0.025487 | 0.025487 | 0.0 | 2.10 Comm | 0.032981 | 0.032981 | 0.032981 | 0.0 | 2.72 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.11 Other | | 0.1007 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1714979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714979 -390.12171 -390.12171 58.443405 65.630442 -9.1020531 118.80183 -390.12171 0 1715000 -390.12179 -390.12179 -0.9791508 2.8838816 -5.760355 -0.060978982 -390.12179 0 1715100 -390.12181 -390.12181 -0.064094151 -0.31117026 0.094581078 0.024306728 -390.12181 0 1715200 -390.12181 -390.12181 -0.52301587 -0.58470715 -0.60463091 -0.37970956 -390.12181 0 1715300 -390.12181 -390.12181 0.0012316866 0.0025802473 0.0011788726 -6.4059941e-05 -390.12181 0 1715400 -390.12181 -390.12181 -2.3289112e-06 1.5686232e-05 -3.6837409e-05 1.4164444e-05 -390.12181 0 1715500 -390.12181 -390.12181 7.7558103e-07 7.3396469e-07 8.1664835e-07 7.7613003e-07 -390.12181 0 1715600 -390.12181 -390.12181 5.1948107e-09 -8.9929183e-10 1.3156114e-08 3.3276102e-09 -390.12181 0 1715700 -390.12181 -390.12181 -4.5963185e-09 -1.2998685e-08 2.7463794e-09 -3.5366495e-09 -390.12181 0 1715719 -390.12181 -390.12181 1.5891238e-10 -2.549771e-10 2.8747987e-10 4.4423436e-10 -390.12181 0 Loop time of 0.654096 on 1 procs for 740 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.121712636 -390.121808214 -390.121808214 Force two-norm initial, final = 0.163116 1.51903e-12 Force max component initial, final = 0.141754 5.30061e-13 Final line search alpha, max atom move = 1 5.30061e-13 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56809 | 0.56809 | 0.56809 | 0.0 | 86.85 Neigh | 0.013838 | 0.013838 | 0.013838 | 0.0 | 2.12 Comm | 0.017705 | 0.017705 | 0.017705 | 0.0 | 2.71 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05361 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1715719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715719 -390.1277 -390.1277 -28.348757 -18.476026 -35.152232 -31.418012 -390.1277 0 1715800 -390.12783 -390.12783 -0.21118574 -0.80754797 0.078481708 0.095509035 -390.12783 0 1715900 -390.12783 -390.12783 0.20287057 0.25934844 0.079753073 0.26951019 -390.12783 0 1716000 -390.12783 -390.12783 0.0013338859 0.0023128538 0.0007802796 0.00090852441 -390.12783 0 1716100 -390.12783 -390.12783 -0.00027138406 -0.00057105313 3.8192749e-05 -0.00028129181 -390.12783 0 1716200 -390.12783 -390.12783 5.3470792e-06 5.9758639e-06 5.5252924e-06 4.5400812e-06 -390.12783 0 1716277 -390.12783 -390.12783 6.9730729e-09 1.3132322e-09 1.0697985e-08 8.9080015e-09 -390.12783 0 Loop time of 0.531696 on 1 procs for 558 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 = -390.12770371 -390.127832675 -390.127832675 Force two-norm initial, final = 0.0694812 1.96116e-11 Force max component initial, final = 0.0419479 1.27655e-11 Final line search alpha, max atom move = 1 1.27655e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46603 | 0.46603 | 0.46603 | 0.0 | 87.65 Neigh | 0.0048068 | 0.0048068 | 0.0048068 | 0.0 | 0.90 Comm | 0.014324 | 0.014324 | 0.014324 | 0.0 | 2.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.11 Other | | 0.04585 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1716277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716277 -390.14262 -390.14262 -91.686734 -70.406692 -48.59953 -156.05398 -390.14262 0 1716300 -390.14327 -390.14327 -8.3455686 -3.0966369 -15.37457 -6.5654994 -390.14327 0 1716400 -390.14334 -390.14334 -13.539876 -18.558523 -10.429479 -11.631626 -390.14334 0 1716500 -390.14334 -390.14334 0.0045264498 0.002931975 -0.0057704278 0.016417802 -390.14334 0 1716600 -390.14334 -390.14334 0.0053338939 0.031879726 -0.0071897995 -0.0086882445 -390.14334 0 1716700 -390.14334 -390.14334 -0.00076538396 -0.0065168261 0.0074330052 -0.0032123309 -390.14334 0 1716800 -390.14334 -390.14334 -0.00015250646 -0.0010475308 -0.00014450615 0.00073451757 -390.14334 0 1716900 -390.14334 -390.14334 -8.6393997e-05 -8.5669553e-05 -0.00011457343 -5.8939012e-05 -390.14334 0 1717000 -390.14334 -390.14334 3.0953771e-07 4.9118183e-07 1.140618e-07 3.233695e-07 -390.14334 0 1717100 -390.14334 -390.14334 -2.0084385e-08 -2.7928961e-08 1.9568124e-08 -5.189232e-08 -390.14334 0 1717185 -390.14334 -390.14334 -3.4203223e-09 6.8949914e-10 -4.6261206e-09 -6.3243453e-09 -390.14334 0 Loop time of 0.833868 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.142622515 -390.14334203 -390.14334203 Force two-norm initial, final = 0.224468 9.94812e-12 Force max component initial, final = 0.186208 7.54579e-12 Final line search alpha, max atom move = 1 7.54579e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72493 | 0.72493 | 0.72493 | 0.0 | 86.94 Neigh | 0.015083 | 0.015083 | 0.015083 | 0.0 | 1.81 Comm | 0.022802 | 0.022802 | 0.022802 | 0.0 | 2.73 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.11 Other | | 0.07 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 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 : 1717185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717185 -390.1658 -390.1658 -126.04616 -80.656817 -52.604502 -244.87717 -390.1658 0 1717200 -390.16697 -390.16697 -94.22553 -138.8798 -97.418254 -46.378541 -390.16697 0 1717300 -390.16714 -390.16714 2.0148232 1.6903071 2.6612756 1.6928871 -390.16714 0 1717400 -390.16715 -390.16715 -0.25304995 0.071720752 -0.35363587 -0.47723472 -390.16715 0 1717500 -390.16715 -390.16715 -0.27559306 -0.035048965 -0.41739086 -0.37433934 -390.16715 0 1717600 -390.16715 -390.16715 0.27149072 0.39014347 0.14459888 0.27972981 -390.16715 0 1717700 -390.16715 -390.16715 0.044131772 0.040642811 0.11218194 -0.020429435 -390.16715 0 1717800 -390.16715 -390.16715 0.00011775274 3.9984794e-05 -0.00030441783 0.00061769126 -390.16715 0 1717879 -390.16715 -390.16715 -2.6979391e-06 -1.5989427e-05 -3.4965403e-06 1.139215e-05 -390.16715 0 Loop time of 0.660187 on 1 procs for 694 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.165802018 -390.167148765 -390.167148765 Force two-norm initial, final = 0.329324 7.19884e-08 Force max component initial, final = 0.292135 1.90715e-08 Final line search alpha, max atom move = 1 1.90715e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55632 | 0.55632 | 0.55632 | 0.0 | 84.27 Neigh | 0.031846 | 0.031846 | 0.031846 | 0.0 | 4.82 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 2.91 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.05201 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 66 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 : 1717879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717879 -390.19504 -390.19504 -140.93636 -68.932117 -54.164843 -299.71213 -390.19504 0 1717900 -390.19659 -390.19659 -8.2317455 -20.689892 -9.0101976 5.0048527 -390.19659 0 1718000 -390.19674 -390.19674 -13.104583 3.6301407 -18.037527 -24.906362 -390.19674 0 1718100 -390.19675 -390.19675 -0.34842335 -0.53986472 -0.047025831 -0.45837949 -390.19675 0 1718200 -390.19675 -390.19675 -0.7882505 -1.2322211 -1.4042447 0.27171427 -390.19675 0 1718300 -390.19675 -390.19675 -0.03630794 0.055831382 -0.12886852 -0.035886683 -390.19675 0 1718400 -390.19675 -390.19675 -0.039074563 0.034969969 0.036310755 -0.18850441 -390.19675 0 1718500 -390.19675 -390.19675 -0.10140187 -0.18727414 -0.079586045 -0.037345424 -390.19675 0 1718600 -390.19675 -390.19675 -0.16754885 -0.25424793 -0.16636143 -0.082037183 -390.19675 0 1718700 -390.19675 -390.19675 0.00072423713 0.00067269752 -0.0032817655 0.0047817794 -390.19675 0 1718800 -390.19675 -390.19675 2.2963248e-05 -5.8420122e-06 0.00028246101 -0.00020772925 -390.19675 0 1718900 -390.19675 -390.19675 1.0353834e-05 -0.00023005284 -2.7605005e-05 0.00028871935 -390.19675 0 1719000 -390.19675 -390.19675 6.9159883e-06 1.1100835e-05 3.5577108e-06 6.0894195e-06 -390.19675 0 1719100 -390.19675 -390.19675 -9.4944675e-09 -9.0082876e-09 -1.6278178e-09 -1.7847297e-08 -390.19675 0 1719137 -390.19675 -390.19675 1.9596548e-09 -1.4475039e-09 5.6568482e-09 1.6696203e-09 -390.19675 0 Loop time of 1.16753 on 1 procs for 1258 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.195035432 -390.196748669 -390.196748669 Force two-norm initial, final = 0.389596 7.66299e-12 Force max component initial, final = 0.357458 6.74494e-12 Final line search alpha, max atom move = 1 6.74494e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 86.20 Neigh | 0.032147 | 0.032147 | 0.032147 | 0.0 | 2.75 Comm | 0.032983 | 0.032983 | 0.032983 | 0.0 | 2.83 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.11 Other | | 0.09446 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 79 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 : 1719137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719137 -390.22696 -390.22696 -152.64553 -65.785197 -56.813596 -335.33781 -390.22696 0 1719200 -390.22882 -390.22882 3.4819351 2.7558947 9.317774 -1.6278633 -390.22882 0 1719300 -390.22887 -390.22887 0.26813456 4.1447444 -2.8090843 -0.53125645 -390.22887 0 1719400 -390.22887 -390.22887 0.42965833 0.74470464 0.49377429 0.050496073 -390.22887 0 1719500 -390.22887 -390.22887 -0.0083302199 -0.012212366 -0.0039173198 -0.0088609742 -390.22887 0 1719600 -390.22887 -390.22887 -0.00015477222 0.00019553205 0.0014751762 -0.0021350249 -390.22887 0 1719700 -390.22887 -390.22887 -1.2766386e-05 3.0232093e-06 -1.2663386e-05 -2.8658982e-05 -390.22887 0 1719800 -390.22887 -390.22887 -1.8384416e-06 -2.140318e-06 -1.5710761e-06 -1.8039307e-06 -390.22887 0 1719900 -390.22887 -390.22887 4.6701337e-09 1.1072689e-08 2.3690413e-09 5.6867104e-10 -390.22887 0 1719991 -390.22887 -390.22887 -1.0554971e-09 -1.8044635e-09 5.8120825e-10 -1.9432362e-09 -390.22887 0 Loop time of 0.803279 on 1 procs for 854 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.226964041 -390.228873534 -390.228873534 Force two-norm initial, final = 0.430632 3.9501e-12 Force max component initial, final = 0.399838 2.31697e-12 Final line search alpha, max atom move = 1 2.31697e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68611 | 0.68611 | 0.68611 | 0.0 | 85.41 Neigh | 0.028071 | 0.028071 | 0.028071 | 0.0 | 3.49 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 2.87 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.06509 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 1719991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719991 -390.25876 -390.25876 -181.85844 -98.304767 -63.287387 -383.98316 -390.25876 0 1720000 -390.2604 -390.2604 105.9111 18.769984 58.656468 240.30684 -390.2604 0 1720100 -390.26111 -390.26111 8.2289069 5.1367072 12.973422 6.576592 -390.26111 0 1720200 -390.26113 -390.26113 -0.18334918 0.38754678 0.27676311 -1.2143574 -390.26113 0 1720300 -390.26113 -390.26113 -0.23247325 0.030901266 0.077027729 -0.80534875 -390.26113 0 1720400 -390.26113 -390.26113 -0.041034312 -0.039896269 -0.25383639 0.17062972 -390.26113 0 1720500 -390.26113 -390.26113 9.0237469e-05 0.0011688053 0.00062014351 -0.0015182364 -390.26113 0 1720578 -390.26113 -390.26113 1.0444401e-05 0.0001957728 4.9912225e-05 -0.00021435182 -390.26113 0 Loop time of 0.644443 on 1 procs for 587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.258756156 -390.261127539 -390.261127539 Force two-norm initial, final = 0.49654 3.72134e-07 Force max component initial, final = 0.45771 2.55502e-07 Final line search alpha, max atom move = 1 2.55502e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52729 | 0.52729 | 0.52729 | 0.0 | 81.82 Neigh | 0.043597 | 0.043597 | 0.043597 | 0.0 | 6.77 Comm | 0.018829 | 0.018829 | 0.018829 | 0.0 | 2.92 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05395 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 90 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 : 1720578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720578 -390.29119 -390.29119 -243.31578 -155.63411 -74.582564 -499.73067 -390.29119 0 1720600 -390.2951 -390.2951 23.848802 29.679812 24.743898 17.122696 -390.2951 0 1720700 -390.29556 -390.29556 -3.8903471 0.79911287 -5.0788325 -7.3913217 -390.29556 0 1720800 -390.29556 -390.29556 -0.054584135 -0.048733864 -0.082990058 -0.032028481 -390.29556 0 1720900 -390.29556 -390.29556 0.12066297 0.11181407 0.13963292 0.11054193 -390.29556 0 1721000 -390.29556 -390.29556 -0.016675804 -0.028862825 -0.009824931 -0.011339657 -390.29556 0 1721100 -390.29556 -390.29556 -0.0033438423 -0.0067348324 -0.0057985913 0.0025018969 -390.29556 0 1721200 -390.29556 -390.29556 -0.00021287247 -0.00018775685 -0.00046267828 1.181772e-05 -390.29556 0 1721300 -390.29556 -390.29556 -7.5167563e-06 -1.6197618e-05 -6.5629518e-07 -5.6963558e-06 -390.29556 0 1721400 -390.29556 -390.29556 6.3124662e-10 -1.011355e-09 2.0115952e-09 8.9349969e-10 -390.29556 0 1721435 -390.29556 -390.29556 2.9818289e-09 1.868438e-09 2.9393694e-09 4.1376793e-09 -390.29556 0 Loop time of 0.866651 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291192422 -390.295563521 -390.295563521 Force two-norm initial, final = 0.651433 7.4107e-12 Force max component initial, final = 0.595481 4.93025e-12 Final line search alpha, max atom move = 1 4.93025e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73635 | 0.73635 | 0.73635 | 0.0 | 84.96 Neigh | 0.030959 | 0.030959 | 0.030959 | 0.0 | 3.57 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 2.81 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.07394 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 1721435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721435 -390.33502 -390.33502 -356.0797 -219.99234 -92.890312 -755.35643 -390.33502 0 1721500 -390.34562 -390.34562 -45.556791 -56.866448 -65.973942 -13.829984 -390.34562 0 1721600 -390.34605 -390.34605 -1.3192269 -3.2261224 4.1209133 -4.8524715 -390.34605 0 1721700 -390.34606 -390.34606 -0.23437749 0.27674724 0.14866692 -1.1285466 -390.34606 0 1721800 -390.34606 -390.34606 0.24217026 1.4622632 -1.1181079 0.38235549 -390.34606 0 1721900 -390.34606 -390.34606 0.044351196 0.20513609 -0.11868601 0.046603504 -390.34606 0 1722000 -390.34606 -390.34606 0.033993694 0.12181668 -0.046917537 0.027081936 -390.34606 0 1722100 -390.34606 -390.34606 0.070149979 0.14597477 -0.046127502 0.11060267 -390.34606 0 1722200 -390.34606 -390.34606 -0.072258852 -0.029868816 0.086345332 -0.27325307 -390.34606 0 1722300 -390.34606 -390.34606 0.0090463774 0.008855713 0.0053686759 0.012914743 -390.34606 0 1722400 -390.34606 -390.34606 0.00048516194 0.00040479965 0.00052573832 0.00052494786 -390.34606 0 1722500 -390.34606 -390.34606 3.206177e-06 -3.3307248e-06 -8.2092208e-05 9.5041464e-05 -390.34606 0 1722600 -390.34606 -390.34606 2.0868029e-07 1.5179753e-06 -1.4694627e-07 -7.4498813e-07 -390.34606 0 1722700 -390.34606 -390.34606 1.0396356e-08 2.8692781e-08 -6.1838265e-09 8.6801121e-09 -390.34606 0 1722800 -390.34606 -390.34606 6.0272433e-10 7.4492193e-10 2.8541899e-10 7.7783207e-10 -390.34606 0 1722854 -390.34606 -390.34606 1.2440817e-09 3.2445723e-09 9.6613942e-10 -4.7846663e-10 -390.34606 0 Loop time of 1.46959 on 1 procs for 1419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.335018118 -390.346059731 -390.346059731 Force two-norm initial, final = 0.975816 4.11411e-12 Force max component initial, final = 0.899619 3.86151e-12 Final line search alpha, max atom move = 1 3.86151e-12 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 84.47 Neigh | 0.054499 | 0.054499 | 0.054499 | 0.0 | 3.71 Comm | 0.042245 | 0.042245 | 0.042245 | 0.0 | 2.87 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.02 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.11 Other | | 0.1295 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 123 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722854 -390.40542 -390.40542 -278.59959 -74.145434 -56.213041 -705.44029 -390.40542 0 1722900 -390.41239 -390.41239 24.570331 36.895157 -114.01808 150.83392 -390.41239 0 1723000 -390.41269 -390.41269 16.304448 21.429331 13.40867 14.075344 -390.41269 0 1723100 -390.4127 -390.4127 -0.80952864 -1.2411286 0.22652086 -1.4139782 -390.4127 0 1723200 -390.4127 -390.4127 -0.14343678 -0.09448186 -0.16521222 -0.17061626 -390.4127 0 1723300 -390.4127 -390.4127 -0.079222006 -0.049725661 -0.19973959 0.011799229 -390.4127 0 1723400 -390.4127 -390.4127 -0.033062085 -0.032554255 -0.071380639 0.0047486391 -390.4127 0 1723500 -390.4127 -390.4127 -0.042683084 -0.025976999 -0.012657063 -0.089415191 -390.4127 0 1723600 -390.4127 -390.4127 -0.016025078 -0.039559732 0.0056983569 -0.01421386 -390.4127 0 1723700 -390.4127 -390.4127 4.5586985e-05 0.0024473489 -0.0021745224 -0.00013606555 -390.4127 0 1723727 -390.4127 -390.4127 0.0026646118 0.0029866015 0.0014353022 0.0035719316 -390.4127 0 Loop time of 0.939025 on 1 procs for 873 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 = -390.405415243 -390.412703086 -390.412703086 Force two-norm initial, final = 0.879692 5.86083e-06 Force max component initial, final = 0.839498 4.25145e-06 Final line search alpha, max atom move = 1 4.25145e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 83.64 Neigh | 0.042149 | 0.042149 | 0.042149 | 0.0 | 4.49 Comm | 0.027352 | 0.027352 | 0.027352 | 0.0 | 2.91 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08302 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 94 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 : 1723727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723727 -390.47419 -390.47419 -168.73374 -2.4266056 -3.8336188 -499.941 -390.47419 0 1723800 -390.47734 -390.47734 3.9433841 10.298671 0.48814021 1.0433405 -390.47734 0 1723900 -390.4774 -390.4774 -0.37332852 0.50147155 -0.89529777 -0.72615933 -390.4774 0 1724000 -390.4774 -390.4774 -0.56310724 -0.40017831 -0.75864452 -0.53049887 -390.4774 0 1724100 -390.4774 -390.4774 0.31093928 -0.19135969 1.0498631 0.074314467 -390.4774 0 1724200 -390.4774 -390.4774 0.29806265 0.18696479 -0.12414803 0.8313712 -390.4774 0 1724300 -390.4774 -390.4774 0.030698521 0.03086577 0.036796765 0.024433028 -390.4774 0 1724366 -390.4774 -390.4774 0.042507844 -0.0043861845 0.043989995 0.087919721 -390.4774 0 Loop time of 0.669838 on 1 procs for 639 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474187533 -390.477400088 -390.477400088 Force two-norm initial, final = 0.619258 0.000132622 Force max component initial, final = 0.594669 0.000104599 Final line search alpha, max atom move = 1 0.000104599 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5595 | 0.5595 | 0.5595 | 0.0 | 83.53 Neigh | 0.031012 | 0.031012 | 0.031012 | 0.0 | 4.63 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 2.95 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.11 Other | | 0.05874 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 1724366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724366 -390.52942 -390.52942 -100.94907 -19.182026 37.68037 -321.34554 -390.52942 0 1724400 -390.53065 -390.53065 2.3865172 2.5881572 4.317364 0.25403036 -390.53065 0 1724500 -390.5307 -390.5307 -2.6930571 -5.0740954 -3.3121056 0.3070299 -390.5307 0 1724600 -390.5307 -390.5307 -0.38342485 0.27878099 -0.59885375 -0.83020177 -390.5307 0 1724700 -390.5307 -390.5307 0.69399059 1.0609944 -0.22929658 1.250274 -390.5307 0 1724800 -390.5307 -390.5307 -0.24136185 -0.10847754 -0.33712213 -0.27848588 -390.5307 0 1724900 -390.5307 -390.5307 -0.00052236941 -0.0045423207 0.019625193 -0.016649981 -390.5307 0 1725000 -390.5307 -390.5307 0.0020226495 -0.0033987436 0.0040119626 0.0054547293 -390.5307 0 1725100 -390.5307 -390.5307 -0.000289415 -0.0013955797 -0.00041110674 0.00093844148 -390.5307 0 1725200 -390.5307 -390.5307 2.261934e-08 -1.6545681e-08 1.3074743e-07 -4.6343725e-08 -390.5307 0 1725294 -390.5307 -390.5307 -1.2079228e-08 -4.4265372e-08 4.7506719e-09 3.2770169e-09 -390.5307 0 Loop time of 0.947514 on 1 procs for 928 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 = -390.529417421 -390.530702816 -390.530702816 Force two-norm initial, final = 0.401255 5.34773e-11 Force max component initial, final = 0.382142 5.26305e-11 Final line search alpha, max atom move = 1 5.26305e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80838 | 0.80838 | 0.80838 | 0.0 | 85.32 Neigh | 0.030291 | 0.030291 | 0.030291 | 0.0 | 3.20 Comm | 0.026353 | 0.026353 | 0.026353 | 0.0 | 2.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.11 Other | | 0.08131 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 60 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 : 1725294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725294 -390.5682 -390.5682 -33.149014 -10.140055 69.871682 -159.17867 -390.5682 0 1725300 -390.56842 -390.56842 36.318932 59.288106 35.348038 14.320653 -390.56842 0 1725400 -390.5685 -390.5685 -3.7538838 -3.6184465 -3.9763289 -3.6668759 -390.5685 0 1725500 -390.5685 -390.5685 -0.1027777 -0.013587519 -0.13643043 -0.15831516 -390.5685 0 1725600 -390.5685 -390.5685 -0.0011134296 -0.0025524085 0.001866256 -0.0026541364 -390.5685 0 1725700 -390.5685 -390.5685 -0.00029880407 -0.00024501976 -0.00038017957 -0.00027121287 -390.5685 0 1725800 -390.5685 -390.5685 -6.7684714e-08 7.3525925e-07 -1.0152134e-06 7.6899976e-08 -390.5685 0 1725900 -390.5685 -390.5685 1.7890753e-08 5.6716525e-08 -1.1097319e-08 8.0530539e-09 -390.5685 0 1726000 -390.5685 -390.5685 -5.353699e-10 -1.0136119e-09 1.7765809e-10 -7.7015588e-10 -390.5685 0 1726013 -390.5685 -390.5685 1.2807843e-10 -1.9690206e-09 1.5781466e-09 7.751092e-10 -390.5685 0 Loop time of 0.755027 on 1 procs for 719 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 = -390.568204081 -390.568504785 -390.568504785 Force two-norm initial, final = 0.213499 4.13224e-12 Force max component initial, final = 0.189269 2.34112e-12 Final line search alpha, max atom move = 1 2.34112e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64763 | 0.64763 | 0.64763 | 0.0 | 85.78 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 2.57 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 2.78 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.10 Other | | 0.06604 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 42 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 : 1726013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726013 -390.58989 -390.58989 29.208971 21.215092 88.915273 -22.503451 -390.58989 0 1726100 -390.58989 -390.58989 -0.22461014 0.2230725 -0.48003866 -0.41686424 -390.58989 0 1726200 -390.5899 -390.5899 -0.40235912 -0.2980004 -0.57798275 -0.33109422 -390.5899 0 1726300 -390.5899 -390.5899 -0.22088002 -0.33726985 -0.27589375 -0.049476455 -390.5899 0 1726400 -390.5899 -390.5899 -0.011234936 -0.013971281 -0.012375392 -0.0073581361 -390.5899 0 1726436 -390.5899 -390.5899 -0.0060789525 -0.0097016205 -0.022868886 0.014333649 -390.5899 0 Loop time of 0.47978 on 1 procs for 423 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589886718 -390.589895218 -390.589895218 Force two-norm initial, final = 0.112001 3.89612e-05 Force max component initial, final = 0.105718 2.71888e-05 Final line search alpha, max atom move = 1 2.71888e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41509 | 0.41509 | 0.41509 | 0.0 | 86.52 Neigh | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.36 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 2.53 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.05027 | | | 10.48 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 1726436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726436 -390.59419 -390.59419 52.619388 -3.2446439 91.911247 69.191561 -390.59419 0 1726500 -390.59433 -390.59433 -2.9537657 -2.7089572 -5.8459897 -0.30635035 -390.59433 0 1726600 -390.59434 -390.59434 -1.6791465 -3.4020396 -0.53506215 -1.1003377 -390.59434 0 1726700 -390.59434 -390.59434 -0.60323985 -0.74241275 -1.1091246 0.041817816 -390.59434 0 1726800 -390.59434 -390.59434 -0.0052802636 0.43636507 -0.65671965 0.20451378 -390.59434 0 1726900 -390.59434 -390.59434 0.057323134 0.034237076 0.12404265 0.013689673 -390.59434 0 1727000 -390.59434 -390.59434 0.0049149881 0.0010480022 0.0043319029 0.0093650591 -390.59434 0 1727075 -390.59434 -390.59434 -0.0069980321 -0.0032821891 -0.010934086 -0.0067778213 -390.59434 0 Loop time of 1.23819 on 1 procs for 639 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.594186353 -390.594339709 -390.594339709 Force two-norm initial, final = 0.143144 1.76738e-05 Force max component initial, final = 0.109285 1.30004e-05 Final line search alpha, max atom move = 1 1.30004e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 86.64 Neigh | 0.0074739 | 0.0074739 | 0.0074739 | 0.0 | 0.60 Comm | 0.031719 | 0.031719 | 0.031719 | 0.0 | 2.56 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.07 Other | | 0.1253 | | | 10.12 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1727075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727075 -390.58003 -390.58003 72.865216 -31.565244 91.419236 158.74165 -390.58003 0 1727100 -390.58054 -390.58054 12.107065 14.698693 7.9374896 13.685014 -390.58054 0 1727200 -390.58058 -390.58058 -0.89516737 1.0084724 -1.236626 -2.4573486 -390.58058 0 1727300 -390.58058 -390.58058 -0.79754257 -0.15720443 -1.1815976 -1.0538257 -390.58058 0 1727400 -390.58058 -390.58058 0.080677163 -0.13520032 0.049856595 0.32737521 -390.58058 0 1727500 -390.58058 -390.58058 0.1163946 0.11419732 0.12062581 0.11436068 -390.58058 0 1727600 -390.58058 -390.58058 -0.0095761654 -0.017408587 0.0076453727 -0.018965282 -390.58058 0 1727700 -390.58058 -390.58058 -0.002284318 -0.0057543566 0.01095249 -0.012051088 -390.58058 0 1727800 -390.58058 -390.58058 -0.0013505888 -0.0055408737 -0.0047724159 0.0062615234 -390.58058 0 1727900 -390.58058 -390.58058 -3.6128211e-05 -1.9265461e-05 -8.7353741e-05 -1.7654298e-06 -390.58058 0 1727903 -390.58058 -390.58058 8.0775681e-06 -0.00027659002 0.00013581171 0.00016501102 -390.58058 0 Loop time of 1.83455 on 1 procs for 828 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580032808 -390.580580757 -390.580580757 Force two-norm initial, final = 0.233656 5.06629e-07 Force max component initial, final = 0.188761 3.28975e-07 Final line search alpha, max atom move = 1 3.28975e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6064 | 1.6064 | 1.6064 | 0.0 | 87.57 Neigh | 0.03088 | 0.03088 | 0.03088 | 0.0 | 1.68 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 2.09 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1576 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 38 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 : 1727903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727903 -390.54817 -390.54817 127.40844 17.610436 80.88475 283.73015 -390.54817 0 1728000 -390.54963 -390.54963 1.0515891 5.724108 -7.5476935 4.9783529 -390.54963 0 1728100 -390.54964 -390.54964 0.70115398 1.2450452 1.3068361 -0.44841935 -390.54964 0 1728200 -390.54964 -390.54964 1.5163625 0.17308301 2.3055738 2.0704307 -390.54964 0 1728300 -390.54964 -390.54964 -1.3939888 -1.2753629 -1.9318001 -0.97480348 -390.54964 0 1728400 -390.54965 -390.54965 0.0046713553 0.035434262 -0.014335685 -0.0070845104 -390.54965 0 1728422 -390.54965 -390.54965 0.0061502688 0.006301741 0.011797973 0.00035109197 -390.54965 0 Loop time of 0.804817 on 1 procs for 519 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.548170795 -390.549645038 -390.549645038 Force two-norm initial, final = 0.37019 2.16324e-05 Force max component initial, final = 0.337422 1.40325e-05 Final line search alpha, max atom move = 1 1.40325e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65866 | 0.65866 | 0.65866 | 0.0 | 81.84 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 5.18 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.45 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.08 Other | | 0.07599 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 54 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 : 1728422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728422 -390.50677 -390.50677 188.86579 81.975186 59.993845 424.62834 -390.50677 0 1728500 -390.51005 -390.51005 -7.0337242 2.0757489 -14.265763 -8.9111583 -390.51005 0 1728600 -390.51012 -390.51012 -0.9672043 -2.4033495 0.21974776 -0.71801114 -390.51012 0 1728700 -390.51012 -390.51012 0.012332051 0.0089713326 0.013624337 0.014400483 -390.51012 0 1728800 -390.51012 -390.51012 0.0013374776 0.00092522587 0.0016086187 0.0014785882 -390.51012 0 1728900 -390.51012 -390.51012 -0.00025855725 -0.00024836234 -0.00028080507 -0.00024650434 -390.51012 0 1729000 -390.51012 -390.51012 -4.3343606e-06 -1.4478003e-05 -4.4542321e-05 4.6017242e-05 -390.51012 0 1729089 -390.51012 -390.51012 2.6154684e-06 2.3630259e-06 2.6246065e-06 2.8587729e-06 -390.51012 0 Loop time of 0.829917 on 1 procs for 667 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50677444 -390.510116052 -390.510116052 Force two-norm initial, final = 0.54341 5.45193e-09 Force max component initial, final = 0.505084 3.4002e-09 Final line search alpha, max atom move = 1 3.4002e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72041 | 0.72041 | 0.72041 | 0.0 | 86.80 Neigh | 0.027355 | 0.027355 | 0.027355 | 0.0 | 3.30 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.14 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.09 Other | | 0.06357 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 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 : 1729089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729089 -390.54062 -390.54062 -139.89738 -54.217286 -51.265602 -314.20925 -390.54062 0 1729100 -390.54201 -390.54201 -33.249915 -67.991471 -42.471469 10.713195 -390.54201 0 1729200 -390.5424 -390.5424 -0.42894744 -1.7172775 -0.023618731 0.45405391 -390.5424 0 1729300 -390.54241 -390.54241 2.1293458 1.6645269 2.3569245 2.366586 -390.54241 0 1729400 -390.54241 -390.54241 -0.097384185 -0.14783062 -0.086164051 -0.058157885 -390.54241 0 1729500 -390.54241 -390.54241 -0.0084672265 -0.013516873 0.0003367318 -0.012221538 -390.54241 0 1729600 -390.54241 -390.54241 -0.00061040703 -0.00051991019 -0.00061054675 -0.00070076415 -390.54241 0 1729700 -390.54241 -390.54241 -5.3411477e-05 4.4083411e-05 0.00027998451 -0.00048430235 -390.54241 0 1729800 -390.54241 -390.54241 -2.7504262e-07 1.9704874e-05 -2.2301205e-05 1.7712027e-06 -390.54241 0 1729900 -390.54241 -390.54241 2.8718741e-08 4.7906653e-09 3.2954308e-08 4.841125e-08 -390.54241 0 1730000 -390.54241 -390.54241 -1.6495556e-09 -2.2760063e-09 -5.5109244e-09 2.8382639e-09 -390.54241 0 1730100 -390.54241 -390.54241 -3.041954e-09 -5.050465e-09 9.7874272e-10 -5.0541398e-09 -390.54241 0 1730115 -390.54241 -390.54241 3.8441101e-09 6.1280306e-10 4.3857708e-09 6.5337563e-09 -390.54241 0 Loop time of 1.80303 on 1 procs for 1026 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540622999 -390.542410555 -390.542410555 Force two-norm initial, final = 0.397228 1.06052e-11 Force max component initial, final = 0.373874 7.77502e-12 Final line search alpha, max atom move = 1 7.77502e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5808 | 1.5808 | 1.5808 | 0.0 | 87.67 Neigh | 0.038305 | 0.038305 | 0.038305 | 0.0 | 2.12 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 2.26 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.06 Other | | 0.1419 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 71 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 : 1730115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730115 -390.49981 -390.49981 184.26801 114.74669 11.022638 427.03471 -390.49981 0 1730200 -390.50374 -390.50374 0.35625636 5.0485876 -4.015305 0.035486447 -390.50374 0 1730300 -390.50383 -390.50383 -0.47630364 -1.2118506 1.8854542 -2.1025145 -390.50383 0 1730400 -390.50383 -390.50383 -1.3418831 -3.3773022 -0.0033683317 -0.64497883 -390.50383 0 1730500 -390.50383 -390.50383 0.16404619 -0.082359333 0.27661896 0.29787894 -390.50383 0 1730600 -390.50383 -390.50383 0.017477197 0.020884929 0.010560853 0.020985809 -390.50383 0 1730700 -390.50383 -390.50383 -0.0053851143 0.0045219794 -0.030058099 0.0093807771 -390.50383 0 1730800 -390.50383 -390.50383 -0.00036875189 -0.0003312214 0.00078938037 -0.0015644146 -390.50383 0 1730900 -390.50383 -390.50383 1.8498735e-08 6.7467024e-07 -5.2919268e-07 -8.9981353e-08 -390.50383 0 1731000 -390.50383 -390.50383 2.2035443e-08 3.5987329e-08 1.431939e-08 1.5799609e-08 -390.50383 0 1731100 -390.50383 -390.50383 6.6570328e-10 2.1380588e-09 -9.3678588e-10 7.9583697e-10 -390.50383 0 1731110 -390.50383 -390.50383 -8.3045221e-10 -5.7684371e-10 -1.434574e-09 -4.7993892e-10 -390.50383 0 Loop time of 1.00781 on 1 procs for 995 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 = -390.499810247 -390.50383057 -390.50383057 Force two-norm initial, final = 0.547912 2.14368e-12 Force max component initial, final = 0.507976 1.7075e-12 Final line search alpha, max atom move = 1 1.7075e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84125 | 0.84125 | 0.84125 | 0.0 | 83.47 Neigh | 0.046099 | 0.046099 | 0.046099 | 0.0 | 4.57 Comm | 0.030167 | 0.030167 | 0.030167 | 0.0 | 2.99 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.11 Other | | 0.08901 | | | 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: 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 = 92 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 : 1731110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731110 -390.47149 -390.47149 200.80556 162.00199 -1.0212461 441.43593 -390.47149 0 1731200 -390.4752 -390.4752 -1.0877907 -0.53682594 -0.60939588 -2.1171502 -390.4752 0 1731300 -390.47531 -390.47531 1.3328886 1.1740538 1.3105454 1.5140667 -390.47531 0 1731400 -390.47531 -390.47531 0.67534432 0.92087112 0.33255518 0.77260665 -390.47531 0 1731500 -390.47531 -390.47531 0.03696468 0.024178513 0.18497978 -0.098264257 -390.47531 0 1731600 -390.47531 -390.47531 -0.029410928 -0.027933315 -0.093800465 0.033500996 -390.47531 0 1731700 -390.47531 -390.47531 -0.003297745 -0.0037710595 -0.0084745752 0.0023523995 -390.47531 0 1731800 -390.47531 -390.47531 -0.0040052903 -0.0024849416 -0.0046777396 -0.0048531896 -390.47531 0 1731900 -390.47531 -390.47531 0.00026738598 0.00029495666 0.00027427158 0.00023292968 -390.47531 0 1732000 -390.47531 -390.47531 1.0008579e-06 5.2686451e-07 1.4322722e-06 1.0434371e-06 -390.47531 0 1732100 -390.47531 -390.47531 5.0515822e-08 1.7560985e-07 -1.712918e-07 1.4722942e-07 -390.47531 0 1732200 -390.47531 -390.47531 2.2401175e-08 2.386824e-08 2.6682745e-08 1.6652541e-08 -390.47531 0 1732223 -390.47531 -390.47531 3.1307948e-09 4.3647337e-09 -6.2078589e-10 5.6484365e-09 -390.47531 0 Loop time of 1.44945 on 1 procs for 1113 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.471491934 -390.475312022 -390.475312022 Force two-norm initial, final = 0.579193 1.1256e-11 Force max component initial, final = 0.525348 6.72181e-12 Final line search alpha, max atom move = 1 6.72181e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2378 | 1.2378 | 1.2378 | 0.0 | 85.40 Neigh | 0.052997 | 0.052997 | 0.052997 | 0.0 | 3.66 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 2.19 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.09 Other | | 0.1254 | | | 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: 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 = 76 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 : 1732223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732223 -390.44846 -390.44846 22.392111 -10.714102 -25.870511 103.76095 -390.44846 0 1732300 -390.4486 -390.4486 0.60896839 0.72459099 0.54820244 0.55411172 -390.4486 0 1732400 -390.4486 -390.4486 -0.11076236 -0.29559492 0.11351269 -0.15020484 -390.4486 0 1732500 -390.4486 -390.4486 -0.14103516 -0.14354765 0.045229085 -0.32478692 -390.4486 0 1732600 -390.4486 -390.4486 0.010403715 0.0086523729 -0.014096523 0.036655296 -390.4486 0 1732700 -390.4486 -390.4486 0.00099618675 0.020080383 -0.0099597922 -0.0071320302 -390.4486 0 1732800 -390.4486 -390.4486 -0.017314194 -0.029372645 -0.0044643282 -0.018105608 -390.4486 0 1732900 -390.4486 -390.4486 0.00015051596 0.0019673801 -0.0031716848 0.0016558525 -390.4486 0 1733000 -390.4486 -390.4486 4.3560517e-05 3.4005099e-05 0.00010603139 -9.3549379e-06 -390.4486 0 1733100 -390.4486 -390.4486 1.891667e-06 1.6321708e-06 1.4954946e-06 2.5473357e-06 -390.4486 0 1733175 -390.4486 -390.4486 -5.4270958e-10 -1.5960231e-09 -2.0682804e-09 2.0361748e-09 -390.4486 0 Loop time of 1.1925 on 1 procs for 952 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.44845882 -390.448602488 -390.448602488 Force two-norm initial, final = 0.131464 1.08837e-11 Force max component initial, final = 0.123539 2.46274e-12 Final line search alpha, max atom move = 1 2.46274e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 89.03 Neigh | 0.014121 | 0.014121 | 0.014121 | 0.0 | 1.18 Comm | 0.024879 | 0.024879 | 0.024879 | 0.0 | 2.09 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.09 Other | | 0.09062 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1733175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733175 -390.41804 -390.41804 -66.450024 -119.52209 -41.730152 -38.097833 -390.41804 0 1733200 -390.41811 -390.41811 -1.6353264 5.2907984 -9.9518008 -0.2449768 -390.41811 0 1733300 -390.41811 -390.41811 -0.032319341 -0.0087399257 -0.031244738 -0.056973361 -390.41811 0 1733400 -390.41811 -390.41811 0.0024456916 0.0089917814 -0.010288944 0.0086342377 -390.41811 0 1733500 -390.41811 -390.41811 0.00031277375 0.0018050311 0.00038690359 -0.0012536134 -390.41811 0 1733560 -390.41811 -390.41811 0.0024861342 0.0024650548 0.0025908301 0.0024025176 -390.41811 0 Loop time of 0.7876 on 1 procs for 385 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.418038519 -390.418110963 -390.418110963 Force two-norm initial, final = 0.159386 5.13792e-06 Force max component initial, final = 0.142311 3.0845e-06 Final line search alpha, max atom move = 1 3.0845e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 87.89 Neigh | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.14 Comm | 0.010502 | 0.010502 | 0.010502 | 0.0 | 1.33 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.06 Other | | 0.08321 | | | 10.56 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1733560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733560 -390.38595 -390.38595 -90.145823 -164.66015 -47.193663 -58.583658 -390.38595 0 1733600 -390.38612 -390.38612 0.76918845 1.6550372 0.59517779 0.057350383 -390.38612 0 1733700 -390.38613 -390.38613 -0.17171135 -0.10659341 -0.30954272 -0.098997907 -390.38613 0 1733800 -390.38613 -390.38613 0.051622435 0.00052832614 -0.012610235 0.16694921 -390.38613 0 1733900 -390.38613 -390.38613 0.0020486085 0.0020467219 0.0044892421 -0.00039013862 -390.38613 0 1733969 -390.38613 -390.38613 0.00074061594 0.00032182339 0.0017900177 0.00011000668 -390.38613 0 Loop time of 0.450432 on 1 procs for 409 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.385946065 -390.386129635 -390.386129635 Force two-norm initial, final = 0.219332 2.31465e-06 Force max component initial, final = 0.196036 2.13076e-06 Final line search alpha, max atom move = 1 2.13076e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39977 | 0.39977 | 0.39977 | 0.0 | 88.75 Neigh | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 1.66 Comm | 0.010459 | 0.010459 | 0.010459 | 0.0 | 2.32 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.09 Other | | 0.03222 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 20 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 : 1733969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733969 -390.35646 -390.35646 -63.851517 -141.77784 -37.655959 -12.120752 -390.35646 0 1734000 -390.35656 -390.35656 -2.4764875 -5.1101751 4.3956765 -6.7149638 -390.35656 0 1734100 -390.35657 -390.35657 -0.0062510139 0.14892713 0.052317454 -0.21999762 -390.35657 0 1734200 -390.35657 -390.35657 0.0066196269 -0.0013604482 0.023750874 -0.0025315448 -390.35657 0 1734300 -390.35657 -390.35657 -0.0087195806 -0.019219644 -0.0068422607 -9.6836952e-05 -390.35657 0 1734315 -390.35657 -390.35657 0.015703137 0.015872438 0.017663532 0.01357344 -390.35657 0 Loop time of 0.305798 on 1 procs for 346 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.356457767 -390.3565661 -390.3565661 Force two-norm initial, final = 0.178387 3.31918e-05 Force max component initial, final = 0.16877 2.10238e-05 Final line search alpha, max atom move = 1 2.10238e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26885 | 0.26885 | 0.26885 | 0.0 | 87.92 Neigh | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.45 Comm | 0.0082853 | 0.0082853 | 0.0082853 | 0.0 | 2.71 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.03 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.12 Other | | 0.02683 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1734315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734315 -390.33319 -390.33319 10.274895 -47.323744 -6.028587 84.177016 -390.33319 0 1734400 -390.33322 -390.33322 0.025872049 0.22716073 -0.027907935 -0.12163665 -390.33322 0 1734500 -390.33322 -390.33322 -0.0031380502 -0.22536691 -0.12797983 0.34393259 -390.33322 0 1734600 -390.33322 -390.33322 -0.43217346 -0.51937263 -0.62370256 -0.15344518 -390.33322 0 1734700 -390.33322 -390.33322 -0.0058828543 0.019204333 -0.022599672 -0.014253224 -390.33322 0 1734800 -390.33322 -390.33322 -2.6553635e-05 -0.00025229449 0.0010405728 -0.00086793923 -390.33322 0 1734900 -390.33322 -390.33322 0.00069327697 0.00080296452 0.00029907623 0.00097779016 -390.33322 0 1735000 -390.33322 -390.33322 1.4910479e-06 -1.3696119e-05 -7.8407389e-06 2.6010002e-05 -390.33322 0 1735100 -390.33322 -390.33322 1.3598061e-09 -1.2168237e-09 3.1970754e-09 2.0991666e-09 -390.33322 0 1735200 -390.33322 -390.33322 1.7345347e-08 2.9895842e-08 -6.0751913e-09 2.821539e-08 -390.33322 0 1735203 -390.33322 -390.33322 -9.9976829e-10 -1.3264014e-09 2.5157419e-10 -1.9244777e-09 -390.33322 0 Loop time of 1.08612 on 1 procs for 888 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.333186024 -390.333221601 -390.333221601 Force two-norm initial, final = 0.115983 6.14864e-12 Force max component initial, final = 0.100192 2.29043e-12 Final line search alpha, max atom move = 1 2.29043e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9915 | 0.9915 | 0.9915 | 0.0 | 91.29 Neigh | 0.0043116 | 0.0043116 | 0.0043116 | 0.0 | 0.40 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 1.95 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.09 Other | | 0.06797 | | | 6.26 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1735203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735203 -390.31896 -390.31896 111.7925 88.725916 40.828139 205.82343 -390.31896 0 1735300 -390.31926 -390.31926 -3.3033103 -2.8637517 -5.7676518 -1.2785276 -390.31926 0 1735400 -390.31926 -390.31926 1.4949997 1.3065733 2.8638505 0.31457531 -390.31926 0 1735500 -390.31926 -390.31926 0.14487608 0.6138468 -0.13978715 -0.039431413 -390.31926 0 1735600 -390.31926 -390.31926 0.047552724 0.068584916 0.06947116 0.0046020967 -390.31926 0 1735700 -390.31926 -390.31926 -0.030250886 -0.022423879 -0.035054944 -0.033273834 -390.31926 0 1735800 -390.31926 -390.31926 -0.01760504 0.014570692 -0.049016881 -0.018368932 -390.31926 0 1735900 -390.31926 -390.31926 -0.012707517 -0.015383492 -0.0095826315 -0.013156427 -390.31926 0 1736000 -390.31926 -390.31926 -0.022995277 -0.024705444 -0.015059058 -0.029221328 -390.31926 0 1736100 -390.31926 -390.31926 0.00024742104 0.00027256855 0.0002811089 0.00018858567 -390.31926 0 1736200 -390.31926 -390.31926 -1.1534416e-05 -1.2986524e-05 -1.1907284e-05 -9.7094397e-06 -390.31926 0 1736282 -390.31926 -390.31926 2.457961e-06 2.6729086e-06 1.9647453e-06 2.7362289e-06 -390.31926 0 Loop time of 1.66067 on 1 procs for 1079 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.318956649 -390.319256787 -390.319256787 Force two-norm initial, final = 0.27295 5.161e-09 Force max component initial, final = 0.244987 3.25689e-09 Final line search alpha, max atom move = 1 3.25689e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4255 | 1.4255 | 1.4255 | 0.0 | 85.84 Neigh | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.12 Comm | 0.048482 | 0.048482 | 0.048482 | 0.0 | 2.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.07 Other | | 0.1668 | | | 10.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1736282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736282 -390.31555 -390.31555 192.71224 197.31489 78.794583 302.02724 -390.31555 0 1736300 -390.31618 -390.31618 -70.72481 -105.49977 -32.789456 -73.885204 -390.31618 0 1736400 -390.31642 -390.31642 -5.8764251 1.7408437 0.70714956 -20.077269 -390.31642 0 1736500 -390.31642 -390.31642 0.13493137 0.07244045 0.65673858 -0.3243849 -390.31642 0 1736600 -390.31642 -390.31642 -0.068931702 -0.015121978 -0.03334602 -0.15832711 -390.31642 0 1736700 -390.31642 -390.31642 0.007388813 0.0092376613 0.0082888034 0.0046399742 -390.31642 0 1736800 -390.31642 -390.31642 0.00094039594 -0.00054274831 -0.0098397617 0.013203698 -390.31642 0 1736900 -390.31642 -390.31642 0.0023334349 0.0030879854 0.0021381798 0.0017741394 -390.31642 0 1737000 -390.31642 -390.31642 -1.9060954e-06 -4.4013399e-05 1.6198379e-05 2.2096733e-05 -390.31642 0 1737100 -390.31642 -390.31642 -6.3475351e-08 -6.0986779e-08 -3.9133602e-08 -9.0305672e-08 -390.31642 0 1737197 -390.31642 -390.31642 -1.6321404e-08 -1.3748705e-08 -1.3298743e-08 -2.1916765e-08 -390.31642 0 Loop time of 0.826549 on 1 procs for 915 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 = -390.315548407 -390.316422334 -390.316422334 Force two-norm initial, final = 0.443286 3.91575e-11 Force max component initial, final = 0.359563 2.6094e-11 Final line search alpha, max atom move = 1 2.6094e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71248 | 0.71248 | 0.71248 | 0.0 | 86.20 Neigh | 0.021785 | 0.021785 | 0.021785 | 0.0 | 2.64 Comm | 0.022344 | 0.022344 | 0.022344 | 0.0 | 2.70 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.11 Other | | 0.0689 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 48 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 : 1737197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737197 -390.32264 -390.32264 209.88879 215.5891 95.254587 318.8227 -390.32264 0 1737200 -390.32271 -390.32271 43.908356 44.299444 49.796726 37.628898 -390.32271 0 1737300 -390.32371 -390.32371 -0.72670397 0.69994936 -2.9398341 0.059772865 -390.32371 0 1737400 -390.32374 -390.32374 -0.15648447 0.00033961995 -0.072902461 -0.39689056 -390.32374 0 1737500 -390.32374 -390.32374 -0.2722277 -0.13878805 -0.27938867 -0.39850638 -390.32374 0 1737600 -390.32374 -390.32374 -0.0016226059 -0.0086074605 -0.00064933126 0.0043889741 -390.32374 0 1737635 -390.32374 -390.32374 0.00017915633 -0.00038310584 -0.00021953145 0.0011401063 -390.32374 0 Loop time of 0.569647 on 1 procs for 438 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.322643758 -390.323739675 -390.323739675 Force two-norm initial, final = 0.476447 3.07617e-06 Force max component initial, final = 0.37969 1.3579e-06 Final line search alpha, max atom move = 1 1.3579e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49133 | 0.49133 | 0.49133 | 0.0 | 86.25 Neigh | 0.028353 | 0.028353 | 0.028353 | 0.0 | 4.98 Comm | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.08 Other | | 0.03654 | | | 6.41 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 62 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 : 1737635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737635 -390.33634 -390.33634 169.059 159.5145 87.735338 259.92715 -390.33634 0 1737700 -390.33698 -390.33698 2.1262199 -3.2515801 3.2874369 6.3428029 -390.33698 0 1737800 -390.33702 -390.33702 -6.0727643 -7.6951384 -2.0281336 -8.495021 -390.33702 0 1737900 -390.33702 -390.33702 -0.16778464 -0.072436677 -1.1274117 0.69649443 -390.33702 0 1738000 -390.33702 -390.33702 -0.00082409971 0.0024781812 -0.0024418416 -0.0025086387 -390.33702 0 1738100 -390.33702 -390.33702 -0.0026618643 -0.0030644328 -0.0024980124 -0.0024231477 -390.33702 0 1738200 -390.33702 -390.33702 -4.1777053e-05 -4.544168e-05 -3.9829373e-05 -4.0060106e-05 -390.33702 0 1738300 -390.33702 -390.33702 -3.8626568e-07 3.1420928e-06 -4.4880164e-06 1.8712656e-07 -390.33702 0 1738400 -390.33702 -390.33702 1.3401231e-07 3.4803502e-08 6.0860378e-07 -2.4137035e-07 -390.33702 0 1738447 -390.33702 -390.33702 -3.2737121e-09 -2.3248808e-09 -3.4767243e-09 -4.0195313e-09 -390.33702 0 Loop time of 0.916758 on 1 procs for 812 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336342736 -390.337016472 -390.337016472 Force two-norm initial, final = 0.381167 8.04023e-12 Force max component initial, final = 0.309673 4.78911e-12 Final line search alpha, max atom move = 1 4.78911e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79462 | 0.79462 | 0.79462 | 0.0 | 86.68 Neigh | 0.023183 | 0.023183 | 0.023183 | 0.0 | 2.53 Comm | 0.022197 | 0.022197 | 0.022197 | 0.0 | 2.42 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.09 Other | | 0.07576 | | | 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: 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 = 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 : 1738447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738447 -390.35067 -390.35067 82.560129 64.001744 58.996227 124.68242 -390.35067 0 1738500 -390.35076 -390.35076 0.36362657 -0.55149861 -0.11051379 1.7528921 -390.35076 0 1738600 -390.35077 -390.35077 -0.1504967 -0.18450654 -0.17393312 -0.093050444 -390.35077 0 1738700 -390.35077 -390.35077 -0.2176726 0.017119887 -0.29410894 -0.37602876 -390.35077 0 1738800 -390.35077 -390.35077 0.2709117 1.0843256 -0.10254343 -0.16904704 -390.35077 0 1738900 -390.35077 -390.35077 0.095206076 0.27773739 0.0064714417 0.0014093951 -390.35077 0 1739000 -390.35077 -390.35077 0.046089995 0.081211314 0.0043584455 0.052700226 -390.35077 0 1739100 -390.35077 -390.35077 0.0021100153 0.0052719667 0.0015275809 -0.00046950168 -390.35077 0 1739200 -390.35077 -390.35077 4.5887634e-05 0.00074432667 0.00030929574 -0.00091595951 -390.35077 0 1739238 -390.35077 -390.35077 7.5156877e-07 2.1527363e-07 1.5205351e-06 5.1889759e-07 -390.35077 0 Loop time of 1.57852 on 1 procs for 791 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350669973 -390.35076645 -390.35076645 Force two-norm initial, final = 0.181776 1.94304e-08 Force max component initial, final = 0.14859 3.95963e-09 Final line search alpha, max atom move = 1 3.95963e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 85.64 Neigh | 0.03415 | 0.03415 | 0.03415 | 0.0 | 2.16 Comm | 0.055281 | 0.055281 | 0.055281 | 0.0 | 3.50 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.06 Other | | 0.1362 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 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 = 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 : 1739238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739238 -390.36186 -390.36186 -43.95517 -56.999772 22.865547 -97.731284 -390.36186 0 1739300 -390.36235 -390.36235 -10.3482 -14.838889 -16.646085 0.44037463 -390.36235 0 1739400 -390.36237 -390.36237 1.0797985 1.8115957 0.43890861 0.98889125 -390.36237 0 1739500 -390.36237 -390.36237 0.19945226 0.082029472 0.61558521 -0.099257904 -390.36237 0 1739600 -390.36237 -390.36237 0.026918966 0.27019986 -0.19580314 0.0063601749 -390.36237 0 1739700 -390.36237 -390.36237 -0.0024764983 -0.0022403151 -0.0026627824 -0.0025263974 -390.36237 0 1739800 -390.36237 -390.36237 -0.0015504698 -0.0017578353 -0.0014062241 -0.00148735 -390.36237 0 1739900 -390.36237 -390.36237 -8.1494733e-06 -9.1396769e-06 -8.3173325e-06 -6.9914106e-06 -390.36237 0 1740000 -390.36237 -390.36237 -2.715653e-06 3.7925056e-06 -1.0867722e-07 -1.1830787e-05 -390.36237 0 1740100 -390.36237 -390.36237 7.6258929e-09 7.7269799e-09 7.778379e-09 7.3723199e-09 -390.36237 0 1740200 -390.36237 -390.36237 -1.6957097e-09 -1.9006724e-09 -2.709483e-09 -4.7697366e-10 -390.36237 0 1740239 -390.36237 -390.36237 9.8083706e-10 -6.3753189e-10 -2.1209303e-09 5.7009733e-09 -390.36237 0 Loop time of 1.66832 on 1 procs for 1001 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.361862417 -390.362367723 -390.362367723 Force two-norm initial, final = 0.148928 7.43232e-12 Force max component initial, final = 0.116487 6.7952e-12 Final line search alpha, max atom move = 1 6.7952e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 83.79 Neigh | 0.039176 | 0.039176 | 0.039176 | 0.0 | 2.35 Comm | 0.056366 | 0.056366 | 0.056366 | 0.0 | 3.38 Output | 0.0072989 | 0.0072989 | 0.0072989 | 0.0 | 0.44 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.1665 | | | 9.98 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: 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 = 50 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 : 1740239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740239 -390.37556 -390.37556 -221.5728 -201.98653 -19.608694 -443.12319 -390.37556 0 1740300 -390.38175 -390.38175 138.69491 127.39939 176.14509 112.54025 -390.38175 0 1740400 -390.38227 -390.38227 0.088429168 1.5465321 1.1855248 -2.4667694 -390.38227 0 1740500 -390.38228 -390.38228 0.040305906 -0.035247326 -0.035565701 0.19173074 -390.38228 0 1740600 -390.38228 -390.38228 -2.0975512 1.5446407 -4.1811932 -3.6561011 -390.38228 0 1740700 -390.38229 -390.38229 -0.17478245 -0.12829911 -0.21441645 -0.18163179 -390.38229 0 1740800 -390.38229 -390.38229 -0.33552637 -0.33824834 -0.65904532 -0.0092854433 -390.38229 0 1740900 -390.38229 -390.38229 -0.37522912 -0.49018365 -0.59708708 -0.038416625 -390.38229 0 1741000 -390.38229 -390.38229 -0.022581751 -0.0435723 0.0011558148 -0.025328768 -390.38229 0 1741100 -390.38229 -390.38229 -0.0038278902 -0.0068090034 -0.0031011988 -0.0015734684 -390.38229 0 1741200 -390.38229 -390.38229 -0.0010660449 -0.00056976317 -0.0012689923 -0.0013593791 -390.38229 0 1741300 -390.38229 -390.38229 -2.885122e-05 0.0015658628 0.00085753657 -0.0025099531 -390.38229 0 1741400 -390.38229 -390.38229 2.4004368e-08 3.0415746e-07 1.520876e-07 -3.8423196e-07 -390.38229 0 1741500 -390.38229 -390.38229 1.8870958e-09 6.4593541e-09 -3.926743e-09 3.1286763e-09 -390.38229 0 1741529 -390.38229 -390.38229 3.8905999e-09 -2.5718304e-09 1.4036625e-09 1.2839968e-08 -390.38229 0 Loop time of 1.54314 on 1 procs for 1290 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.375561139 -390.382285294 -390.382285294 Force two-norm initial, final = 0.60255 1.67255e-11 Force max component initial, final = 0.528076 1.53031e-11 Final line search alpha, max atom move = 1 1.53031e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.321 | 1.321 | 1.321 | 0.0 | 85.60 Neigh | 0.040722 | 0.040722 | 0.040722 | 0.0 | 2.64 Comm | 0.037618 | 0.037618 | 0.037618 | 0.0 | 2.44 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.02 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.10 Other | | 0.1421 | | | 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: 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 = 98 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 : 1741529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741529 -390.41187 -390.41187 -226.10278 -160.43958 -48.686471 -469.18228 -390.41187 0 1741600 -390.41698 -390.41698 -3.0311866 -3.7005916 1.9470806 -7.3400488 -390.41698 0 1741700 -390.41713 -390.41713 -0.30668956 -0.16366755 -2.2020167 1.4456155 -390.41713 0 1741800 -390.41713 -390.41713 1.0013348 0.33225815 2.4362209 0.23552551 -390.41713 0 1741900 -390.41713 -390.41713 0.33072993 -0.1907786 0.84536489 0.33760351 -390.41713 0 1742000 -390.41713 -390.41713 0.075222702 -0.085677546 0.1517257 0.15961995 -390.41713 0 1742100 -390.41713 -390.41713 0.16379163 0.20947999 0.23965601 0.042238871 -390.41713 0 1742200 -390.41713 -390.41713 0.0080835124 0.00507941 0.0067266993 0.012444428 -390.41713 0 1742300 -390.41713 -390.41713 0.0019348395 0.0028828752 0.0019488608 0.00097278258 -390.41713 0 1742400 -390.41713 -390.41713 3.0599532e-06 1.7150254e-06 3.4729782e-06 3.991856e-06 -390.41713 0 1742500 -390.41713 -390.41713 1.342506e-08 -1.2735511e-07 1.321835e-07 3.5446787e-08 -390.41713 0 1742600 -390.41713 -390.41713 -6.663736e-09 -7.5552748e-09 -6.2984379e-09 -6.1374953e-09 -390.41713 0 1742700 -390.41713 -390.41713 1.8745451e-10 8.83481e-10 -1.3626778e-12 -3.1975477e-10 -390.41713 0 1742731 -390.41713 -390.41713 -5.1862714e-10 -9.9189461e-10 1.7541611e-09 -2.3181479e-09 -390.41713 0 Loop time of 1.82115 on 1 procs for 1202 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.411866596 -390.417133123 -390.417133123 Force two-norm initial, final = 0.614993 3.83535e-12 Force max component initial, final = 0.558664 2.76052e-12 Final line search alpha, max atom move = 1 2.76052e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5785 | 1.5785 | 1.5785 | 0.0 | 86.68 Neigh | 0.038589 | 0.038589 | 0.038589 | 0.0 | 2.12 Comm | 0.04597 | 0.04597 | 0.04597 | 0.0 | 2.52 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.07 Other | | 0.1566 | | | 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: 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 = 93 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 : 1742731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742731 -390.4497 -390.4497 -142.21235 -60.06184 -64.345649 -302.22955 -390.4497 0 1742800 -390.45132 -390.45132 24.616724 24.747095 -3.7655273 52.868603 -390.45132 0 1742900 -390.45135 -390.45135 0.95856121 0.38630956 -0.41060458 2.8999787 -390.45135 0 1743000 -390.45135 -390.45135 0.44621367 -0.10796282 0.97309453 0.4735093 -390.45135 0 1743100 -390.45136 -390.45136 0.71033004 0.97447078 0.89626066 0.26025867 -390.45136 0 1743200 -390.45136 -390.45136 0.013263707 0.0098170173 0.0045211435 0.025452961 -390.45136 0 1743300 -390.45136 -390.45136 0.026228545 0.04352235 0.00016909881 0.034994187 -390.45136 0 1743400 -390.45136 -390.45136 0.00028292496 0.00063564315 0.00017867081 3.4460921e-05 -390.45136 0 1743500 -390.45136 -390.45136 -1.7313247e-06 -9.2237645e-05 -0.00022325451 0.00031029818 -390.45136 0 1743600 -390.45136 -390.45136 -3.0614477e-08 -3.2930733e-08 -3.1191934e-08 -2.7720765e-08 -390.45136 0 1743629 -390.45136 -390.45136 3.0705774e-09 4.038035e-09 2.4495469e-09 2.7241503e-09 -390.45136 0 Loop time of 1.3396 on 1 procs for 898 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449702321 -390.45135561 -390.45135561 Force two-norm initial, final = 0.388377 7.49955e-12 Force max component initial, final = 0.359641 4.8032e-12 Final line search alpha, max atom move = 1 4.8032e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 85.00 Neigh | 0.077187 | 0.077187 | 0.077187 | 0.0 | 5.76 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 1.97 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.08 Other | | 0.09608 | | | 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: 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 = 72 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 : 1743629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743629 -390.47408 -390.47408 -67.663869 40.205015 -72.569967 -170.62666 -390.47408 0 1743700 -390.47451 -390.47451 -2.1109793 5.6656414 -7.9595939 -4.0389854 -390.47451 0 1743800 -390.47452 -390.47452 -0.2687948 -0.34042552 -0.51517712 0.049218244 -390.47452 0 1743900 -390.47452 -390.47452 0.17738208 0.18286555 0.19302758 0.1562531 -390.47452 0 1744000 -390.47452 -390.47452 0.10876373 0.13309749 0.053189586 0.14000412 -390.47452 0 1744100 -390.47452 -390.47452 -0.00028171611 -0.002899083 -0.00058643327 0.0026403679 -390.47452 0 1744200 -390.47452 -390.47452 0.0019235423 0.00869901 0.0050081292 -0.0079365124 -390.47452 0 1744300 -390.47452 -390.47452 0.00085549496 -0.0021398624 -0.0009888644 0.0056952116 -390.47452 0 1744400 -390.47452 -390.47452 0.00031514935 0.0013456095 0.0014742353 -0.0018743967 -390.47452 0 1744472 -390.47452 -390.47452 8.3049982e-06 3.3131055e-06 7.1756856e-06 1.4426203e-05 -390.47452 0 Loop time of 1.49482 on 1 procs for 843 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.474075054 -390.474520904 -390.474520904 Force two-norm initial, final = 0.232327 2.86348e-08 Force max component initial, final = 0.202976 1.71622e-08 Final line search alpha, max atom move = 1 1.71622e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 83.78 Neigh | 0.021502 | 0.021502 | 0.021502 | 0.0 | 1.44 Comm | 0.056748 | 0.056748 | 0.056748 | 0.0 | 3.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1631 | | | 10.91 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: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 40 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 : 1744472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744472 -390.48337 -390.48337 -54.768225 22.906122 -87.311468 -99.899329 -390.48337 0 1744500 -390.48347 -390.48347 4.3874223 4.1059343 -1.9531963 11.009529 -390.48347 0 1744600 -390.4835 -390.4835 0.048079596 0.19991798 -0.74333585 0.68765665 -390.4835 0 1744700 -390.4835 -390.4835 0.0022002422 0.027029703 -0.0047197665 -0.01570921 -390.4835 0 1744800 -390.4835 -390.4835 0.037198497 0.035595344 0.040948845 0.035051304 -390.4835 0 1744900 -390.4835 -390.4835 -5.5155506e-05 8.7317623e-05 7.2276826e-05 -0.00032506097 -390.4835 0 1745000 -390.4835 -390.4835 1.8886035e-07 -7.2906584e-06 -1.9372722e-06 9.7945117e-06 -390.4835 0 1745100 -390.4835 -390.4835 3.0086699e-08 5.2024911e-08 1.8765054e-08 1.9470133e-08 -390.4835 0 1745200 -390.4835 -390.4835 4.9160317e-10 7.4409231e-10 4.1367216e-10 3.1704505e-10 -390.4835 0 1745300 -390.4835 -390.4835 6.3620554e-09 6.3381421e-09 6.3145771e-09 6.4334471e-09 -390.4835 0 1745400 -390.4835 -390.4835 -1.5545328e-09 -4.04783e-09 -2.2345137e-09 1.6187451e-09 -390.4835 0 1745403 -390.4835 -390.4835 1.8696277e-09 3.026493e-09 2.1951007e-09 3.8728935e-10 -390.4835 0 Loop time of 1.50399 on 1 procs for 931 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48337225 -390.483495789 -390.483495789 Force two-norm initial, final = 0.162566 4.58835e-12 Force max component initial, final = 0.118823 3.5991e-12 Final line search alpha, max atom move = 1 3.5991e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3087 | 1.3087 | 1.3087 | 0.0 | 87.02 Neigh | 0.030039 | 0.030039 | 0.030039 | 0.0 | 2.00 Comm | 0.029996 | 0.029996 | 0.029996 | 0.0 | 1.99 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.07 Other | | 0.134 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 40 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 : 1745403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745403 -390.47855 -390.47855 -45.988725 -13.35556 -98.639352 -25.971262 -390.47855 0 1745500 -390.47856 -390.47856 -0.3467785 -0.49843652 -0.26780077 -0.27409823 -390.47856 0 1745600 -390.47856 -390.47856 -0.079049246 -0.090676106 -0.051600576 -0.094871056 -390.47856 0 1745700 -390.47856 -390.47856 -0.00030678239 -0.00036075292 0.0001357918 -0.00069538604 -390.47856 0 1745800 -390.47856 -390.47856 -2.1217568e-05 -2.1170252e-05 -2.1011089e-05 -2.1471362e-05 -390.47856 0 1745815 -390.47856 -390.47856 -2.5900096e-07 3.6382673e-07 -1.9038352e-06 7.6300556e-07 -390.47856 0 Loop time of 0.37502 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478547854 -390.478556558 -390.478556558 Force two-norm initial, final = 0.122398 1.60768e-08 Force max component initial, final = 0.117313 4.39825e-09 Final line search alpha, max atom move = 1 4.39825e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3336 | 0.3336 | 0.3336 | 0.0 | 88.96 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.19 Comm | 0.0096102 | 0.0096102 | 0.0096102 | 0.0 | 2.56 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.11 Other | | 0.03062 | | | 8.16 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1745815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745815 -390.45951 -390.45951 6.2578444 9.7726651 -88.905579 97.906447 -390.45951 0 1745900 -390.45972 -390.45972 -5.4858687 -3.093903 -2.5420874 -10.821616 -390.45972 0 1746000 -390.45972 -390.45972 -0.08230002 -0.015339046 -0.084622704 -0.14693831 -390.45972 0 1746100 -390.45972 -390.45972 0.066804985 0.11064857 0.086120224 0.0036461591 -390.45972 0 1746200 -390.45972 -390.45972 0.039934788 0.051587911 0.057491568 0.010724885 -390.45972 0 1746300 -390.45972 -390.45972 0.016090757 0.017913289 0.024294376 0.0060646059 -390.45972 0 1746307 -390.45972 -390.45972 -0.0013129675 0.0061124839 0.012353974 -0.022405361 -390.45972 0 Loop time of 0.46929 on 1 procs for 492 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 = -390.459507252 -390.459722525 -390.459722525 Force two-norm initial, final = 0.165034 3.19884e-05 Force max component initial, final = 0.116434 2.66429e-05 Final line search alpha, max atom move = 1 2.66429e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41084 | 0.41084 | 0.41084 | 0.0 | 87.54 Neigh | 0.0072098 | 0.0072098 | 0.0072098 | 0.0 | 1.54 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.63 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.03834 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1746307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746307 -390.4262 -390.4262 64.746398 12.108161 -64.081434 246.21247 -390.4262 0 1746400 -390.42722 -390.42722 1.4778922 1.078651 1.6344875 1.7205381 -390.42722 0 1746500 -390.42723 -390.42723 -1.0060575 -0.22941602 -1.2189504 -1.5698059 -390.42723 0 1746600 -390.42723 -390.42723 -0.031056702 -0.03288781 -0.0049931769 -0.05528912 -390.42723 0 1746700 -390.42723 -390.42723 -0.015325882 -0.012508785 -0.020879885 -0.012588975 -390.42723 0 1746714 -390.42723 -390.42723 0.00064369519 -0.0016706142 -0.0021086857 0.0057103855 -390.42723 0 Loop time of 0.751443 on 1 procs for 407 steps with 116 atoms 51.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426196558 -390.427228196 -390.427228196 Force two-norm initial, final = 0.321036 2.01441e-05 Force max component initial, final = 0.292813 6.79032e-06 Final line search alpha, max atom move = 1 6.79032e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65371 | 0.65371 | 0.65371 | 0.0 | 86.99 Neigh | 0.029448 | 0.029448 | 0.029448 | 0.0 | 3.92 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 1.45 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.004559 | 0.004559 | 0.004559 | 0.0 | 0.61 Other | | 0.0527 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 42 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 : 1746714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746714 -390.38148 -390.38148 127.90928 -7.2985368 -26.687566 417.71394 -390.38148 0 1746800 -390.3842 -390.3842 -31.911626 -2.0580258 -54.395236 -39.281615 -390.3842 0 1746900 -390.38422 -390.38422 0.29483054 0.39081889 0.65297276 -0.15930003 -390.38422 0 1747000 -390.38423 -390.38423 0.13996689 0.19041857 -0.10805333 0.33753542 -390.38423 0 1747100 -390.38423 -390.38423 -0.13763826 -0.67172204 -0.13698213 0.39578938 -390.38423 0 1747200 -390.38423 -390.38423 -0.065269267 0.054033093 -0.09328509 -0.1565558 -390.38423 0 1747300 -390.38423 -390.38423 -0.008745304 -0.0024528479 -0.01326522 -0.010517844 -390.38423 0 1747400 -390.38423 -390.38423 -0.00020567451 -9.0047969e-05 -0.00032559181 -0.00020138375 -390.38423 0 1747500 -390.38423 -390.38423 -2.8374777e-07 1.120701e-06 6.240773e-06 -8.2127173e-06 -390.38423 0 1747600 -390.38423 -390.38423 -1.6614582e-08 -2.7320275e-08 -8.7293537e-09 -1.3794118e-08 -390.38423 0 1747653 -390.38423 -390.38423 1.3387239e-09 1.5012372e-09 1.4213847e-09 1.0935499e-09 -390.38423 0 Loop time of 1.31983 on 1 procs for 939 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381477423 -390.384225381 -390.384225381 Force two-norm initial, final = 0.526255 6.22782e-12 Force max component initial, final = 0.496828 1.78618e-12 Final line search alpha, max atom move = 1 1.78618e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1306 | 1.1306 | 1.1306 | 0.0 | 85.66 Neigh | 0.043863 | 0.043863 | 0.043863 | 0.0 | 3.32 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 1.93 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.1187 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 74 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 : 1747653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747653 -390.33198 -390.33198 226.06023 31.632105 31.034462 615.51411 -390.33198 0 1747700 -390.3379 -390.3379 -5.7233416 84.346721 -63.62022 -37.896526 -390.3379 0 1747800 -390.33811 -390.33811 14.07422 0.56871055 25.669835 15.984113 -390.33811 0 1747900 -390.33812 -390.33812 0.53030327 1.2002518 0.83988687 -0.44922882 -390.33812 0 1748000 -390.33812 -390.33812 0.19658138 -0.090619251 0.31397488 0.36638851 -390.33812 0 1748100 -390.33812 -390.33812 0.39944516 0.64314222 0.63630423 -0.081110985 -390.33812 0 1748200 -390.33812 -390.33812 0.030820762 0.01829651 0.041127491 0.033038284 -390.33812 0 1748300 -390.33812 -390.33812 0.14999915 0.20503024 0.16710106 0.077866157 -390.33812 0 1748400 -390.33812 -390.33812 -0.010286467 -0.018580592 -0.0053749767 -0.0069038336 -390.33812 0 1748500 -390.33812 -390.33812 -0.015070847 -0.00053787505 -0.023492434 -0.021182231 -390.33812 0 1748600 -390.33812 -390.33812 -0.0023006902 -0.0020304028 -0.0012733852 -0.0035982825 -390.33812 0 1748671 -390.33812 -390.33812 0.0015395045 0.0039779464 0.0031981508 -0.0025575836 -390.33812 0 Loop time of 1.3173 on 1 procs for 1018 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.331983975 -390.338116097 -390.338116097 Force two-norm initial, final = 0.772602 7.01235e-06 Force max component initial, final = 0.732246 4.73511e-06 Final line search alpha, max atom move = 1 4.73511e-06 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1178 | 1.1178 | 1.1178 | 0.0 | 84.85 Neigh | 0.045563 | 0.045563 | 0.045563 | 0.0 | 3.46 Comm | 0.06043 | 0.06043 | 0.06043 | 0.0 | 4.59 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.09 Other | | 0.09221 | | | 7.00 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 78 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 : 1748671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748671 -390.29218 -390.29218 338.24505 177.11242 88.898523 748.72421 -390.29218 0 1748700 -390.30095 -390.30095 31.685241 17.021355 46.595833 31.438536 -390.30095 0 1748800 -390.3016 -390.3016 -1.4718028 -1.4235134 -1.5009121 -1.4909828 -390.3016 0 1748900 -390.30162 -390.30162 -2.8324052 -4.2487995 -3.4387011 -0.80971503 -390.30162 0 1749000 -390.30162 -390.30162 -0.36607887 0.42638771 -0.019384588 -1.5052397 -390.30162 0 1749100 -390.30162 -390.30162 0.17106036 0.42762589 0.10723522 -0.021680023 -390.30162 0 1749200 -390.30162 -390.30162 -0.049803045 0.022886187 -0.1799154 0.0076200749 -390.30162 0 1749300 -390.30162 -390.30162 -0.019534871 -0.032360007 0.02224935 -0.048493956 -390.30162 0 1749400 -390.30162 -390.30162 -0.023802241 -0.0076473246 -0.017058996 -0.046700401 -390.30162 0 1749456 -390.30162 -390.30162 -0.016814752 -0.0096887421 -0.029252182 -0.011503331 -390.30162 0 Loop time of 1.05776 on 1 procs for 785 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.292184274 -390.301624013 -390.301624013 Force two-norm initial, final = 0.965781 4.12021e-05 Force max component initial, final = 0.891089 3.48338e-05 Final line search alpha, max atom move = 1 3.48338e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85206 | 0.85206 | 0.85206 | 0.0 | 80.55 Neigh | 0.0734 | 0.0734 | 0.0734 | 0.0 | 6.94 Comm | 0.04871 | 0.04871 | 0.04871 | 0.0 | 4.60 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.08 Other | | 0.08255 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 100 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 : 1749456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749456 -390.26774 -390.26774 244.27122 151.30492 77.23229 504.27644 -390.26774 0 1749500 -390.27177 -390.27177 51.930596 1.7225295 69.585506 84.483751 -390.27177 0 1749600 -390.2719 -390.2719 -2.1507523 2.0281301 -1.5574188 -6.9229681 -390.2719 0 1749700 -390.2719 -390.2719 -1.5049397 0.019659101 -3.1117211 -1.422757 -390.2719 0 1749800 -390.2719 -390.2719 -0.34211254 0.10626537 -0.68799549 -0.44460749 -390.2719 0 1749900 -390.2719 -390.2719 -0.014857665 -0.051669494 -0.0049992815 0.012095781 -390.2719 0 1750000 -390.2719 -390.2719 -0.058843448 -0.017682269 -0.050999734 -0.10784834 -390.2719 0 1750100 -390.2719 -390.2719 -0.018971385 -0.013350076 -0.013047144 -0.030516935 -390.2719 0 1750200 -390.2719 -390.2719 0.080400814 0.084612368 0.077514598 0.079075477 -390.2719 0 1750300 -390.2719 -390.2719 -0.010581125 -0.011608843 -0.0077589373 -0.012375596 -390.2719 0 1750400 -390.2719 -390.2719 0.00043582832 0.0014212476 -0.0029005481 0.0027867855 -390.2719 0 1750500 -390.2719 -390.2719 0.00023787869 0.0003595491 0.00039672839 -4.2641429e-05 -390.2719 0 1750600 -390.2719 -390.2719 6.181308e-06 9.9772095e-06 8.3301415e-06 2.3657285e-07 -390.2719 0 1750700 -390.2719 -390.2719 7.4076318e-11 1.2330411e-08 -4.8328827e-09 -7.2752993e-09 -390.2719 0 1750731 -390.2719 -390.2719 -1.2039224e-09 -5.0555934e-09 3.1801669e-09 -1.7363406e-09 -390.2719 0 Loop time of 1.35588 on 1 procs for 1275 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.267741408 -390.271899614 -390.271899614 Force two-norm initial, final = 0.66623 8.21764e-12 Force max component initial, final = 0.600535 6.02292e-12 Final line search alpha, max atom move = 1 6.02292e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 86.23 Neigh | 0.034976 | 0.034976 | 0.034976 | 0.0 | 2.58 Comm | 0.036335 | 0.036335 | 0.036335 | 0.0 | 2.68 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.11 Other | | 0.1136 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 1750731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750731 -390.2362 -390.2362 189.62682 98.758349 69.964504 400.15762 -390.2362 0 1750800 -390.23871 -390.23871 0.99803745 -0.064830307 0.52031856 2.5386241 -390.23871 0 1750900 -390.23875 -390.23875 -0.048328051 -0.11806748 -0.16710856 0.14019189 -390.23875 0 1751000 -390.23875 -390.23875 0.07268877 -0.27389062 -0.1013449 0.59330183 -390.23875 0 1751100 -390.23875 -390.23875 -0.0016636345 -0.044263911 0.22343454 -0.18416153 -390.23875 0 1751200 -390.23875 -390.23875 0.003026354 0.027312627 -0.016182112 -0.0020514523 -390.23875 0 1751300 -390.23875 -390.23875 0.0043540952 -0.0082747343 0.023711259 -0.002374239 -390.23875 0 1751400 -390.23875 -390.23875 0.0024664368 0.0045117012 -0.00010322098 0.0029908303 -390.23875 0 1751500 -390.23875 -390.23875 -1.6156728e-05 -5.2049033e-06 -8.2186079e-06 -3.5046673e-05 -390.23875 0 1751600 -390.23875 -390.23875 -2.7445549e-08 -5.8418466e-08 -2.3371321e-08 -5.4686115e-10 -390.23875 0 1751700 -390.23875 -390.23875 2.3808946e-10 -3.1922687e-09 4.2840462e-09 -3.7750912e-10 -390.23875 0 1751800 -390.23875 -390.23875 -2.2431886e-09 -2.2475217e-09 -3.2179358e-09 -1.2641082e-09 -390.23875 0 Loop time of 1.82845 on 1 procs for 1069 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.236200338 -390.238748713 -390.238748713 Force two-norm initial, final = 0.523574 5.03282e-12 Force max component initial, final = 0.476723 3.8345e-12 Final line search alpha, max atom move = 1 3.8345e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 83.08 Neigh | 0.08392 | 0.08392 | 0.08392 | 0.0 | 4.59 Comm | 0.054351 | 0.054351 | 0.054351 | 0.0 | 2.97 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.06 Other | | 0.1699 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 1751800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751800 -390.19949 -390.19949 188.01019 80.012231 69.163565 414.85479 -390.19949 0 1751900 -390.20194 -390.20194 0.21462725 1.2574183 -0.72579963 0.11226305 -390.20194 0 1752000 -390.20196 -390.20196 -0.82632464 -0.70885751 -0.71701221 -1.0531042 -390.20196 0 1752100 -390.20196 -390.20196 -0.50051647 -0.36633555 -0.75204558 -0.38316829 -390.20196 0 1752200 -390.20196 -390.20196 -0.058049931 0.43441178 -0.42748555 -0.18107602 -390.20196 0 1752300 -390.20196 -390.20196 -0.3880895 0.08272272 -0.54453741 -0.70245383 -390.20196 0 1752400 -390.20196 -390.20196 -0.023578097 -0.0072882132 -0.024897325 -0.038548754 -390.20196 0 1752500 -390.20196 -390.20196 -0.0033997165 0.0011498533 0.0034403553 -0.014789358 -390.20196 0 1752600 -390.20196 -390.20196 0.0034547373 0.0042937565 0.0025760018 0.0034944537 -390.20196 0 1752700 -390.20196 -390.20196 1.2153613e-05 3.2839052e-05 3.9291107e-05 -3.5669319e-05 -390.20196 0 1752800 -390.20196 -390.20196 9.279934e-07 1.1424856e-06 1.1194146e-06 5.2207996e-07 -390.20196 0 1752870 -390.20196 -390.20196 3.1665597e-09 1.149682e-08 -3.808945e-08 3.609231e-08 -390.20196 0 Loop time of 1.41123 on 1 procs for 1070 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.199486579 -390.201956241 -390.201956241 Force two-norm initial, final = 0.532137 1.04449e-10 Force max component initial, final = 0.494376 4.54021e-11 Final line search alpha, max atom move = 1 4.54021e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 87.62 Neigh | 0.028529 | 0.028529 | 0.028529 | 0.0 | 2.02 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 2.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011806 | 0.0011806 | 0.0011806 | 0.0 | 0.08 Other | | 0.1044 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 66 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 : 1752870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752870 -390.16318 -390.16318 204.57276 101.38923 65.258712 447.07033 -390.16318 0 1752900 -390.16564 -390.16564 -50.067689 -78.209853 -77.270138 5.2769234 -390.16564 0 1753000 -390.16585 -390.16585 -7.430172 -7.8244594 -7.1336447 -7.3324119 -390.16585 0 1753100 -390.16586 -390.16586 -1.7661729 -0.57400699 -3.532699 -1.1918126 -390.16586 0 1753200 -390.16586 -390.16586 -0.73400349 -2.1086987 0.46679762 -0.56010943 -390.16586 0 1753300 -390.16586 -390.16586 0.21375216 0.21818558 0.025849573 0.39722132 -390.16586 0 1753400 -390.16586 -390.16586 0.041407361 0.055923599 0.073353374 -0.0050548913 -390.16586 0 1753500 -390.16586 -390.16586 0.036197702 -0.0019814711 0.054190121 0.056384456 -390.16586 0 1753600 -390.16586 -390.16586 -0.030650364 -0.02528367 -0.038835353 -0.02783207 -390.16586 0 1753700 -390.16586 -390.16586 -0.00019481277 2.0944058e-05 -0.00031452952 -0.00029085285 -390.16586 0 1753705 -390.16586 -390.16586 0.0002792215 0.00022324289 0.00013775331 0.00047666829 -390.16586 0 Loop time of 1.00873 on 1 procs for 835 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.163176058 -390.165856266 -390.165856266 Force two-norm initial, final = 0.570901 6.67372e-07 Force max component initial, final = 0.532929 5.68234e-07 Final line search alpha, max atom move = 1 5.68234e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87131 | 0.87131 | 0.87131 | 0.0 | 86.38 Neigh | 0.0334 | 0.0334 | 0.0334 | 0.0 | 3.31 Comm | 0.0221 | 0.0221 | 0.0221 | 0.0 | 2.19 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.08 Other | | 0.0809 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753705 -390.13288 -390.13288 210.25215 139.69426 52.598165 438.46403 -390.13288 0 1753800 -390.13545 -390.13545 -0.56986525 -0.89615472 -1.6962487 0.88280768 -390.13545 0 1753900 -390.13547 -390.13547 -0.060341258 -0.11129354 0.34296865 -0.41269888 -390.13547 0 1754000 -390.13547 -390.13547 -0.043422833 0.59479479 -0.16141146 -0.56365183 -390.13547 0 1754100 -390.13547 -390.13547 -0.010815921 -0.017009788 -0.029133806 0.013695831 -390.13547 0 1754200 -390.13547 -390.13547 -0.036775339 0.014437798 -0.072065922 -0.052697894 -390.13547 0 1754264 -390.13547 -390.13547 -0.028101428 -0.062932011 -0.0048371784 -0.016535095 -390.13547 0 Loop time of 0.568322 on 1 procs for 559 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.132878627 -390.135470962 -390.135470962 Force two-norm initial, final = 0.567732 0.000101793 Force max component initial, final = 0.522858 7.50666e-05 Final line search alpha, max atom move = 1 7.50666e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 82.47 Neigh | 0.036464 | 0.036464 | 0.036464 | 0.0 | 6.42 Comm | 0.016564 | 0.016564 | 0.016564 | 0.0 | 2.91 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.04592 | | | 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: 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 = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754264 -390.11231 -390.11231 195.49993 168.79329 33.681715 384.0248 -390.11231 0 1754300 -390.11411 -390.11411 -34.670312 -66.023105 -37.214739 -0.77309261 -390.11411 0 1754400 -390.11429 -390.11429 -1.1326724 1.18876 -1.571357 -3.0154204 -390.11429 0 1754500 -390.1143 -390.1143 0.41737292 -0.012467624 0.79320253 0.47138387 -390.1143 0 1754600 -390.1143 -390.1143 0.22766008 0.18176185 0.33349152 0.16772686 -390.1143 0 1754700 -390.1143 -390.1143 -0.24857091 -0.48268812 -0.45127964 0.18825503 -390.1143 0 1754800 -390.1143 -390.1143 -0.042555868 -0.019185487 -0.067570856 -0.040911262 -390.1143 0 1754900 -390.1143 -390.1143 -0.070822088 -0.07525748 0.0006706459 -0.13787943 -390.1143 0 1755000 -390.1143 -390.1143 -0.12709427 -0.091844817 -0.27145888 -0.017979107 -390.1143 0 1755100 -390.1143 -390.1143 -0.015045504 0.013589696 -0.055667161 -0.003059047 -390.1143 0 1755200 -390.1143 -390.1143 -0.003872589 -0.0093474593 -0.0007303065 -0.0015400013 -390.1143 0 1755300 -390.1143 -390.1143 -0.00051832282 -0.00021163943 -0.00086241623 -0.0004809128 -390.1143 0 1755400 -390.1143 -390.1143 2.3629009e-08 -2.0549295e-06 1.7044945e-06 4.21322e-07 -390.1143 0 1755500 -390.1143 -390.1143 9.4496662e-09 1.9123582e-08 1.2509617e-08 -3.2842006e-09 -390.1143 0 1755600 -390.1143 -390.1143 5.1777846e-09 7.4334038e-09 4.4514575e-09 3.6484926e-09 -390.1143 0 1755654 -390.1143 -390.1143 4.0499599e-10 1.0271395e-09 8.3065487e-11 1.0478293e-10 -390.1143 0 Loop time of 2.2368 on 1 procs for 1390 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.112305405 -390.114295509 -390.114295509 Force two-norm initial, final = 0.512683 2.05849e-12 Force max component initial, final = 0.458126 1.22561e-12 Final line search alpha, max atom move = 1 1.22561e-12 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9099 | 1.9099 | 1.9099 | 0.0 | 85.39 Neigh | 0.034646 | 0.034646 | 0.034646 | 0.0 | 1.55 Comm | 0.065313 | 0.065313 | 0.065313 | 0.0 | 2.92 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.07 Other | | 0.2252 | | | 10.07 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: 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 = 72 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 : 1755654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755654 -390.10234 -390.10234 140.57329 148.64609 9.4831493 263.59062 -390.10234 0 1755700 -390.10312 -390.10312 5.8311736 -0.48624432 3.6528038 14.326961 -390.10312 0 1755800 -390.10322 -390.10322 0.27846028 0.41079664 3.5137536 -3.0891694 -390.10322 0 1755900 -390.10322 -390.10322 0.085281772 -0.069723138 0.14333869 0.18222977 -390.10322 0 1756000 -390.10322 -390.10322 0.11723875 0.070042355 0.24083802 0.040835862 -390.10322 0 1756100 -390.10322 -390.10322 -0.0018267268 -0.020782595 -0.00057463908 0.015877054 -390.10322 0 1756200 -390.10322 -390.10322 0.015917841 0.004194153 0.025666288 0.017893081 -390.10322 0 1756300 -390.10322 -390.10322 0.00060545084 -0.0054404089 0.005560962 0.0016957994 -390.10322 0 1756400 -390.10322 -390.10322 -0.00023475284 -8.9750225e-05 -0.00045103931 -0.00016346898 -390.10322 0 1756451 -390.10322 -390.10322 1.0898863e-06 1.3599366e-06 1.7329836e-06 1.7673867e-07 -390.10322 0 Loop time of 0.810987 on 1 procs for 797 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.102335544 -390.103219461 -390.103219461 Force two-norm initial, final = 0.366687 7.27792e-09 Force max component initial, final = 0.31458 2.06904e-09 Final line search alpha, max atom move = 1 2.06904e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69801 | 0.69801 | 0.69801 | 0.0 | 86.07 Neigh | 0.016503 | 0.016503 | 0.016503 | 0.0 | 2.03 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 3.70 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.11 Other | | 0.06543 | | | 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: 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 = 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 : 1756451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756451 -390.10086 -390.10086 42.640778 60.999071 -21.068949 87.992211 -390.10086 0 1756500 -390.10092 -390.10092 4.3877189 2.3437597 6.2069877 4.6124094 -390.10092 0 1756600 -390.10092 -390.10092 0.027868613 0.030773252 -0.059321348 0.11215393 -390.10092 0 1756700 -390.10092 -390.10092 0.011765844 0.044574683 0.064610179 -0.07388733 -390.10092 0 1756800 -390.10092 -390.10092 0.0047676918 -0.032738926 0.0025658259 0.044476175 -390.10092 0 1756900 -390.10092 -390.10092 -0.0006782622 0.020918225 -0.0051163412 -0.01783667 -390.10092 0 1757000 -390.10092 -390.10092 0.010464157 0.0096907736 0.01044688 0.011254816 -390.10092 0 1757100 -390.10092 -390.10092 -0.0032925103 -0.0031716954 -0.0036398065 -0.003066029 -390.10092 0 1757198 -390.10092 -390.10092 0.00022550252 0.00015337483 0.00082754043 -0.00030440768 -390.10092 0 Loop time of 1.06675 on 1 procs for 747 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.100860711 -390.100920473 -390.100920473 Force two-norm initial, final = 0.130827 1.14718e-06 Force max component initial, final = 0.105045 9.88063e-07 Final line search alpha, max atom move = 1 9.88063e-07 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8819 | 0.8819 | 0.8819 | 0.0 | 82.67 Neigh | 0.034829 | 0.034829 | 0.034829 | 0.0 | 3.26 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 1.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.07 Other | | 0.1308 | | | 12.26 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1757198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757198 -390.10644 -390.10644 -54.019329 -35.225446 -45.541423 -81.291117 -390.10644 0 1757200 -390.10645 -390.10645 -11.262238 -37.60381 -24.366929 28.184024 -390.10645 0 1757300 -390.10669 -390.10669 -0.73456748 -1.3581871 0.91027414 -1.7557895 -390.10669 0 1757400 -390.10669 -390.10669 -0.61223846 -0.61061952 -0.34017562 -0.88592024 -390.10669 0 1757500 -390.10669 -390.10669 0.0052889832 0.067413883 -0.09611894 0.044572006 -390.10669 0 1757600 -390.10669 -390.10669 -0.0075450771 0.00011215769 0.018028627 -0.040776016 -390.10669 0 1757700 -390.10669 -390.10669 0.0122718 0.0071150406 0.019101525 0.010598835 -390.10669 0 1757800 -390.10669 -390.10669 -0.0063451252 -0.011426433 -0.0022733607 -0.0053355821 -390.10669 0 1757900 -390.10669 -390.10669 0.00018510937 4.7842213e-05 0.00021366055 0.00029382534 -390.10669 0 1758000 -390.10669 -390.10669 -1.714328e-06 -1.4802655e-06 -1.5784807e-06 -2.0842377e-06 -390.10669 0 1758062 -390.10669 -390.10669 -3.0633609e-08 -1.7217117e-07 5.5832845e-08 2.4437497e-08 -390.10669 0 Loop time of 1.65948 on 1 procs for 864 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.10644027 -390.106692887 -390.106692887 Force two-norm initial, final = 0.125721 2.19636e-10 Force max component initial, final = 0.0970528 2.05533e-10 Final line search alpha, max atom move = 1 2.05533e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 83.37 Neigh | 0.054528 | 0.054528 | 0.054528 | 0.0 | 3.29 Comm | 0.046851 | 0.046851 | 0.046851 | 0.0 | 2.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1736 | | | 10.46 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1758062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758062 -390.11999 -390.11999 -122.15396 -91.75741 -56.010656 -218.69381 -390.11999 0 1758100 -390.12106 -390.12106 13.896922 45.598035 -2.1777996 -1.7294689 -390.12106 0 1758200 -390.12113 -390.12113 14.632323 17.414941 8.3836627 18.098365 -390.12113 0 1758300 -390.12114 -390.12114 0.1054411 0.20761592 0.22675508 -0.11804771 -390.12114 0 1758400 -390.12114 -390.12114 0.34437595 0.24230007 0.54497494 0.24585285 -390.12114 0 1758455 -390.12114 -390.12114 -0.017975107 -0.0025990052 -0.035678108 -0.015648207 -390.12114 0 Loop time of 0.419501 on 1 procs for 393 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.119985678 -390.12113898 -390.12113898 Force two-norm initial, final = 0.302504 0.000110365 Force max component initial, final = 0.261061 4.25775e-05 Final line search alpha, max atom move = 1 4.25775e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34819 | 0.34819 | 0.34819 | 0.0 | 83.00 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 6.97 Comm | 0.011441 | 0.011441 | 0.011441 | 0.0 | 2.73 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.09 Other | | 0.03018 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 71 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 : 1758455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758455 -390.14248 -390.14248 -161.25965 -106.42489 -59.761201 -317.59286 -390.14248 0 1758500 -390.14444 -390.14444 -6.4746202 1.0276611 -81.958522 61.507001 -390.14444 0 1758600 -390.14453 -390.14453 2.8941714 -1.8084586 16.816542 -6.3255698 -390.14453 0 1758700 -390.14454 -390.14454 -0.79340598 -1.9539765 0.43459152 -0.860833 -390.14454 0 1758800 -390.14454 -390.14454 -0.31088268 -0.49115293 -0.46839874 0.026903639 -390.14454 0 1758900 -390.14454 -390.14454 0.24675254 0.072157168 0.45545657 0.21264387 -390.14454 0 1759000 -390.14454 -390.14454 0.037020082 0.0082874829 0.080977046 0.021795718 -390.14454 0 1759100 -390.14454 -390.14454 0.017428855 -0.015769489 0.036750835 0.031305218 -390.14454 0 1759200 -390.14454 -390.14454 0.005972026 0.007454661 0.0057551591 0.004706258 -390.14454 0 1759300 -390.14454 -390.14454 1.0899242e-06 5.6876854e-06 -1.9669049e-06 -4.5100789e-07 -390.14454 0 1759400 -390.14454 -390.14454 1.0057465e-06 1.1025752e-06 1.5756091e-06 3.3905538e-07 -390.14454 0 1759500 -390.14454 -390.14454 -8.8011279e-09 -1.7944987e-08 -6.1556867e-09 -2.3027103e-09 -390.14454 0 1759524 -390.14454 -390.14454 -2.0523855e-09 -2.0148942e-09 9.3472258e-10 -5.076985e-09 -390.14454 0 Loop time of 1.68509 on 1 procs for 1069 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.142476482 -390.144544261 -390.144544261 Force two-norm initial, final = 0.421681 7.66507e-12 Force max component initial, final = 0.37901 6.05834e-12 Final line search alpha, max atom move = 1 6.05834e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 82.77 Neigh | 0.043031 | 0.043031 | 0.043031 | 0.0 | 2.55 Comm | 0.028916 | 0.028916 | 0.028916 | 0.0 | 1.72 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.02162 | 0.02162 | 0.02162 | 0.0 | 1.28 Other | | 0.1966 | | | 11.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 1759524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759524 -390.17306 -390.17306 -180.07954 -98.691061 -63.439469 -378.10808 -390.17306 0 1759600 -390.17557 -390.17557 5.792432 7.0288856 5.797864 4.5505463 -390.17557 0 1759700 -390.17562 -390.17562 0.1240535 -0.30408274 0.48773887 0.18850437 -390.17562 0 1759800 -390.17562 -390.17562 0.6676393 -0.13098887 0.82843676 1.30547 -390.17562 0 1759900 -390.17562 -390.17562 -0.34073523 -0.29565092 -0.050574991 -0.67597976 -390.17562 0 1760000 -390.17562 -390.17562 0.06977908 0.087548783 0.04894179 0.072846667 -390.17562 0 1760100 -390.17562 -390.17562 0.13574458 0.18244977 0.11952369 0.10526027 -390.17562 0 1760111 -390.17562 -390.17562 -0.012542804 -0.020052759 0.030210249 -0.047785902 -390.17562 0 Loop time of 0.95853 on 1 procs for 587 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.173057447 -390.175622515 -390.175622515 Force two-norm initial, final = 0.490338 7.64654e-05 Force max component initial, final = 0.451068 5.70039e-05 Final line search alpha, max atom move = 1 5.70039e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78172 | 0.78172 | 0.78172 | 0.0 | 81.55 Neigh | 0.044214 | 0.044214 | 0.044214 | 0.0 | 4.61 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 1.76 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.115 | | | 12.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1760111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760111 -390.20878 -390.20878 -193.07557 -99.041331 -69.393123 -410.79225 -390.20878 0 1760200 -390.21146 -390.21146 -1.3314795 -2.2505505 -2.3063748 0.56248691 -390.21146 0 1760300 -390.21148 -390.21148 2.5363569 4.67248 1.7334586 1.203132 -390.21148 0 1760400 -390.21148 -390.21148 -0.90002395 -1.5455162 -0.4997613 -0.65479434 -390.21148 0 1760500 -390.21148 -390.21148 -0.0035927068 -0.0024968062 -0.00093310372 -0.0073482106 -390.21148 0 1760560 -390.21148 -390.21148 0.0026294481 0.00096543513 -0.0051544677 0.012077377 -390.21148 0 Loop time of 0.67048 on 1 procs for 449 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.208781931 -390.211483642 -390.211483642 Force two-norm initial, final = 0.529447 1.58365e-05 Force max component initial, final = 0.48988 1.44021e-05 Final line search alpha, max atom move = 1 1.44021e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53031 | 0.53031 | 0.53031 | 0.0 | 79.09 Neigh | 0.069054 | 0.069054 | 0.069054 | 0.0 | 10.30 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 2.23 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.07 Other | | 0.0556 | | | 8.29 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760560 -390.24622 -390.24622 -212.39847 -121.49004 -76.245745 -439.45962 -390.24622 0 1760600 -390.2489 -390.2489 -17.730902 -5.6126822 -44.949227 -2.630797 -390.2489 0 1760700 -390.24911 -390.24911 -6.753114 -2.5307512 -12.466527 -5.2620636 -390.24911 0 1760800 -390.24912 -390.24912 0.52374815 -0.16121836 0.76890272 0.96356008 -390.24912 0 1760900 -390.24912 -390.24912 0.38580559 0.69404739 0.19044401 0.27292536 -390.24912 0 1761000 -390.24912 -390.24912 0.2395413 0.4053415 0.12566122 0.18762118 -390.24912 0 1761100 -390.24912 -390.24912 0.0066121935 -0.0062130024 0.016788986 0.0092605967 -390.24912 0 1761200 -390.24912 -390.24912 0.010419526 0.012897435 0.013050008 0.005311137 -390.24912 0 1761300 -390.24912 -390.24912 0.0022156258 -0.0001798814 0.00028739826 0.0065393607 -390.24912 0 1761400 -390.24912 -390.24912 3.0407288e-06 -2.0197218e-05 2.4530331e-05 4.7890738e-06 -390.24912 0 1761500 -390.24912 -390.24912 -1.9484352e-07 -2.220507e-07 -2.2202826e-07 -1.404516e-07 -390.24912 0 1761600 -390.24912 -390.24912 -1.5256162e-08 -7.2033738e-09 -1.7913642e-08 -2.065147e-08 -390.24912 0 1761700 -390.24912 -390.24912 -3.9083998e-09 -1.9510258e-09 -3.7353558e-09 -6.0388177e-09 -390.24912 0 1761721 -390.24912 -390.24912 9.3130165e-10 1.3195432e-09 1.0067753e-09 4.6758639e-10 -390.24912 0 Loop time of 1.43942 on 1 procs for 1161 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.246220474 -390.249124968 -390.249124968 Force two-norm initial, final = 0.569995 2.58322e-12 Force max component initial, final = 0.523878 1.57246e-12 Final line search alpha, max atom move = 1 1.57246e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 84.80 Neigh | 0.047878 | 0.047878 | 0.047878 | 0.0 | 3.33 Comm | 0.031224 | 0.031224 | 0.031224 | 0.0 | 2.17 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.09 Other | | 0.1382 | | | 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: 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 = 82 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 : 1761721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761721 -390.28462 -390.28462 -248.17307 -154.31212 -82.478691 -507.72839 -390.28462 0 1761800 -390.2886 -390.2886 -7.1445913 7.2892381 -11.671763 -17.051249 -390.2886 0 1761900 -390.28868 -390.28868 0.47646564 0.62963452 -0.073764784 0.87352716 -390.28868 0 1762000 -390.28868 -390.28868 0.97984229 0.76699081 1.2017808 0.97075529 -390.28868 0 1762100 -390.28868 -390.28868 -0.68872445 -0.99283054 -0.20651327 -0.86682953 -390.28868 0 1762200 -390.28868 -390.28868 -0.37227155 -0.63472129 -0.022956947 -0.4591364 -390.28868 0 1762300 -390.28868 -390.28868 -0.11942133 0.095938401 -0.24527015 -0.20893225 -390.28868 0 1762400 -390.28868 -390.28868 -0.0137371 -0.033126189 0.0039731896 -0.012058302 -390.28868 0 1762500 -390.28868 -390.28868 0.00061105616 -0.0079695148 0.0052669907 0.0045356926 -390.28868 0 1762600 -390.28868 -390.28868 5.4926105e-05 -0.00016596666 0.00021565953 0.00011508544 -390.28868 0 1762700 -390.28868 -390.28868 1.1184264e-05 9.2962295e-06 9.2105339e-06 1.5046029e-05 -390.28868 0 1762800 -390.28868 -390.28868 1.5471046e-08 9.211246e-09 9.525776e-08 -5.8055869e-08 -390.28868 0 1762900 -390.28868 -390.28868 1.7772029e-08 2.123019e-09 1.0699488e-08 4.0493581e-08 -390.28868 0 1762976 -390.28868 -390.28868 1.2928653e-09 -5.2180237e-10 3.9506716e-10 4.005331e-09 -390.28868 0 Loop time of 1.49032 on 1 procs for 1255 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284617539 -390.288676703 -390.288676703 Force two-norm initial, final = 0.660844 5.7967e-12 Force max component initial, final = 0.60503 4.77268e-12 Final line search alpha, max atom move = 1 4.77268e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 87.32 Neigh | 0.037828 | 0.037828 | 0.037828 | 0.0 | 2.54 Comm | 0.049521 | 0.049521 | 0.049521 | 0.0 | 3.32 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.08 Other | | 0.1 | | | 6.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 85 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 : 1762976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762976 -390.33035 -390.33035 -327.80781 -193.40555 -93.063112 -696.95476 -390.33035 0 1763000 -390.33829 -390.33829 -59.656565 -109.27027 -6.2868865 -63.412537 -390.33829 0 1763100 -390.33947 -390.33947 -7.3080052 -11.212268 2.7800659 -13.491813 -390.33947 0 1763200 -390.33953 -390.33953 -1.2799805 -1.873208 -0.99762422 -0.96910939 -390.33953 0 1763300 -390.33953 -390.33953 -0.38638692 -0.25816234 -0.78158846 -0.11940995 -390.33953 0 1763400 -390.33953 -390.33953 0.073734101 0.2831197 -0.037333878 -0.024583513 -390.33953 0 1763500 -390.33953 -390.33953 0.01682089 -0.017030633 0.021835136 0.045658167 -390.33953 0 1763600 -390.33953 -390.33953 0.022936761 0.04072616 0.023208986 0.0048751378 -390.33953 0 1763700 -390.33953 -390.33953 -0.00038243167 0.0010614959 -0.0097640175 0.0075552266 -390.33953 0 1763800 -390.33953 -390.33953 -0.00011574552 -0.0011127115 0.00047389186 0.00029158312 -390.33953 0 1763900 -390.33953 -390.33953 3.8011767e-05 7.1905018e-05 1.8638622e-05 2.3491662e-05 -390.33953 0 1764000 -390.33953 -390.33953 -9.7658915e-05 -0.00018828538 -4.4709972e-05 -5.9981391e-05 -390.33953 0 1764100 -390.33953 -390.33953 2.4919863e-07 2.3978199e-07 2.5091291e-07 2.5690099e-07 -390.33953 0 1764200 -390.33953 -390.33953 -4.5343244e-08 -3.0519526e-08 -5.98561e-08 -4.5654105e-08 -390.33953 0 1764218 -390.33953 -390.33953 2.4400906e-09 3.7627422e-09 1.2922477e-09 2.2652818e-09 -390.33953 0 Loop time of 1.67421 on 1 procs for 1242 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330347985 -390.339528251 -390.339528251 Force two-norm initial, final = 0.89815 6.38063e-12 Force max component initial, final = 0.830122 4.47874e-12 Final line search alpha, max atom move = 1 4.47874e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 83.04 Neigh | 0.061924 | 0.061924 | 0.061924 | 0.0 | 3.70 Comm | 0.068424 | 0.068424 | 0.068424 | 0.0 | 4.09 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.08 Other | | 0.1521 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 98 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 : 1764218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764218 -390.39899 -390.39899 -290.92466 -82.423355 -63.551942 -726.79869 -390.39899 0 1764300 -390.40689 -390.40689 -3.5529326 -0.46235883 -7.7429843 -2.4534545 -390.40689 0 1764400 -390.40706 -390.40706 -0.32278476 -0.91482315 -0.87307719 0.81954607 -390.40706 0 1764500 -390.40706 -390.40706 -0.26038245 0.21235684 -0.59121462 -0.40228955 -390.40706 0 1764600 -390.40706 -390.40706 0.51611096 0.35981419 0.59622503 0.59229368 -390.40706 0 1764700 -390.40706 -390.40706 0.1297621 0.21441764 -0.049577266 0.22444594 -390.40706 0 1764800 -390.40706 -390.40706 0.16955012 0.039754025 0.12029626 0.34860007 -390.40706 0 1764900 -390.40706 -390.40706 0.25977725 0.45379163 0.37072947 -0.04518936 -390.40706 0 1765000 -390.40706 -390.40706 0.0043364558 0.059165156 -0.0019970919 -0.044158697 -390.40706 0 1765100 -390.40706 -390.40706 0.0064081999 -0.0046011257 0.01910202 0.0047237049 -390.40706 0 1765200 -390.40706 -390.40706 0.01223378 0.019051055 0.0085350546 0.0091152291 -390.40706 0 1765300 -390.40706 -390.40706 0.020364529 0.024848363 0.012857346 0.023387877 -390.40706 0 1765400 -390.40706 -390.40706 0.00045195796 0.00045935442 0.00061198721 0.00028453223 -390.40706 0 1765500 -390.40706 -390.40706 -2.3521474e-08 -1.3495802e-06 3.6887371e-06 -2.4097213e-06 -390.40706 0 1765600 -390.40706 -390.40706 2.9064045e-08 2.9335526e-08 8.5272201e-09 4.9329388e-08 -390.40706 0 1765700 -390.40706 -390.40706 -3.3809284e-08 -3.6090254e-08 -4.1116234e-08 -2.4221364e-08 -390.40706 0 1765746 -390.40706 -390.40706 -4.7282742e-09 -5.9972346e-09 -7.1068432e-09 -1.0807449e-09 -390.40706 0 Loop time of 2.22996 on 1 procs for 1528 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398993469 -390.40706068 -390.40706068 Force two-norm initial, final = 0.907448 1.22471e-11 Force max component initial, final = 0.865037 8.45379e-12 Final line search alpha, max atom move = 1 8.45379e-12 Iterations, force evaluations = 1528 3056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9286 | 1.9286 | 1.9286 | 0.0 | 86.48 Neigh | 0.048504 | 0.048504 | 0.048504 | 0.0 | 2.18 Comm | 0.070579 | 0.070579 | 0.070579 | 0.0 | 3.17 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.07 Other | | 0.1805 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 1765746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765746 -390.47167 -390.47167 -174.09282 -3.8046986 9.0009497 -527.47471 -390.47167 0 1765800 -390.47519 -390.47519 10.174999 26.152892 7.743544 -3.3714393 -390.47519 0 1765900 -390.47529 -390.47529 0.6445376 -1.287397 -2.0417323 5.2627421 -390.47529 0 1766000 -390.47529 -390.47529 -0.098468594 -0.066735702 -0.042227315 -0.18644276 -390.47529 0 1766100 -390.47529 -390.47529 -0.091236209 -0.22600253 -0.32302122 0.27531513 -390.47529 0 1766200 -390.47529 -390.47529 0.00040657018 0.00046075443 8.2513788e-05 0.00067644232 -390.47529 0 1766300 -390.47529 -390.47529 -9.3775938e-05 -0.00013110842 -0.0032256653 0.0030754459 -390.47529 0 1766387 -390.47529 -390.47529 -0.00022399854 -0.00034914058 4.6201226e-05 -0.00036905627 -390.47529 0 Loop time of 0.607987 on 1 procs for 641 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 = -390.47166587 -390.47529344 -390.47529344 Force two-norm initial, final = 0.653212 6.20379e-07 Force max component initial, final = 0.627485 4.39127e-07 Final line search alpha, max atom move = 1 4.39127e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51049 | 0.51049 | 0.51049 | 0.0 | 83.96 Neigh | 0.028508 | 0.028508 | 0.028508 | 0.0 | 4.69 Comm | 0.01756 | 0.01756 | 0.01756 | 0.0 | 2.89 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05067 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 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 : 1766387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766387 -390.53214 -390.53214 -101.12948 -14.312356 56.202427 -345.2785 -390.53214 0 1766400 -390.53341 -390.53341 3.3973662 -1.9157328 -43.371036 55.478867 -390.53341 0 1766500 -390.53362 -390.53362 -11.631489 -22.559699 -10.050676 -2.2840925 -390.53362 0 1766600 -390.53362 -390.53362 0.41435556 0.33442649 0.5746887 0.33395148 -390.53362 0 1766700 -390.53362 -390.53362 -0.61728748 -0.92813623 -0.48709442 -0.43663179 -390.53362 0 1766800 -390.53362 -390.53362 -0.1618611 -0.20421394 -0.13159161 -0.14977776 -390.53362 0 1766900 -390.53362 -390.53362 0.050679967 0.057451112 0.062354544 0.032234245 -390.53362 0 1767000 -390.53362 -390.53362 0.0004158718 0.00027497092 0.00047913241 0.00049351208 -390.53362 0 1767100 -390.53362 -390.53362 9.3073051e-07 9.580495e-07 7.0289346e-07 1.1312486e-06 -390.53362 0 1767200 -390.53362 -390.53362 -2.1741531e-08 -1.6251878e-08 -2.1267912e-08 -2.7704804e-08 -390.53362 0 1767233 -390.53362 -390.53362 3.3602085e-09 2.8675223e-09 2.8638494e-09 4.3492536e-09 -390.53362 0 Loop time of 0.968337 on 1 procs for 846 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.532139831 -390.533622987 -390.533622987 Force two-norm initial, final = 0.432968 8.06675e-12 Force max component initial, final = 0.410642 5.17355e-12 Final line search alpha, max atom move = 1 5.17355e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83947 | 0.83947 | 0.83947 | 0.0 | 86.69 Neigh | 0.034825 | 0.034825 | 0.034825 | 0.0 | 3.60 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 2.19 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.09 Other | | 0.07182 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 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 : 1767233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767233 -390.57658 -390.57658 -42.90331 -15.876833 81.205573 -194.03867 -390.57658 0 1767300 -390.57702 -390.57702 2.6843264 2.135194 6.2452299 -0.32744462 -390.57702 0 1767400 -390.57704 -390.57704 -0.86381515 -1.2481184 -0.49366997 -0.84965703 -390.57704 0 1767500 -390.57704 -390.57704 -0.019345542 -0.065039051 0.0059434851 0.0010589403 -390.57704 0 1767594 -390.57704 -390.57704 -0.0015402804 -0.0010057182 -0.0011280255 -0.0024870976 -390.57704 0 Loop time of 0.571342 on 1 procs for 361 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576581042 -390.577035758 -390.577035758 Force two-norm initial, final = 0.258734 3.68273e-06 Force max component initial, final = 0.230741 2.95795e-06 Final line search alpha, max atom move = 1 2.95795e-06 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46417 | 0.46417 | 0.46417 | 0.0 | 81.24 Neigh | 0.022351 | 0.022351 | 0.022351 | 0.0 | 3.91 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 3.41 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.07 Other | | 0.06489 | | | 11.36 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1767594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767594 -390.60401 -390.60401 5.8367663 8.6251812 85.799502 -76.914385 -390.60401 0 1767600 -390.60404 -390.60404 4.7335944 -7.1826977 15.154934 6.2285465 -390.60404 0 1767700 -390.60406 -390.60406 2.3456249 1.8742491 1.1206585 4.041967 -390.60406 0 1767800 -390.60406 -390.60406 0.68222022 -0.0024331257 0.98295443 1.0661394 -390.60406 0 1767900 -390.60406 -390.60406 0.5999732 0.34446704 1.2856729 0.1697797 -390.60406 0 1768000 -390.60406 -390.60406 0.0063760297 0.0088615684 -0.0003920455 0.010658566 -390.60406 0 1768100 -390.60406 -390.60406 0.026506 0.012200282 0.045513399 0.02180432 -390.60406 0 1768200 -390.60406 -390.60406 0.0049236903 0.008569205 -0.001241146 0.007443012 -390.60406 0 1768300 -390.60406 -390.60406 4.7424501e-05 5.5955168e-05 5.7635497e-05 2.8682838e-05 -390.60406 0 1768400 -390.60406 -390.60406 9.0266707e-08 9.0208036e-08 1.0165259e-07 7.8939494e-08 -390.60406 0 1768500 -390.60406 -390.60406 1.0358269e-08 1.6175173e-08 6.6894227e-09 8.2102106e-09 -390.60406 0 1768595 -390.60406 -390.60406 1.1847096e-09 3.4795777e-10 -3.4755001e-10 3.553721e-09 -390.60406 0 Loop time of 1.30926 on 1 procs for 1001 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.604008365 -390.604063226 -390.604063226 Force two-norm initial, final = 0.138495 4.70405e-12 Force max component initial, final = 0.102022 4.22612e-12 Final line search alpha, max atom move = 1 4.22612e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1365 | 1.1365 | 1.1365 | 0.0 | 86.81 Neigh | 0.0077188 | 0.0077188 | 0.0077188 | 0.0 | 0.59 Comm | 0.05398 | 0.05398 | 0.05398 | 0.0 | 4.12 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.08 Other | | 0.1097 | | | 8.38 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1768595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768595 -390.61409 -390.61409 7.2040658 -25.905799 65.516278 -17.998281 -390.61409 0 1768600 -390.6141 -390.6141 -21.064334 -43.491731 23.019157 -42.720427 -390.6141 0 1768700 -390.61411 -390.61411 -0.11107629 -0.12300364 -0.039531284 -0.17069393 -390.61411 0 1768800 -390.61411 -390.61411 -0.14397603 -0.1014048 -0.3092776 -0.021245685 -390.61411 0 1768900 -390.61411 -390.61411 -0.033212237 -0.033466178 -0.032158681 -0.034011852 -390.61411 0 1769000 -390.61411 -390.61411 0.003338846 0.0023407058 0.0016588369 0.0060169954 -390.61411 0 1769100 -390.61411 -390.61411 1.7519281e-05 -5.463834e-06 0.00014364693 -8.5625254e-05 -390.61411 0 1769200 -390.61411 -390.61411 6.2617999e-06 7.419205e-06 1.0756066e-05 6.1012885e-07 -390.61411 0 1769300 -390.61411 -390.61411 -4.0455493e-08 -9.5764313e-08 -4.7444869e-09 -2.085768e-08 -390.61411 0 1769400 -390.61411 -390.61411 -1.7286218e-08 -1.3380132e-08 -2.7012042e-08 -1.1466479e-08 -390.61411 0 1769410 -390.61411 -390.61411 -3.3453225e-10 7.7104432e-11 6.0543665e-10 -1.6861378e-09 -390.61411 0 Loop time of 0.805716 on 1 procs for 815 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.614093599 -390.614108643 -390.614108643 Force two-norm initial, final = 0.0873364 2.72908e-12 Force max component initial, final = 0.0779041 2.00504e-12 Final line search alpha, max atom move = 1 2.00504e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71546 | 0.71546 | 0.71546 | 0.0 | 88.80 Neigh | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.26 Comm | 0.020019 | 0.020019 | 0.020019 | 0.0 | 2.48 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.10 Other | | 0.06719 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1769410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769410 -390.60579 -390.60579 4.3784852 -62.765106 41.719927 34.180634 -390.60579 0 1769500 -390.60589 -390.60589 -0.91064513 -1.3590162 -0.54442498 -0.82849425 -390.60589 0 1769600 -390.60589 -390.60589 0.0025752069 0.055751814 -0.13035273 0.082326535 -390.60589 0 1769700 -390.60589 -390.60589 -0.052056948 -0.041806814 -0.069832436 -0.044531594 -390.60589 0 1769800 -390.60589 -390.60589 0.0061993274 0.0038489216 0.0055301924 0.0092188682 -390.60589 0 1769900 -390.60589 -390.60589 2.913156e-05 2.2410314e-05 -6.8346572e-05 0.00013333094 -390.60589 0 1769905 -390.60589 -390.60589 -4.9212864e-05 -0.00039405904 -9.9969337e-05 0.00034638978 -390.60589 0 Loop time of 0.703209 on 1 procs for 495 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.605794932 -390.605892282 -390.605892282 Force two-norm initial, final = 0.103675 6.48591e-07 Force max component initial, final = 0.0746337 4.68633e-07 Final line search alpha, max atom move = 1 4.68633e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62658 | 0.62658 | 0.62658 | 0.0 | 89.10 Neigh | 0.0048227 | 0.0048227 | 0.0048227 | 0.0 | 0.69 Comm | 0.012172 | 0.012172 | 0.012172 | 0.0 | 1.73 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.05896 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1769905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769905 -390.57905 -390.57905 61.253358 1.1194072 31.84846 150.79221 -390.57905 0 1770000 -390.57959 -390.57959 0.31309406 0.41179046 -1.4433602 1.9708519 -390.57959 0 1770100 -390.5796 -390.5796 -0.16956928 -0.76243408 0.07094458 0.18278167 -390.5796 0 1770200 -390.5796 -390.5796 0.00016683303 -0.068571093 0.014977176 0.054094417 -390.5796 0 1770300 -390.5796 -390.5796 -0.0016428263 -0.0015170425 -0.0017927026 -0.0016187338 -390.5796 0 1770400 -390.5796 -390.5796 5.5475088e-06 -6.4503172e-07 3.0393498e-06 1.4248208e-05 -390.5796 0 1770411 -390.5796 -390.5796 -1.9839713e-06 -4.6086015e-05 -4.6350307e-06 4.4769132e-05 -390.5796 0 Loop time of 0.588756 on 1 procs for 506 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.579047691 -390.579595057 -390.579595057 Force two-norm initial, final = 0.195941 7.80876e-08 Force max component initial, final = 0.17931 5.4812e-08 Final line search alpha, max atom move = 1 5.4812e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51161 | 0.51161 | 0.51161 | 0.0 | 86.90 Neigh | 0.01538 | 0.01538 | 0.01538 | 0.0 | 2.61 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 2.36 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.09 Other | | 0.04727 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1770411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770411 -390.5396 -390.5396 121.17298 52.05734 20.682498 290.77909 -390.5396 0 1770500 -390.54133 -390.54133 10.153591 20.309732 1.4612261 8.6898149 -390.54133 0 1770600 -390.54135 -390.54135 1.0795147 0.11641495 0.54151282 2.5806163 -390.54135 0 1770700 -390.54135 -390.54135 1.647206 2.5668281 -0.2120935 2.5868835 -390.54135 0 1770800 -390.54135 -390.54135 0.048383068 0.1764295 -0.29499067 0.26371038 -390.54135 0 1770900 -390.54135 -390.54135 0.00034509698 0.0080246415 -0.007079651 9.030041e-05 -390.54135 0 1771000 -390.54135 -390.54135 0.00014291471 0.0016539099 0.00088316835 -0.0021083341 -390.54135 0 1771100 -390.54135 -390.54135 1.0588886e-07 -5.6500992e-06 5.0911144e-07 5.4586544e-06 -390.54135 0 1771200 -390.54135 -390.54135 1.3610866e-09 3.8304117e-09 8.45e-10 -5.9215193e-10 -390.54135 0 1771280 -390.54135 -390.54135 -1.085061e-08 -2.6130056e-08 -6.0964175e-09 -3.2535578e-10 -390.54135 0 Loop time of 1.43591 on 1 procs for 869 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539601831 -390.541346944 -390.541346944 Force two-norm initial, final = 0.36966 3.70861e-11 Force max component initial, final = 0.34581 3.10843e-11 Final line search alpha, max atom move = 1 3.10843e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 84.46 Neigh | 0.020697 | 0.020697 | 0.020697 | 0.0 | 1.44 Comm | 0.085272 | 0.085272 | 0.085272 | 0.0 | 5.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1161 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1771280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771280 -390.57574 -390.57574 -184.26575 -61.809985 -97.718034 -393.26923 -390.57574 0 1771300 -390.57799 -390.57799 -19.702178 -9.1139437 -10.536627 -39.455964 -390.57799 0 1771400 -390.57843 -390.57843 -4.0654755 -3.5202375 -6.9110808 -1.765108 -390.57843 0 1771500 -390.57843 -390.57843 1.0587131 1.2216283 0.12913229 1.8253787 -390.57843 0 1771600 -390.57843 -390.57843 -0.74832823 -0.72292033 -0.49712147 -1.0249429 -390.57843 0 1771700 -390.57843 -390.57843 0.01621253 0.016744673 0.015682881 0.016210037 -390.57843 0 1771800 -390.57843 -390.57843 0.010655349 0.0054283573 0.017735148 0.0088025416 -390.57843 0 1771900 -390.57843 -390.57843 0.00016143264 9.5262209e-05 0.00024159511 0.0001474406 -390.57843 0 1772000 -390.57843 -390.57843 -1.5402491e-06 3.1673987e-05 -3.9049773e-05 2.7550383e-06 -390.57843 0 1772100 -390.57843 -390.57843 5.1693187e-08 2.9339586e-08 4.344754e-07 -3.0873542e-07 -390.57843 0 1772200 -390.57843 -390.57843 1.1625211e-09 1.1034172e-09 1.6848031e-09 6.9934312e-10 -390.57843 0 1772201 -390.57843 -390.57843 -1.2352667e-09 -1.7878379e-09 3.5932808e-10 -2.2772902e-09 -390.57843 0 Loop time of 1.77758 on 1 procs for 921 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575735899 -390.578430835 -390.578430835 Force two-norm initial, final = 0.503723 4.12782e-12 Force max component initial, final = 0.467814 2.70921e-12 Final line search alpha, max atom move = 1 2.70921e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5515 | 1.5515 | 1.5515 | 0.0 | 87.28 Neigh | 0.059959 | 0.059959 | 0.059959 | 0.0 | 3.37 Comm | 0.049731 | 0.049731 | 0.049731 | 0.0 | 2.80 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.06 Other | | 0.1152 | | | 6.48 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 54 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 : 1772201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772201 -390.53513 -390.53513 152.75627 80.752868 15.589405 361.92653 -390.53513 0 1772300 -390.53753 -390.53753 11.85573 18.229658 5.4100291 11.927502 -390.53753 0 1772400 -390.53757 -390.53757 -0.83217412 -1.3766777 -1.1330373 0.013192678 -390.53757 0 1772500 -390.53757 -390.53757 0.9250542 0.6636493 0.90071537 1.2107979 -390.53757 0 1772600 -390.53757 -390.53757 0.0058978168 0.0079159333 -0.0027386971 0.012516214 -390.53757 0 1772700 -390.53757 -390.53757 0.015474345 0.014738074 0.011892003 0.01979296 -390.53757 0 1772730 -390.53757 -390.53757 0.022461504 0.038958148 0.035908543 -0.0074821786 -390.53757 0 Loop time of 1.03368 on 1 procs for 529 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535129307 -390.537571749 -390.537571749 Force two-norm initial, final = 0.459043 6.5837e-05 Force max component initial, final = 0.430379 4.63408e-05 Final line search alpha, max atom move = 1 4.63408e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91094 | 0.91094 | 0.91094 | 0.0 | 88.13 Neigh | 0.028289 | 0.028289 | 0.028289 | 0.0 | 2.74 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 1.43 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.07895 | | | 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: 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 = 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 : 1772730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772730 -390.49948 -390.49948 207.1238 154.33611 10.229565 456.80573 -390.49948 0 1772800 -390.50332 -390.50332 -5.1954417 -7.8555325 -0.91956658 -6.811226 -390.50332 0 1772900 -390.50348 -390.50348 1.2376915 1.2944836 1.2171219 1.201469 -390.50348 0 1773000 -390.50349 -390.50349 -0.17588997 -0.78704641 -0.39641213 0.65578862 -390.50349 0 1773100 -390.50349 -390.50349 -0.00089294253 0.010462345 0.054098131 -0.067239304 -390.50349 0 1773200 -390.50349 -390.50349 0.014573329 0.0061036537 0.01316655 0.024449783 -390.50349 0 1773300 -390.50349 -390.50349 0.00049744935 -0.0023371848 -0.00071681704 0.0045463499 -390.50349 0 1773400 -390.50349 -390.50349 0.00021635824 0.00010001149 0.0001776301 0.00037143314 -390.50349 0 1773500 -390.50349 -390.50349 -2.2466392e-07 3.0037256e-06 3.964233e-06 -7.6419504e-06 -390.50349 0 1773527 -390.50349 -390.50349 5.4053e-08 3.3898861e-07 1.0022099e-07 -2.770506e-07 -390.50349 0 Loop time of 1.25301 on 1 procs for 797 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.49948392 -390.503485722 -390.503485722 Force two-norm initial, final = 0.592789 7.04873e-10 Force max component initial, final = 0.543379 4.03378e-10 Final line search alpha, max atom move = 1 4.03378e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 89.49 Neigh | 0.025038 | 0.025038 | 0.025038 | 0.0 | 2.00 Comm | 0.037802 | 0.037802 | 0.037802 | 0.0 | 3.02 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.07 Other | | 0.06779 | | | 5.41 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: 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 = 58 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 : 1773527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773527 -390.47614 -390.47614 78.790198 42.721176 -9.8183113 203.46773 -390.47614 0 1773600 -390.47668 -390.47668 1.5692952 3.8511633 0.16676757 0.6899547 -390.47668 0 1773700 -390.47669 -390.47669 -0.15359234 -0.15207629 -0.1043622 -0.20433854 -390.47669 0 1773800 -390.47669 -390.47669 -0.010887875 0.074475792 -0.089375878 -0.017763539 -390.47669 0 1773900 -390.47669 -390.47669 -0.0049886302 -0.0031837144 -0.0057180745 -0.0060641017 -390.47669 0 1774000 -390.47669 -390.47669 0.00099685633 0.0015293499 -0.0010545783 0.0025157974 -390.47669 0 1774027 -390.47669 -390.47669 -0.0021616609 -0.0023805782 -0.0015341218 -0.0025702827 -390.47669 0 Loop time of 0.665911 on 1 procs for 500 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476136898 -390.476687779 -390.476687779 Force two-norm initial, final = 0.25448 4.59284e-06 Force max component initial, final = 0.242144 3.05867e-06 Final line search alpha, max atom move = 1 3.05867e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57632 | 0.57632 | 0.57632 | 0.0 | 86.55 Neigh | 0.016346 | 0.016346 | 0.016346 | 0.0 | 2.45 Comm | 0.02963 | 0.02963 | 0.02963 | 0.0 | 4.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.04294 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1774027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774027 -390.44856 -390.44856 -61.419073 -126.3153 -27.439986 -30.501934 -390.44856 0 1774100 -390.44863 -390.44863 -0.18693868 -1.2663714 0.50765269 0.19790271 -390.44863 0 1774200 -390.44863 -390.44863 -0.0036335426 -0.012587883 -0.00074359946 0.0024308548 -390.44863 0 1774300 -390.44863 -390.44863 -0.00071004173 0.00039804892 -0.0049282752 0.0024001011 -390.44863 0 1774400 -390.44863 -390.44863 -2.9226144e-05 -1.4194557e-05 -7.2017147e-05 -1.4667284e-06 -390.44863 0 1774480 -390.44863 -390.44863 -3.395261e-08 -5.8134664e-08 -4.0947072e-09 -3.962846e-08 -390.44863 0 Loop time of 0.861758 on 1 procs for 453 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.4485562 -390.448630482 -390.448630482 Force two-norm initial, final = 0.16027 9.10291e-11 Force max component initial, final = 0.150348 6.91985e-11 Final line search alpha, max atom move = 1 6.91985e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8065 | 0.8065 | 0.8065 | 0.0 | 93.59 Neigh | 0.0051799 | 0.0051799 | 0.0051799 | 0.0 | 0.60 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 1.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.03763 | | | 4.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1774480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774480 -390.41927 -390.41927 -103.59881 -196.18569 -34.189751 -80.420974 -390.41927 0 1774500 -390.41951 -390.41951 -1.6573668 -3.2029721 4.7501237 -6.5192519 -390.41951 0 1774600 -390.41952 -390.41952 -2.0849079 -3.0133058 -1.0253736 -2.2160442 -390.41952 0 1774700 -390.41952 -390.41952 -1.2458742 -0.96175223 -1.1345204 -1.64135 -390.41952 0 1774800 -390.41952 -390.41952 -1.2600988 -1.3098214 -0.97382849 -1.4966465 -390.41952 0 1774900 -390.41952 -390.41952 -0.0026612894 -0.0053936889 -0.0085266968 0.0059365174 -390.41952 0 1775000 -390.41952 -390.41952 -0.031709971 -0.075605351 0.02405717 -0.043581731 -390.41952 0 1775100 -390.41952 -390.41952 -0.022183254 0.011448216 -0.040704103 -0.037293874 -390.41952 0 1775200 -390.41952 -390.41952 0.0030568362 0.0028396501 0.0026023643 0.0037284943 -390.41952 0 1775300 -390.41952 -390.41952 0.00076243443 0.0016220519 0.00010008504 0.00056516632 -390.41952 0 1775400 -390.41952 -390.41952 1.2759803e-06 1.5221119e-06 1.4409446e-06 8.6488448e-07 -390.41952 0 1775500 -390.41952 -390.41952 7.9110458e-08 -6.2270477e-09 1.3911294e-07 1.0444548e-07 -390.41952 0 1775600 -390.41952 -390.41952 2.8789372e-08 1.6014822e-08 3.8815701e-08 3.1537593e-08 -390.41952 0 1775700 -390.41952 -390.41952 3.5229104e-10 4.3722047e-10 4.1556277e-10 2.0408989e-10 -390.41952 0 1775800 -390.41952 -390.41952 2.1467558e-09 3.6098243e-09 1.4811976e-10 2.6823235e-09 -390.41952 0 1775863 -390.41952 -390.41952 -1.2954031e-09 -1.1223488e-09 -1.1765357e-09 -1.5873247e-09 -390.41952 0 Loop time of 2.6548 on 1 procs for 1383 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.419265742 -390.419522254 -390.419522254 Force two-norm initial, final = 0.260264 2.79467e-12 Force max component initial, final = 0.233491 1.88885e-12 Final line search alpha, max atom move = 1 1.88885e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2976 | 2.2976 | 2.2976 | 0.0 | 86.55 Neigh | 0.020675 | 0.020675 | 0.020675 | 0.0 | 0.78 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 2.91 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.06 Other | | 0.2572 | | | 9.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1775863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775863 -390.39186 -390.39186 -81.324502 -175.24243 -25.561258 -43.169821 -390.39186 0 1775900 -390.39202 -390.39202 -5.7825589 -1.144721 -14.026076 -2.1768801 -390.39202 0 1776000 -390.39202 -390.39202 -1.2005934 0.11950467 -0.78409343 -2.9371916 -390.39202 0 1776100 -390.39202 -390.39202 -0.47515315 -0.046727793 -1.1530524 -0.22567926 -390.39202 0 1776200 -390.39202 -390.39202 -0.11751742 -0.30487047 -0.13340134 0.085719547 -390.39202 0 1776228 -390.39202 -390.39202 -0.0067491408 -0.020142153 0.012328183 -0.012433452 -390.39202 0 Loop time of 0.363671 on 1 procs for 365 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 = -390.391860576 -390.392023338 -390.392023338 Force two-norm initial, final = 0.220757 5.7706e-05 Force max component initial, final = 0.208532 2.39706e-05 Final line search alpha, max atom move = 1 2.39706e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 84.80 Neigh | 0.012207 | 0.012207 | 0.012207 | 0.0 | 3.36 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.84 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.11 Other | | 0.03229 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 30 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 : 1776228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776228 -390.3686 -390.3686 -5.9688095 -70.824362 -0.73251253 53.650446 -390.3686 0 1776300 -390.36862 -390.36862 0.68571412 0.47399676 1.7260986 -0.14295297 -390.36862 0 1776400 -390.36862 -390.36862 0.31508687 0.27862864 0.3873253 0.27930668 -390.36862 0 1776500 -390.36863 -390.36863 -0.044393271 -0.049839009 0.20756105 -0.29090186 -390.36863 0 1776600 -390.36863 -390.36863 0.15018548 0.15257107 0.12906181 0.16892355 -390.36863 0 1776700 -390.36863 -390.36863 -0.0058814559 0.023688518 -0.01757745 -0.023755435 -390.36863 0 1776800 -390.36863 -390.36863 -0.0048816429 0.0049587992 -0.017555933 -0.0020477949 -390.36863 0 1776900 -390.36863 -390.36863 -0.00078415862 0.0012607138 0.0032005291 -0.0068137187 -390.36863 0 1777000 -390.36863 -390.36863 -1.1545152e-06 3.1925551e-06 -6.1585936e-06 -4.9750721e-07 -390.36863 0 1777100 -390.36863 -390.36863 -1.1331662e-08 -6.4053402e-09 2.4400318e-08 -5.1989964e-08 -390.36863 0 1777200 -390.36863 -390.36863 4.8874431e-09 5.6219023e-09 7.565276e-09 1.4751511e-09 -390.36863 0 1777300 -390.36863 -390.36863 -2.0163044e-09 -9.0432367e-10 -5.5874344e-09 4.4284477e-10 -390.36863 0 1777358 -390.36863 -390.36863 -3.2369831e-10 -4.7096508e-11 -1.147987e-10 -8.0919973e-10 -390.36863 0 Loop time of 2.17229 on 1 procs for 1130 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.368599471 -390.368625083 -390.368625083 Force two-norm initial, final = 0.106744 1.41673e-12 Force max component initial, final = 0.0842684 9.62719e-13 Final line search alpha, max atom move = 1 9.62719e-13 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9002 | 1.9002 | 1.9002 | 0.0 | 87.47 Neigh | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 0.39 Comm | 0.087561 | 0.087561 | 0.087561 | 0.0 | 4.03 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.06 Other | | 0.1745 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1777358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777358 -390.35128 -390.35128 97.851892 79.085838 33.364588 181.10525 -390.35128 0 1777400 -390.35148 -390.35148 -2.1747294 -3.643593 -2.9046729 0.024077793 -390.35148 0 1777500 -390.35151 -390.35151 -0.081033033 -1.186055 1.1064379 -0.16348197 -390.35151 0 1777600 -390.35151 -390.35151 0.37520576 0.59366889 0.15102021 0.38092817 -390.35151 0 1777700 -390.35151 -390.35151 0.068805877 0.057282265 0.074717906 0.074417461 -390.35151 0 1777800 -390.35151 -390.35151 0.011964623 -0.029953226 -0.007609262 0.073456357 -390.35151 0 1777900 -390.35151 -390.35151 -0.0063478272 -0.0065128583 0.0078082313 -0.020338855 -390.35151 0 1778000 -390.35151 -390.35151 -0.00349416 -0.0029345769 -0.0029266986 -0.0046212045 -390.35151 0 1778100 -390.35151 -390.35151 -0.0026752268 -0.0060416363 -0.0010782558 -0.00090578827 -390.35151 0 1778200 -390.35151 -390.35151 2.0094508e-05 1.5327349e-05 -4.0815073e-05 8.5771246e-05 -390.35151 0 1778206 -390.35151 -390.35151 0.0001114813 7.6629956e-05 3.9182697e-05 0.00021863125 -390.35151 0 Loop time of 1.11524 on 1 procs for 848 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351280014 -390.351505862 -390.351505862 Force two-norm initial, final = 0.240361 2.82043e-07 Force max component initial, final = 0.215481 2.6013e-07 Final line search alpha, max atom move = 1 2.6013e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93131 | 0.93131 | 0.93131 | 0.0 | 83.51 Neigh | 0.064436 | 0.064436 | 0.064436 | 0.0 | 5.78 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 1.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.08 Other | | 0.09647 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1778206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778206 -390.34227 -390.34227 187.90777 209.67739 62.523414 291.5225 -390.34227 0 1778300 -390.3431 -390.3431 -1.4838994 -5.2341313 2.5555421 -1.7731091 -390.3431 0 1778400 -390.3431 -390.3431 -0.40528252 -1.1147559 0.26937982 -0.37047146 -390.3431 0 1778500 -390.3431 -390.3431 0.0036199313 -0.098540312 -0.15447709 0.2638772 -390.3431 0 1778600 -390.3431 -390.3431 0.03830254 0.051861613 0.038471972 0.024574034 -390.3431 0 1778700 -390.3431 -390.3431 0.0024409624 0.0029148259 0.0053043634 -0.00089630225 -390.3431 0 1778800 -390.3431 -390.3431 0.0035462078 0.011943102 0.00093695118 -0.0022414299 -390.3431 0 1778900 -390.3431 -390.3431 0.010612395 0.0045556087 0.015434202 0.011847374 -390.3431 0 1778928 -390.3431 -390.3431 -4.3476288e-05 -0.00015548597 -0.00017955788 0.00020461499 -390.3431 0 Loop time of 1.07983 on 1 procs for 722 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342270392 -390.343104454 -390.343104454 Force two-norm initial, final = 0.438083 2.7861e-06 Force max component initial, final = 0.346909 5.79575e-07 Final line search alpha, max atom move = 1 5.79575e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92204 | 0.92204 | 0.92204 | 0.0 | 85.39 Neigh | 0.022908 | 0.022908 | 0.022908 | 0.0 | 2.12 Comm | 0.036831 | 0.036831 | 0.036831 | 0.0 | 3.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.09716 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 50 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 : 1778928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778928 -390.343 -390.343 216.07831 246.46992 77.513334 324.25167 -390.343 0 1779000 -390.34421 -390.34421 -0.95616801 -2.4050825 0.47537503 -0.93879659 -390.34421 0 1779100 -390.34427 -390.34427 -0.22923259 0.4398895 -0.84192945 -0.28565781 -390.34427 0 1779200 -390.34427 -390.34427 -0.070051608 0.81003544 0.10101686 -1.1212071 -390.34427 0 1779300 -390.34427 -390.34427 0.089020656 0.13247335 -0.043415695 0.17800431 -390.34427 0 1779400 -390.34427 -390.34427 0.046292361 0.026278638 0.087752072 0.024846375 -390.34427 0 1779500 -390.34427 -390.34427 0.027054495 0.0067133658 0.05107219 0.023377928 -390.34427 0 1779600 -390.34427 -390.34427 0.0013558301 -0.00012334583 0.0028118325 0.0013790036 -390.34427 0 1779700 -390.34427 -390.34427 0.00013824727 0.00027575713 6.3309821e-05 7.5674874e-05 -390.34427 0 1779800 -390.34427 -390.34427 -6.3053618e-08 -5.7240703e-07 -3.28341e-07 7.1158718e-07 -390.34427 0 1779900 -390.34427 -390.34427 5.3942212e-09 -8.5325162e-09 -2.0361373e-08 4.5076553e-08 -390.34427 0 1779978 -390.34427 -390.34427 -1.1963884e-09 -2.3474455e-10 -1.0077342e-09 -2.3466864e-09 -390.34427 0 Loop time of 1.35885 on 1 procs for 1050 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.342999611 -390.344271482 -390.344271482 Force two-norm initial, final = 0.498809 3.84991e-12 Force max component initial, final = 0.385981 2.79373e-12 Final line search alpha, max atom move = 1 2.79373e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 86.63 Neigh | 0.045402 | 0.045402 | 0.045402 | 0.0 | 3.34 Comm | 0.030637 | 0.030637 | 0.030637 | 0.0 | 2.25 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 0.09 Other | | 0.1042 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 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 : 1779978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779978 -390.35151 -390.35151 174.36774 180.46059 74.260756 268.38189 -390.35151 0 1780000 -390.35229 -390.35229 77.264246 72.52173 71.160401 88.110607 -390.35229 0 1780100 -390.35249 -390.35249 -1.5345909 7.2852766 -8.54958 -3.3394693 -390.35249 0 1780200 -390.35249 -390.35249 -0.9797067 -1.3652129 -1.194282 -0.37962513 -390.35249 0 1780300 -390.35249 -390.35249 -0.34741367 -0.19374156 -0.6487148 -0.19978464 -390.35249 0 1780400 -390.35249 -390.35249 -0.33062714 0.048957208 -0.4247701 -0.61606854 -390.35249 0 1780500 -390.35249 -390.35249 -0.0073998361 0.0064721376 -0.023779383 -0.0048922624 -390.35249 0 1780600 -390.35249 -390.35249 -0.0058924503 -0.011506877 -0.0023882275 -0.0037822464 -390.35249 0 1780682 -390.35249 -390.35249 -1.8589107e-05 0.0001336432 0.00025420696 -0.00044361749 -390.35249 0 Loop time of 0.730076 on 1 procs for 704 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.351510458 -390.352493425 -390.352493425 Force two-norm initial, final = 0.399353 6.31651e-07 Force max component initial, final = 0.319609 5.28327e-07 Final line search alpha, max atom move = 1 5.28327e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61614 | 0.61614 | 0.61614 | 0.0 | 84.39 Neigh | 0.031785 | 0.031785 | 0.031785 | 0.0 | 4.35 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 2.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.10 Other | | 0.06007 | | | 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: 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 = 70 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 : 1780682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780682 -390.36313 -390.36313 79.681882 53.555558 56.268154 129.22193 -390.36313 0 1780700 -390.36325 -390.36325 -33.417988 -25.722843 -42.469571 -32.061551 -390.36325 0 1780800 -390.3633 -390.3633 -0.95269646 -2.943431 -1.3378819 1.4232235 -390.3633 0 1780900 -390.3633 -390.3633 -0.11908165 -0.11694742 -0.15986173 -0.080435812 -390.3633 0 1781000 -390.3633 -390.3633 -0.13537825 -0.20753323 -0.16524011 -0.03336141 -390.3633 0 1781100 -390.3633 -390.3633 0.018209465 0.071311665 0.011787871 -0.028471142 -390.3633 0 1781152 -390.3633 -390.3633 0.013449341 -0.010988272 0.038732806 0.01260349 -390.3633 0 Loop time of 0.586321 on 1 procs for 470 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.363127182 -390.363300892 -390.363300892 Force two-norm initial, final = 0.180506 8.6111e-05 Force max component initial, final = 0.153946 4.61514e-05 Final line search alpha, max atom move = 1 4.61514e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50322 | 0.50322 | 0.50322 | 0.0 | 85.83 Neigh | 0.02509 | 0.02509 | 0.02509 | 0.0 | 4.28 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.50 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04275 | | | 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: 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 = 50 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 : 1781152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781152 -390.37464 -390.37464 -69.665019 -105.16368 28.90636 -132.73773 -390.37464 0 1781200 -390.37564 -390.37564 -1.9129617 10.190507 4.5789196 -20.508311 -390.37564 0 1781300 -390.37588 -390.37588 0.16762493 1.3321933 -1.1370453 0.30772676 -390.37588 0 1781400 -390.37589 -390.37589 -0.65725582 -0.11141518 -0.92125606 -0.93909623 -390.37589 0 1781500 -390.37589 -390.37589 0.15964005 0.072491726 0.14117233 0.26525609 -390.37589 0 1781600 -390.37589 -390.37589 -0.0017006034 -0.005671914 0.0030491087 -0.002479005 -390.37589 0 1781700 -390.37589 -390.37589 -5.1332854e-05 -0.00014179844 -0.00011366112 0.000101461 -390.37589 0 1781800 -390.37589 -390.37589 1.5010806e-07 -1.9785152e-05 6.6523254e-06 1.358315e-05 -390.37589 0 1781900 -390.37589 -390.37589 -2.7672604e-07 -1.7400946e-07 -3.1707269e-07 -3.3909597e-07 -390.37589 0 1782000 -390.37589 -390.37589 2.5254898e-09 1.6737432e-08 5.3719014e-09 -1.4532864e-08 -390.37589 0 1782022 -390.37589 -390.37589 -7.3832629e-09 -4.2759323e-09 -1.2602026e-08 -5.2718307e-09 -390.37589 0 Loop time of 1.14356 on 1 procs for 870 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.374637264 -390.375886068 -390.375886068 Force two-norm initial, final = 0.214877 2.02411e-11 Force max component initial, final = 0.158162 1.50073e-11 Final line search alpha, max atom move = 1 1.50073e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9887 | 0.9887 | 0.9887 | 0.0 | 86.46 Neigh | 0.027801 | 0.027801 | 0.027801 | 0.0 | 2.43 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 2.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.09 Other | | 0.09912 | | | 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: 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 = 54 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 : 1782022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782022 -390.39622 -390.39622 -198.41717 -199.8575 3.6399553 -399.03398 -390.39622 0 1782100 -390.40235 -390.40235 -3.6193061 1.7018797 -13.35576 0.79596222 -390.40235 0 1782200 -390.40273 -390.40273 -19.02008 -22.449332 -7.8717749 -26.739132 -390.40273 0 1782300 -390.40273 -390.40273 -1.6843099 -3.6849176 -0.37501412 -0.992998 -390.40273 0 1782400 -390.40273 -390.40273 0.1394324 0.41073664 -0.40008161 0.40764216 -390.40273 0 1782500 -390.40273 -390.40273 0.0074141579 0.019076076 0.0014713911 0.0016950066 -390.40273 0 1782600 -390.40273 -390.40273 0.00085872819 0.0053704572 -0.010796786 0.0080025135 -390.40273 0 1782700 -390.40273 -390.40273 -0.00033233644 -0.00099390934 -0.0003168614 0.00031376142 -390.40273 0 1782800 -390.40273 -390.40273 -1.6756974e-06 -1.6459754e-06 -1.9862648e-06 -1.3948519e-06 -390.40273 0 1782900 -390.40273 -390.40273 5.2953709e-08 3.5185034e-08 1.0333604e-07 2.0340055e-08 -390.40273 0 1782929 -390.40273 -390.40273 -8.5792575e-10 -2.2842691e-09 4.2226241e-10 -7.1177062e-10 -390.40273 0 Loop time of 1.94851 on 1 procs for 907 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396220235 -390.402730384 -390.402730384 Force two-norm initial, final = 0.550722 5.52939e-12 Force max component initial, final = 0.475267 2.7186e-12 Final line search alpha, max atom move = 1 2.7186e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 83.60 Neigh | 0.08036 | 0.08036 | 0.08036 | 0.0 | 4.12 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 4.32 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.05 Other | | 0.1537 | | | 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: 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 = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782929 -390.43463 -390.43463 -132.40893 -92.210934 -14.982144 -290.03371 -390.43463 0 1783000 -390.43663 -390.43663 -6.3728085 1.9419566 -12.13482 -8.925562 -390.43663 0 1783100 -390.43668 -390.43668 -0.1342903 1.0127584 -1.2140471 -0.20158221 -390.43668 0 1783200 -390.43668 -390.43668 -0.23512337 -0.12306373 -0.10866193 -0.47364446 -390.43668 0 1783300 -390.43668 -390.43668 0.0077779547 0.011945532 0.026077105 -0.014688773 -390.43668 0 1783400 -390.43668 -390.43668 0.058949481 0.096059683 -0.0027892062 0.083577965 -390.43668 0 1783500 -390.43668 -390.43668 0.10362617 0.08451395 0.21115278 0.015211793 -390.43668 0 1783600 -390.43668 -390.43668 0.13333506 0.1159385 0.26308037 0.020986319 -390.43668 0 1783700 -390.43668 -390.43668 -0.050683567 -0.059118883 -0.045314963 -0.047616855 -390.43668 0 1783786 -390.43668 -390.43668 -0.0008049624 0.010135392 -0.0070863928 -0.005463886 -390.43668 0 Loop time of 1.95441 on 1 procs for 857 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434629814 -390.436676854 -390.436676854 Force two-norm initial, final = 0.37655 1.76336e-05 Force max component initial, final = 0.345146 1.20564e-05 Final line search alpha, max atom move = 1 1.20564e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6834 | 1.6834 | 1.6834 | 0.0 | 86.13 Neigh | 0.06662 | 0.06662 | 0.06662 | 0.0 | 3.41 Comm | 0.027992 | 0.027992 | 0.027992 | 0.0 | 1.43 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.06 Other | | 0.1751 | | | 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: 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 = 78 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 : 1783786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783786 -390.46381 -390.46381 -64.531545 -18.137163 -24.991771 -150.4657 -390.46381 0 1783800 -390.46414 -390.46414 27.032306 40.399574 21.37435 19.322993 -390.46414 0 1783900 -390.46425 -390.46425 3.2671814 2.9807303 4.0750592 2.7457547 -390.46425 0 1784000 -390.46426 -390.46426 -0.1871215 0.079586536 -0.56929931 -0.071651714 -390.46426 0 1784100 -390.46426 -390.46426 -0.34457932 -0.60556571 0.07562407 -0.50379632 -390.46426 0 1784200 -390.46426 -390.46426 -0.0073537653 -0.026611914 0.008513318 -0.0039626994 -390.46426 0 1784300 -390.46426 -390.46426 0.0045807287 0.0046732767 0.0048762363 0.0041926731 -390.46426 0 1784400 -390.46426 -390.46426 2.6616326e-06 2.503786e-05 -1.178086e-05 -5.272103e-06 -390.46426 0 1784500 -390.46426 -390.46426 -1.6626436e-06 -2.1750751e-06 -2.5778883e-06 -2.3496745e-07 -390.46426 0 1784600 -390.46426 -390.46426 -4.1450642e-08 -2.3985383e-08 -6.5019478e-08 -3.5347066e-08 -390.46426 0 1784700 -390.46426 -390.46426 6.1157399e-09 8.6872303e-09 8.7668412e-10 8.7833053e-09 -390.46426 0 1784715 -390.46426 -390.46426 -4.4687881e-09 -2.7372833e-09 -7.954858e-09 -2.7142229e-09 -390.46426 0 Loop time of 2.07601 on 1 procs for 929 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463811634 -390.464256269 -390.464256269 Force two-norm initial, final = 0.18978 1.07924e-11 Force max component initial, final = 0.178989 9.46145e-12 Final line search alpha, max atom move = 1 9.46145e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8094 | 1.8094 | 1.8094 | 0.0 | 87.16 Neigh | 0.037513 | 0.037513 | 0.037513 | 0.0 | 1.81 Comm | 0.056826 | 0.056826 | 0.056826 | 0.0 | 2.74 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.06 Other | | 0.1709 | | | 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: 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 = 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 : 1784715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784715 -390.47905 -390.47905 6.6898662 67.237459 -22.482492 -24.685369 -390.47905 0 1784800 -390.47906 -390.47906 0.36223807 0.22563101 -0.16517023 1.0262534 -390.47906 0 1784835 -390.47906 -390.47906 -0.10530749 -0.099538515 -0.098528994 -0.11785495 -390.47906 0 Loop time of 0.22685 on 1 procs for 120 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479046741 -390.47905923 -390.47905923 Force two-norm initial, final = 0.0894892 0.0002249 Force max component initial, final = 0.0799705 0.000140181 Final line search alpha, max atom move = 1 0.000140181 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19732 | 0.19732 | 0.19732 | 0.0 | 86.98 Neigh | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.63 Comm | 0.0029438 | 0.0029438 | 0.0029438 | 0.0 | 1.30 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.05 Other | | 0.02501 | | | 11.03 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: 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 = 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 : 1784835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784835 -390.47974 -390.47974 5.7422472 41.726069 -48.830675 24.331348 -390.47974 0 1784900 -390.47976 -390.47976 0.75085466 0.66223241 1.0975044 0.49282716 -390.47976 0 1785000 -390.47976 -390.47976 0.71976996 0.62471492 0.30751669 1.2270783 -390.47976 0 1785100 -390.47976 -390.47976 0.37057738 0.18261506 0.30172482 0.62739225 -390.47976 0 1785200 -390.47976 -390.47976 0.05326729 -0.16506092 0.12478571 0.20007707 -390.47976 0 1785300 -390.47976 -390.47976 0.0073397083 -0.019008136 0.013484665 0.027542596 -390.47976 0 1785304 -390.47976 -390.47976 0.020203624 0.044767656 0.0047078844 0.011135332 -390.47976 0 Loop time of 0.927164 on 1 procs for 469 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479736986 -390.47976019 -390.47976019 Force two-norm initial, final = 0.0828793 5.65889e-05 Force max component initial, final = 0.0580779 5.32433e-05 Final line search alpha, max atom move = 1 5.32433e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79169 | 0.79169 | 0.79169 | 0.0 | 85.39 Neigh | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.24 Comm | 0.069846 | 0.069846 | 0.069846 | 0.0 | 7.53 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.06275 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1785304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785304 -390.46683 -390.46683 -7.4771077 3.4533659 -84.677328 58.792639 -390.46683 0 1785400 -390.46693 -390.46693 -1.0108237 -1.6785698 -1.4621055 0.10820419 -390.46693 0 1785500 -390.46693 -390.46693 -0.026658372 0.2975188 -0.082686725 -0.29480719 -390.46693 0 1785600 -390.46693 -390.46693 -0.043949292 -0.037250271 -0.030370276 -0.064227329 -390.46693 0 1785700 -390.46693 -390.46693 -3.6483296e-05 0.00085842013 0.00033914689 -0.0013070169 -390.46693 0 1785800 -390.46693 -390.46693 -6.6843193e-07 -6.2709207e-07 3.6763981e-07 -1.7458435e-06 -390.46693 0 1785900 -390.46693 -390.46693 -9.892296e-08 -1.2892066e-08 -6.9096586e-08 -2.1478023e-07 -390.46693 0 1786000 -390.46693 -390.46693 9.6441817e-09 1.0772461e-08 9.0918641e-09 9.0682198e-09 -390.46693 0 1786039 -390.46693 -390.46693 3.7216056e-09 9.7440501e-09 -3.1838795e-09 4.6046462e-09 -390.46693 0 Loop time of 1.19439 on 1 procs for 735 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.466834816 -390.466930277 -390.466930277 Force two-norm initial, final = 0.126395 1.35255e-11 Force max component initial, final = 0.100715 1.15894e-11 Final line search alpha, max atom move = 1 1.15894e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9912 | 0.9912 | 0.9912 | 0.0 | 82.99 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 2.13 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 1.54 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.07 Other | | 0.1585 | | | 13.27 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1786039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786039 -390.44044 -390.44044 26.913731 18.786466 -89.753117 151.70784 -390.44044 0 1786100 -390.44089 -390.44089 6.0163567 3.5482635 8.7298021 5.7710044 -390.44089 0 1786200 -390.4409 -390.4409 -0.24024986 0.012173385 -0.31913328 -0.41378969 -390.4409 0 1786300 -390.4409 -390.4409 -0.45566105 0.048691003 -0.84173959 -0.57393457 -390.4409 0 1786400 -390.4409 -390.4409 -0.25899508 -0.46164081 0.090299598 -0.40564403 -390.4409 0 1786500 -390.4409 -390.4409 0.00049250165 -0.0017064059 0.019163169 -0.015979258 -390.4409 0 1786544 -390.4409 -390.4409 1.5568358e-05 0.0011464143 -0.00089271162 -0.00020699762 -390.4409 0 Loop time of 0.872174 on 1 procs for 505 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440441835 -390.440904044 -390.440904044 Force two-norm initial, final = 0.221696 5.46743e-06 Force max component initial, final = 0.180442 1.36362e-06 Final line search alpha, max atom move = 1 1.36362e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77523 | 0.77523 | 0.77523 | 0.0 | 88.88 Neigh | 0.013198 | 0.013198 | 0.013198 | 0.0 | 1.51 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 3.40 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.07 Other | | 0.05343 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1786544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786544 -390.40165 -390.40165 69.081704 3.7445854 -73.482118 276.98264 -390.40165 0 1786600 -390.40301 -390.40301 -3.1479144 -8.1415159 -1.3663598 0.064132643 -390.40301 0 1786700 -390.40304 -390.40304 -2.5320499 -1.0174497 -3.5906706 -2.9880293 -390.40304 0 1786800 -390.40304 -390.40304 -0.65625694 -0.62072659 -0.36121724 -0.98682698 -390.40304 0 1786900 -390.40304 -390.40304 0.26935507 -0.40838335 1.2164809 -3.2388786e-05 -390.40304 0 1787000 -390.40304 -390.40304 -0.14305919 -0.17955579 0.010992228 -0.260614 -390.40304 0 1787100 -390.40304 -390.40304 -0.044285905 -0.076530342 -0.0339302 -0.022397174 -390.40304 0 1787200 -390.40304 -390.40304 -0.12053275 -0.099207589 0.001628984 -0.26401966 -390.40304 0 1787300 -390.40304 -390.40304 0.041309616 0.0041160577 0.029282248 0.090530542 -390.40304 0 1787400 -390.40304 -390.40304 0.00033154381 0.00033168637 0.00044320167 0.00021974339 -390.40304 0 1787500 -390.40304 -390.40304 4.8730802e-05 0.00018073196 4.0119527e-05 -7.4659083e-05 -390.40304 0 1787600 -390.40304 -390.40304 4.9939311e-09 -4.4053948e-08 2.0576904e-08 3.8458837e-08 -390.40304 0 1787700 -390.40304 -390.40304 -7.6373894e-09 8.1748053e-09 -3.5423343e-08 4.3363695e-09 -390.40304 0 1787715 -390.40304 -390.40304 5.9708085e-09 -1.4909225e-11 6.4058122e-09 1.1521522e-08 -390.40304 0 Loop time of 1.61855 on 1 procs for 1171 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.401648509 -390.403037043 -390.403037043 Force two-norm initial, final = 0.361114 1.9376e-11 Force max component initial, final = 0.329465 1.37025e-11 Final line search alpha, max atom move = 1 1.37025e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4379 | 1.4379 | 1.4379 | 0.0 | 88.84 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 1.24 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 1.83 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.07 Other | | 0.1297 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 46 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 : 1787715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787715 -390.35462 -390.35462 133.46318 -11.928416 -28.463523 440.78146 -390.35462 0 1787800 -390.35801 -390.35801 5.1158031 0.040115779 6.2254247 9.0818689 -390.35801 0 1787900 -390.35805 -390.35805 5.094334 8.8789195 0.57937327 5.8247092 -390.35805 0 1788000 -390.35805 -390.35805 0.24376871 0.24171257 0.047370048 0.44222352 -390.35805 0 1788100 -390.35805 -390.35805 -0.0041449563 -0.16473748 0.58502986 -0.43272726 -390.35805 0 1788200 -390.35805 -390.35805 -0.13663502 -0.28034358 -0.028960466 -0.100601 -390.35805 0 1788300 -390.35805 -390.35805 -0.05618584 0.036922882 -0.062575906 -0.1429045 -390.35805 0 1788400 -390.35805 -390.35805 -0.17584112 -0.12353673 -0.25791893 -0.14606769 -390.35805 0 1788500 -390.35805 -390.35805 -0.058575826 0.023069991 -0.12979177 -0.069005701 -390.35805 0 1788600 -390.35805 -390.35805 -0.0082899344 -0.012024448 -0.0070198597 -0.0058254953 -390.35805 0 1788700 -390.35805 -390.35805 -0.010078565 -0.01844428 -0.0057825722 -0.006008844 -390.35805 0 1788800 -390.35805 -390.35805 0.0012986446 -0.0026852174 0.00010258774 0.0064785634 -390.35805 0 1788900 -390.35805 -390.35805 0.00046752234 0.00043724453 0.00040035147 0.000564971 -390.35805 0 1789000 -390.35805 -390.35805 -0.00011187411 -0.00010996302 -8.6718154e-05 -0.00013894114 -390.35805 0 1789100 -390.35805 -390.35805 6.0667574e-06 3.1488772e-06 -8.0784386e-06 2.3129834e-05 -390.35805 0 1789200 -390.35805 -390.35805 1.234728e-08 1.7297219e-08 -8.4759569e-08 1.0450419e-07 -390.35805 0 1789300 -390.35805 -390.35805 -3.5399649e-10 -2.0211905e-09 -3.1192349e-09 4.078436e-09 -390.35805 0 1789319 -390.35805 -390.35805 -2.0183732e-09 -9.7579436e-09 4.2982654e-10 3.2729974e-09 -390.35805 0 Loop time of 2.21605 on 1 procs for 1604 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.354619506 -390.358050642 -390.358050642 Force two-norm initial, final = 0.55619 1.28451e-11 Force max component initial, final = 0.524373 1.16134e-11 Final line search alpha, max atom move = 1 1.16134e-11 Iterations, force evaluations = 1604 3208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.94 | 1.94 | 1.94 | 0.0 | 87.54 Neigh | 0.042762 | 0.042762 | 0.042762 | 0.0 | 1.93 Comm | 0.044334 | 0.044334 | 0.044334 | 0.0 | 2.00 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.001756 | 0.001756 | 0.001756 | 0.0 | 0.08 Other | | 0.1869 | | | 8.44 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 90 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 : 1789319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789319 -390.30778 -390.30778 230.46225 37.36425 37.107927 616.91458 -390.30778 0 1789400 -390.31469 -390.31469 -9.3260208 -25.333296 9.6216496 -12.266416 -390.31469 0 1789500 -390.31485 -390.31485 -4.9857992 2.6363008 -11.115806 -6.4778922 -390.31485 0 1789600 -390.31486 -390.31486 0.24356113 0.24316445 0.20971295 0.27780599 -390.31486 0 1789700 -390.31486 -390.31486 0.042047719 0.043057411 0.04404108 0.039044666 -390.31486 0 1789800 -390.31486 -390.31486 1.2794342e-06 -0.0002584622 9.5273989e-05 0.00016702652 -390.31486 0 1789900 -390.31486 -390.31486 1.0524488e-06 4.1649791e-07 -1.2488768e-06 3.9897252e-06 -390.31486 0 1790000 -390.31486 -390.31486 7.2046978e-06 1.7691523e-05 1.4702104e-05 -1.0779534e-05 -390.31486 0 1790100 -390.31486 -390.31486 -7.2870083e-08 5.0342122e-10 -4.8309056e-08 -1.7080461e-07 -390.31486 0 1790140 -390.31486 -390.31486 3.7219517e-09 -1.8467803e-08 1.3597965e-08 1.6035692e-08 -390.31486 0 Loop time of 1.14353 on 1 procs for 821 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.307777993 -390.314858006 -390.314858006 Force two-norm initial, final = 0.776814 3.78214e-11 Force max component initial, final = 0.734108 2.1991e-11 Final line search alpha, max atom move = 1 2.1991e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96705 | 0.96705 | 0.96705 | 0.0 | 84.57 Neigh | 0.042253 | 0.042253 | 0.042253 | 0.0 | 3.69 Comm | 0.03978 | 0.03978 | 0.03978 | 0.0 | 3.48 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.08 Other | | 0.09332 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790140 -390.27426 -390.27426 283.66738 151.26094 72.801612 626.93958 -390.27426 0 1790200 -390.28099 -390.28099 55.207061 25.51311 96.578955 43.529119 -390.28099 0 1790300 -390.28122 -390.28122 1.0787734 1.3558402 0.83360836 1.0468715 -390.28122 0 1790400 -390.28122 -390.28122 0.68716528 0.8878037 0.58110426 0.59258789 -390.28122 0 1790500 -390.28122 -390.28122 0.11454018 0.21322513 0.068530749 0.061864659 -390.28122 0 1790600 -390.28122 -390.28122 0.0026376789 0.0064449955 0.007638559 -0.006170518 -390.28122 0 1790700 -390.28122 -390.28122 0.0037078468 0.0073172015 0.0075452493 -0.0037389105 -390.28122 0 1790800 -390.28122 -390.28122 0.0001937474 7.217162e-05 0.00011023227 0.0003988383 -390.28122 0 1790900 -390.28122 -390.28122 -7.5792893e-05 -0.00012288647 -6.5238531e-05 -3.9253681e-05 -390.28122 0 1791000 -390.28122 -390.28122 -1.288997e-06 -1.1545991e-06 -1.3224506e-06 -1.3899411e-06 -390.28122 0 1791100 -390.28122 -390.28122 -1.5783606e-08 -1.3631321e-08 -1.6619617e-08 -1.7099881e-08 -390.28122 0 1791200 -390.28122 -390.28122 3.1889284e-09 1.7867237e-09 2.9156254e-09 4.8644361e-09 -390.28122 0 1791300 -390.28122 -390.28122 -3.1379515e-10 2.907224e-10 2.1085877e-10 -1.4429666e-09 -390.28122 0 1791400 -390.28122 -390.28122 2.4441186e-11 -2.6254964e-09 2.2154905e-09 4.8332951e-10 -390.28122 0 1791409 -390.28122 -390.28122 -2.8510392e-10 -9.9002431e-10 3.6156063e-09 -3.4808938e-09 -390.28122 0 Loop time of 2.51168 on 1 procs for 1269 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.274262479 -390.281221073 -390.281221073 Force two-norm initial, final = 0.813229 6.1633e-12 Force max component initial, final = 0.746415 4.30647e-12 Final line search alpha, max atom move = 1 4.30647e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1917 | 2.1917 | 2.1917 | 0.0 | 87.26 Neigh | 0.072191 | 0.072191 | 0.072191 | 0.0 | 2.87 Comm | 0.056418 | 0.056418 | 0.056418 | 0.0 | 2.25 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.01 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.06 Other | | 0.1894 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 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 : 1791409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791409 -390.24537 -390.24537 197.0979 121.66702 58.021705 411.60497 -390.24537 0 1791500 -390.24849 -390.24849 -9.8867933 -1.3749342 -3.8048989 -24.480547 -390.24849 0 1791600 -390.24851 -390.24851 0.54531976 0.41976646 0.57749376 0.63869905 -390.24851 0 1791700 -390.24851 -390.24851 -0.47640961 -0.4694394 -0.55570519 -0.40408423 -390.24851 0 1791800 -390.24851 -390.24851 -0.021759833 -0.04055858 -0.074705323 0.049984406 -390.24851 0 1791900 -390.24851 -390.24851 -7.4597879e-05 -0.00096329862 0.00019164702 0.00054785796 -390.24851 0 1791992 -390.24851 -390.24851 -4.8827002e-06 -4.3861601e-06 2.7617858e-06 -1.3023726e-05 -390.24851 0 Loop time of 1.37467 on 1 procs for 583 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.245372294 -390.248514291 -390.248514291 Force two-norm initial, final = 0.546336 4.36574e-08 Force max component initial, final = 0.490297 1.55147e-08 Final line search alpha, max atom move = 1 1.55147e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 82.48 Neigh | 0.082808 | 0.082808 | 0.082808 | 0.0 | 6.02 Comm | 0.060255 | 0.060255 | 0.060255 | 0.0 | 4.38 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.05 Other | | 0.09688 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1791992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791992 -390.20901 -390.20901 189.57213 108.43822 61.011463 399.26672 -390.20901 0 1792000 -390.21096 -390.21096 41.135926 64.995955 69.516951 -11.105129 -390.21096 0 1792100 -390.21173 -390.21173 -9.3256809 -19.669582 1.0974086 -9.4048695 -390.21173 0 1792200 -390.21174 -390.21174 -0.50235952 -0.01553022 -0.010554897 -1.4809934 -390.21174 0 1792300 -390.21174 -390.21174 -0.16158157 -0.0078249047 -0.26831928 -0.20860052 -390.21174 0 1792400 -390.21174 -390.21174 0.030298893 0.058168931 -0.083575569 0.11630332 -390.21174 0 1792500 -390.21174 -390.21174 0.017444883 0.010511744 0.0097362297 0.032086676 -390.21174 0 1792600 -390.21174 -390.21174 0.0075748329 0.0037416827 0.017941306 0.0010415099 -390.21174 0 1792700 -390.21174 -390.21174 0.0021420821 0.0020674041 0.0018785204 0.0024803219 -390.21174 0 1792800 -390.21174 -390.21174 1.7397295e-06 3.6015704e-06 -4.486258e-06 6.1038761e-06 -390.21174 0 1792900 -390.21174 -390.21174 -1.2894249e-09 3.0339618e-10 -6.8348262e-10 -3.4881882e-09 -390.21174 0 1792954 -390.21174 -390.21174 -6.6292945e-10 3.700589e-10 -1.3783172e-09 -9.805301e-10 -390.21174 0 Loop time of 2.20683 on 1 procs for 962 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.209009962 -390.211744621 -390.211744621 Force two-norm initial, final = 0.524734 3.0032e-12 Force max component initial, final = 0.475754 1.64276e-12 Final line search alpha, max atom move = 1 1.64276e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8725 | 1.8725 | 1.8725 | 0.0 | 84.85 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 5.40 Comm | 0.079524 | 0.079524 | 0.079524 | 0.0 | 3.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.06 Other | | 0.1342 | | | 6.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 94 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 : 1792954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792954 -390.16998 -390.16998 207.35666 109.68228 63.037271 449.35042 -390.16998 0 1793000 -390.17301 -390.17301 -40.937821 -11.825417 -65.640545 -45.3475 -390.17301 0 1793100 -390.1731 -390.1731 0.27046009 0.23302787 0.54394701 0.034405377 -390.1731 0 1793200 -390.1731 -390.1731 0.22274807 0.29604804 0.1365932 0.23560297 -390.1731 0 1793300 -390.1731 -390.1731 0.26208234 0.13584154 0.31491915 0.33548634 -390.1731 0 1793400 -390.1731 -390.1731 -0.22295741 -0.060778829 -0.39028081 -0.21781259 -390.1731 0 1793500 -390.1731 -390.1731 -0.089146485 -0.11741652 -0.10229914 -0.047723797 -390.1731 0 1793576 -390.1731 -390.1731 -0.0004537634 0.0011747325 -0.00177765 -0.00075837272 -390.1731 0 Loop time of 1.43977 on 1 procs for 622 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.169982969 -390.17310095 -390.17310095 Force two-norm initial, final = 0.580126 3.56046e-06 Force max component initial, final = 0.5356 2.11953e-06 Final line search alpha, max atom move = 1 2.11953e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 84.97 Neigh | 0.065155 | 0.065155 | 0.065155 | 0.0 | 4.53 Comm | 0.048586 | 0.048586 | 0.048586 | 0.0 | 3.37 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.1018 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 65 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 : 1793576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793576 -390.13444 -390.13444 227.99027 135.11085 57.02357 491.83638 -390.13444 0 1793600 -390.13768 -390.13768 -31.354577 -32.752401 -44.893742 -16.417588 -390.13768 0 1793700 -390.13799 -390.13799 -2.7632102 -3.3742107 -2.0783111 -2.837109 -390.13799 0 1793800 -390.138 -390.138 -1.0854617 -3.1364464 -0.54343367 0.42349506 -390.138 0 1793900 -390.138 -390.138 -0.30887066 -0.4231023 -0.26515944 -0.23835023 -390.138 0 1794000 -390.138 -390.138 0.0054744038 0.029317712 -0.0036893709 -0.0092051298 -390.138 0 1794100 -390.138 -390.138 0.0023042631 -0.0031054004 0.013692797 -0.0036746079 -390.138 0 1794200 -390.138 -390.138 0.0002232162 -0.00026599855 0.00029855077 0.00063709639 -390.138 0 1794300 -390.138 -390.138 0.00033239463 0.00046117479 0.00021413639 0.00032187271 -390.138 0 1794400 -390.138 -390.138 -7.8837842e-09 1.8878478e-07 -3.1526818e-07 1.0283205e-07 -390.138 0 1794500 -390.138 -390.138 -5.0173247e-09 -3.4106756e-09 -4.8628427e-09 -6.7784557e-09 -390.138 0 1794542 -390.138 -390.138 5.6795253e-10 -1.4438634e-09 2.1563095e-09 9.9141154e-10 -390.138 0 Loop time of 1.75891 on 1 procs for 966 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.134442057 -390.138001702 -390.138001702 Force two-norm initial, final = 0.632515 3.66954e-12 Force max component initial, final = 0.586457 2.5723e-12 Final line search alpha, max atom move = 1 2.5723e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 84.83 Neigh | 0.074767 | 0.074767 | 0.074767 | 0.0 | 4.25 Comm | 0.07344 | 0.07344 | 0.07344 | 0.0 | 4.18 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.07 Other | | 0.1172 | | | 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: 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 = 90 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 : 1794542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794542 -390.10791 -390.10791 229.81305 171.72161 41.109605 476.60795 -390.10791 0 1794600 -390.11115 -390.11115 -5.2080498 -11.93566 -4.4087408 0.72025133 -390.11115 0 1794700 -390.11131 -390.11131 0.15112849 -0.26670397 -0.088920645 0.80901008 -390.11131 0 1794800 -390.11132 -390.11132 -0.098743445 -0.055149827 0.084745727 -0.32582624 -390.11132 0 1794900 -390.11132 -390.11132 -0.067114998 -0.33315147 0.077775557 0.054030919 -390.11132 0 1795000 -390.11132 -390.11132 -0.065253706 -0.080046357 -0.033542027 -0.082172734 -390.11132 0 1795100 -390.11132 -390.11132 -0.040957323 0.069347624 -0.08336959 -0.10885 -390.11132 0 1795200 -390.11132 -390.11132 -0.010406662 0.0034574129 -0.025968123 -0.0087092756 -390.11132 0 1795300 -390.11132 -390.11132 0.0007010263 -0.00074690712 0.0035409489 -0.00069096294 -390.11132 0 1795400 -390.11132 -390.11132 -0.0052746694 -0.0077052871 -0.0056372539 -0.0024814672 -390.11132 0 1795500 -390.11132 -390.11132 0.00016183009 0.00013395167 0.00013782908 0.00021370953 -390.11132 0 1795600 -390.11132 -390.11132 5.6301611e-06 5.1877613e-06 6.6752112e-06 5.027511e-06 -390.11132 0 1795700 -390.11132 -390.11132 -1.5015156e-08 2.0467091e-09 -2.440448e-08 -2.2687698e-08 -390.11132 0 1795800 -390.11132 -390.11132 3.5298575e-08 4.1924413e-08 7.5799081e-09 5.6391403e-08 -390.11132 0 1795900 -390.11132 -390.11132 2.313208e-09 1.7442734e-09 1.3406073e-09 3.8547432e-09 -390.11132 0 1795926 -390.11132 -390.11132 -7.6663095e-10 -1.5383192e-09 -3.4751815e-10 -4.1405548e-10 -390.11132 0 Loop time of 2.13239 on 1 procs for 1384 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.107911883 -390.111315967 -390.111315967 Force two-norm initial, final = 0.622718 2.59151e-12 Force max component initial, final = 0.568554 1.83573e-12 Final line search alpha, max atom move = 1 1.83573e-12 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7999 | 1.7999 | 1.7999 | 0.0 | 84.41 Neigh | 0.043797 | 0.043797 | 0.043797 | 0.0 | 2.05 Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 5.33 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.07 Other | | 0.1733 | | | 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: 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 = 68 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 : 1795926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795926 -390.09252 -390.09252 204.29821 191.18123 20.103246 401.61015 -390.09252 0 1796000 -390.09486 -390.09486 -18.600173 -34.713674 9.6565311 -30.743375 -390.09486 0 1796100 -390.09494 -390.09494 0.52018972 0.41217783 0.53682953 0.6115618 -390.09494 0 1796200 -390.09494 -390.09494 0.46461641 0.76654087 0.57841914 0.048889231 -390.09494 0 1796300 -390.09494 -390.09494 0.16384981 0.17153557 0.11576221 0.20425165 -390.09494 0 1796400 -390.09494 -390.09494 0.0059006175 0.0034466823 0.0098812558 0.0043739144 -390.09494 0 1796500 -390.09494 -390.09494 0.00022833108 0.00019239592 0.00010170488 0.00039089243 -390.09494 0 1796600 -390.09494 -390.09494 2.0176438e-05 1.8153785e-05 2.8277462e-05 1.4098068e-05 -390.09494 0 1796700 -390.09494 -390.09494 1.4175258e-08 -4.8634129e-07 3.4876161e-07 1.8010545e-07 -390.09494 0 1796773 -390.09494 -390.09494 7.4298398e-11 -4.8554424e-09 -2.8140601e-09 7.8923977e-09 -390.09494 0 Loop time of 1.11559 on 1 procs for 847 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.092522306 -390.094943734 -390.094943734 Force two-norm initial, final = 0.542427 1.19069e-11 Force max component initial, final = 0.479326 9.42047e-12 Final line search alpha, max atom move = 1 9.42047e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96972 | 0.96972 | 0.96972 | 0.0 | 86.92 Neigh | 0.02552 | 0.02552 | 0.02552 | 0.0 | 2.29 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 1.96 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.09749 | | | 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: 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 = 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 : 1796773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796773 -390.08654 -390.08654 133.5512 152.95666 -3.2825718 250.9795 -390.08654 0 1796800 -390.08733 -390.08733 24.780042 -6.0825086 61.746985 18.675648 -390.08733 0 1796900 -390.08745 -390.08745 -2.506578 -3.0946866 -2.6135783 -1.8114692 -390.08745 0 1797000 -390.08745 -390.08745 0.40109881 0.33421275 0.65577196 0.21331173 -390.08745 0 1797100 -390.08745 -390.08745 0.051280211 0.053853457 0.063262216 0.036724959 -390.08745 0 1797200 -390.08745 -390.08745 0.088301715 0.068888763 0.092570642 0.10344574 -390.08745 0 1797300 -390.08745 -390.08745 0.011959257 0.0059611502 0.010302509 0.01961411 -390.08745 0 1797400 -390.08745 -390.08745 -2.8724903e-06 -5.2094958e-06 -8.2211743e-06 4.8131993e-06 -390.08745 0 1797500 -390.08745 -390.08745 2.0740315e-07 2.1258185e-07 2.0398934e-07 2.0563826e-07 -390.08745 0 1797530 -390.08745 -390.08745 1.9835868e-07 1.153222e-07 1.363741e-07 3.4337976e-07 -390.08745 0 Loop time of 1.11214 on 1 procs for 757 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086541992 -390.087449913 -390.087449913 Force two-norm initial, final = 0.356343 4.63965e-10 Force max component initial, final = 0.299685 4.10041e-10 Final line search alpha, max atom move = 1 4.10041e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96846 | 0.96846 | 0.96846 | 0.0 | 87.08 Neigh | 0.025977 | 0.025977 | 0.025977 | 0.0 | 2.34 Comm | 0.020348 | 0.020348 | 0.020348 | 0.0 | 1.83 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.07 Other | | 0.09642 | | | 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: 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 = 64 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 : 1797530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797530 -390.08625 -390.08625 31.492821 59.33067 -30.649273 65.797067 -390.08625 0 1797600 -390.08629 -390.08629 -0.24230687 -0.71635283 -0.19631403 0.18574625 -390.08629 0 1797700 -390.08629 -390.08629 0.43540336 0.1511719 0.46917296 0.68586523 -390.08629 0 1797800 -390.08629 -390.08629 0.27691191 0.077956185 0.56342742 0.18935213 -390.08629 0 1797900 -390.08629 -390.08629 0.025706954 0.20485663 -0.064835383 -0.062900381 -390.08629 0 1798000 -390.08629 -390.08629 -0.034140482 0.0095668247 -0.035593664 -0.076394605 -390.08629 0 1798100 -390.08629 -390.08629 -0.02529211 -0.052157924 0.024576166 -0.048294573 -390.08629 0 1798200 -390.08629 -390.08629 -0.0055602319 -0.011738982 0.0020217071 -0.0069634212 -390.08629 0 1798300 -390.08629 -390.08629 -5.5183177e-05 0.00033391395 7.9175981e-05 -0.00057863946 -390.08629 0 1798400 -390.08629 -390.08629 -3.099559e-07 6.5874474e-07 2.0521711e-06 -3.6407835e-06 -390.08629 0 1798500 -390.08629 -390.08629 3.2666714e-08 3.3718869e-08 3.1617293e-08 3.2663982e-08 -390.08629 0 1798600 -390.08629 -390.08629 -1.9482899e-08 -5.4428961e-09 -2.4440054e-08 -2.8565748e-08 -390.08629 0 1798700 -390.08629 -390.08629 -3.4416332e-09 -8.8142911e-09 -1.5723642e-09 6.1755573e-11 -390.08629 0 1798800 -390.08629 -390.08629 -5.7959914e-10 -3.2949255e-10 -1.4561445e-09 4.6839584e-11 -390.08629 0 1798823 -390.08629 -390.08629 -8.730637e-10 3.4135825e-10 -2.3477338e-09 -6.1281555e-10 -390.08629 0 Loop time of 1.73236 on 1 procs for 1293 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086253597 -390.086290387 -390.086290387 Force two-norm initial, final = 0.112325 3.01857e-12 Force max component initial, final = 0.0785895 2.80457e-12 Final line search alpha, max atom move = 1 2.80457e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 84.99 Neigh | 0.0046151 | 0.0046151 | 0.0046151 | 0.0 | 0.27 Comm | 0.052771 | 0.052771 | 0.052771 | 0.0 | 3.05 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.08 Other | | 0.201 | | | 11.60 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1798823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798823 -390.09054 -390.09054 -71.996416 -43.130927 -54.234464 -118.62386 -390.09054 0 1798900 -390.09091 -390.09091 -1.1714759 -12.558195 15.131006 -6.0872385 -390.09091 0 1799000 -390.09093 -390.09093 -0.035565187 0.011805483 0.05756863 -0.17606968 -390.09093 0 1799100 -390.09093 -390.09093 0.059924138 0.12924799 0.22297268 -0.17244826 -390.09093 0 1799200 -390.09093 -390.09093 -0.00057612015 -0.00014728554 0.00082053063 -0.0024016055 -390.09093 0 1799300 -390.09093 -390.09093 -0.0075675282 -0.0010462114 -0.016822955 -0.004833418 -390.09093 0 1799330 -390.09093 -390.09093 0.0005830633 0.001191994 -0.004116218 0.0046734139 -390.09093 0 Loop time of 0.791461 on 1 procs for 507 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.09053862 -390.090926191 -390.090926191 Force two-norm initial, final = 0.170237 7.77534e-06 Force max component initial, final = 0.141696 5.58205e-06 Final line search alpha, max atom move = 1 5.58205e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61268 | 0.61268 | 0.61268 | 0.0 | 77.41 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 1.31 Comm | 0.047394 | 0.047394 | 0.047394 | 0.0 | 5.99 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.07 Other | | 0.1203 | | | 15.21 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: 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 = 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 : 1799330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799330 -390.10151 -390.10151 -147.13091 -104.93406 -64.380289 -272.07839 -390.10151 0 1799400 -390.10306 -390.10306 38.614203 17.295136 47.242349 51.305125 -390.10306 0 1799500 -390.10314 -390.10314 -0.1821634 -0.31618404 -0.24500027 0.014694123 -390.10314 0 1799600 -390.10314 -390.10314 0.66525154 0.69677467 0.24675275 1.0522272 -390.10314 0 1799700 -390.10314 -390.10314 -0.14064719 -0.81025901 1.0485909 -0.66027345 -390.10314 0 1799800 -390.10314 -390.10314 0.16901039 0.16174139 0.3335066 0.01178318 -390.10314 0 1799900 -390.10314 -390.10314 -0.0071801093 -0.0097084212 0.000198154 -0.012030061 -390.10314 0 1800000 -390.10314 -390.10314 -0.00063433173 0.0038867144 -0.0041059274 -0.0016837822 -390.10314 0 1800100 -390.10314 -390.10314 -1.4002392e-05 0.00042603021 -0.00025888197 -0.00020915541 -390.10314 0 1800200 -390.10314 -390.10314 -3.0022063e-08 4.6529984e-07 -7.2668707e-07 1.7132104e-07 -390.10314 0 1800300 -390.10314 -390.10314 4.8674647e-09 2.7596937e-09 5.0846545e-09 6.758046e-09 -390.10314 0 1800324 -390.10314 -390.10314 2.8699615e-09 5.7939433e-09 2.9773429e-09 -1.6140178e-10 -390.10314 0 Loop time of 0.993833 on 1 procs for 994 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.101510326 -390.103143936 -390.103143936 Force two-norm initial, final = 0.367952 9.34195e-12 Force max component initial, final = 0.324937 6.91762e-12 Final line search alpha, max atom move = 1 6.91762e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87521 | 0.87521 | 0.87521 | 0.0 | 88.06 Neigh | 0.015964 | 0.015964 | 0.015964 | 0.0 | 1.61 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 2.50 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.10 Other | | 0.07668 | | | 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: 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 = 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 : 1800324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800324 -390.12206 -390.12206 -193.98727 -127.54106 -69.251232 -385.1695 -390.12206 0 1800400 -390.12495 -390.12495 6.1101463 11.331296 -8.9171996 15.916343 -390.12495 0 1800500 -390.12501 -390.12501 0.73605217 0.47166404 0.44735802 1.2891344 -390.12501 0 1800600 -390.12501 -390.12501 -0.43746876 -0.084861101 -0.70692812 -0.52061704 -390.12501 0 1800700 -390.12501 -390.12501 -0.0094155348 -0.0056854826 -0.0061546197 -0.016406502 -390.12501 0 1800800 -390.12501 -390.12501 -0.010331483 -0.0046494308 -0.013117669 -0.013227347 -390.12501 0 1800900 -390.12501 -390.12501 -0.0022059129 -0.0070538664 -0.0047178084 0.0051539361 -390.12501 0 1801000 -390.12501 -390.12501 -0.0037919207 -0.0011698559 -0.012589961 0.0023840551 -390.12501 0 1801100 -390.12501 -390.12501 1.4366857e-07 3.2168748e-06 -2.264302e-06 -5.215671e-07 -390.12501 0 1801135 -390.12501 -390.12501 -2.7857735e-06 -2.2596878e-06 -2.5154019e-06 -3.5822308e-06 -390.12501 0 Loop time of 0.929726 on 1 procs for 811 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.122064128 -390.125011392 -390.125011392 Force two-norm initial, final = 0.507215 6.035e-09 Force max component initial, final = 0.45983 4.27624e-09 Final line search alpha, max atom move = 1 4.27624e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80145 | 0.80145 | 0.80145 | 0.0 | 86.20 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 3.33 Comm | 0.023193 | 0.023193 | 0.023193 | 0.0 | 2.49 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.09 Other | | 0.07313 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1801135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801135 -390.15312 -390.15312 -220.16967 -129.08701 -75.419509 -456.0025 -390.15312 0 1801200 -390.15667 -390.15667 -2.8579153 13.552055 -40.646074 18.520273 -390.15667 0 1801300 -390.15677 -390.15677 -1.6049504 -1.9732361 -0.80849203 -2.0331232 -390.15677 0 1801400 -390.15678 -390.15678 0.56636304 1.1890588 0.17801296 0.33201736 -390.15678 0 1801500 -390.15678 -390.15678 0.25312231 -0.10941039 0.85526993 0.013507405 -390.15678 0 1801600 -390.15678 -390.15678 0.1906963 0.36645898 -0.074758143 0.28038808 -390.15678 0 1801700 -390.15678 -390.15678 0.052310754 0.042650425 0.061631404 0.052650434 -390.15678 0 1801800 -390.15678 -390.15678 0.03995683 -0.0028561402 0.055063408 0.067663223 -390.15678 0 1801900 -390.15678 -390.15678 0.01710568 0.13937051 -0.041741163 -0.04631231 -390.15678 0 1802000 -390.15678 -390.15678 0.0057958212 0.013583968 -0.010714695 0.014518191 -390.15678 0 1802065 -390.15678 -390.15678 -0.0055451586 -0.0055662863 -0.0032750561 -0.0077941335 -390.15678 0 Loop time of 0.880213 on 1 procs for 930 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 = -390.153123782 -390.156775585 -390.156775585 Force two-norm initial, final = 0.591516 1.41497e-05 Force max component initial, final = 0.544143 9.30004e-06 Final line search alpha, max atom move = 1 9.30004e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74376 | 0.74376 | 0.74376 | 0.0 | 84.50 Neigh | 0.039681 | 0.039681 | 0.039681 | 0.0 | 4.51 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 2.92 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.11 Other | | 0.06989 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802065 -390.19233 -390.19233 -235.42069 -134.54138 -83.224313 -488.49638 -390.19233 0 1802100 -390.19581 -390.19581 23.000125 23.194712 19.309748 26.495913 -390.19581 0 1802200 -390.19603 -390.19603 -0.54687534 -0.69856461 -0.63012234 -0.31193907 -390.19603 0 1802300 -390.19604 -390.19604 -0.73718393 -0.16658384 -0.97539581 -1.0695721 -390.19604 0 1802400 -390.19604 -390.19604 -0.2175094 -0.54745061 -0.070890867 -0.034186716 -390.19604 0 1802500 -390.19604 -390.19604 0.4076573 0.19376895 0.57652715 0.4526758 -390.19604 0 1802600 -390.19604 -390.19604 0.17815835 0.27944461 0.02875441 0.22627602 -390.19604 0 1802700 -390.19604 -390.19604 0.054044994 0.095363309 -0.010898009 0.077669683 -390.19604 0 1802800 -390.19604 -390.19604 -0.074919473 0.063221383 -0.27070774 -0.017272064 -390.19604 0 1802900 -390.19604 -390.19604 -0.068226506 -0.041120221 -0.10260636 -0.060952938 -390.19604 0 1803000 -390.19604 -390.19604 -0.010707471 -0.016020529 -0.012759183 -0.0033427014 -390.19604 0 1803100 -390.19604 -390.19604 -0.0015682625 0.0012584658 -0.0036631049 -0.0023001485 -390.19604 0 1803200 -390.19604 -390.19604 0.0023591815 0.0027534785 0.002276528 0.0020475379 -390.19604 0 1803300 -390.19604 -390.19604 0.0003983444 0.00050156916 0.00034921009 0.00034425394 -390.19604 0 1803318 -390.19604 -390.19604 1.031739e-05 8.3974321e-06 3.2535216e-05 -9.980479e-06 -390.19604 0 Loop time of 1.30438 on 1 procs for 1253 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.192332596 -390.196035273 -390.196035273 Force two-norm initial, final = 0.63244 5.71789e-08 Force max component initial, final = 0.582645 3.87892e-08 Final line search alpha, max atom move = 1 3.87892e-08 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 83.60 Neigh | 0.067065 | 0.067065 | 0.067065 | 0.0 | 5.14 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 2.59 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.10 Other | | 0.1116 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 78 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 : 1803318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803318 -390.2356 -390.2356 -243.82938 -144.94734 -87.54819 -498.99261 -390.2356 0 1803400 -390.2391 -390.2391 -1.4902017 -0.14375452 -1.5735441 -2.7533066 -390.2391 0 1803500 -390.23915 -390.23915 -1.67265 -0.69834648 -1.7276305 -2.5919732 -390.23915 0 1803600 -390.23915 -390.23915 -1.1341221 -0.44870077 -1.8247791 -1.1288865 -390.23915 0 1803700 -390.23915 -390.23915 0.24468428 0.80633864 0.2054767 -0.2777625 -390.23915 0 1803800 -390.23915 -390.23915 0.015702276 0.73768517 0.32140726 -1.0119856 -390.23915 0 1803900 -390.23915 -390.23915 0.04627266 -0.25693691 0.050850935 0.34490396 -390.23915 0 1804000 -390.23915 -390.23915 -0.026918154 -0.046722092 -0.038026282 0.0039939122 -390.23915 0 1804100 -390.23915 -390.23915 -0.023311811 -0.021892211 -0.032592516 -0.015450708 -390.23915 0 1804200 -390.23915 -390.23915 -0.00060609751 -0.0021867086 -0.0021789781 0.0025473942 -390.23915 0 1804300 -390.23915 -390.23915 -2.6928214e-05 1.6680053e-05 -2.9597309e-05 -6.7867387e-05 -390.23915 0 1804400 -390.23915 -390.23915 9.4985509e-07 1.182913e-06 8.6782074e-07 7.9883155e-07 -390.23915 0 1804500 -390.23915 -390.23915 -2.6768704e-08 -4.5538154e-09 -3.9908191e-08 -3.5844106e-08 -390.23915 0 1804600 -390.23915 -390.23915 -2.2476613e-08 -2.7706857e-08 -1.94626e-08 -2.0260383e-08 -390.23915 0 1804672 -390.23915 -390.23915 5.0248026e-09 6.6293167e-09 5.8220588e-09 2.6230323e-09 -390.23915 0 Loop time of 1.59679 on 1 procs for 1354 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.235604132 -390.239151684 -390.239151684 Force two-norm initial, final = 0.648113 1.11243e-11 Force max component initial, final = 0.5949 7.90035e-12 Final line search alpha, max atom move = 1 7.90035e-12 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.37 | 1.37 | 1.37 | 0.0 | 85.80 Neigh | 0.033766 | 0.033766 | 0.033766 | 0.0 | 2.11 Comm | 0.050912 | 0.050912 | 0.050912 | 0.0 | 3.19 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.09 Other | | 0.1405 | | | 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: 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 = 82 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 : 1804672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804672 -390.2804 -390.2804 -252.77297 -153.89652 -84.989199 -519.43319 -390.2804 0 1804700 -390.28393 -390.28393 -25.512966 -26.477484 -24.714775 -25.346638 -390.28393 0 1804800 -390.28427 -390.28427 8.7033716 8.8546777 1.3537945 15.901643 -390.28427 0 1804900 -390.28429 -390.28429 -0.76578573 -1.3968926 -0.089889307 -0.81057532 -390.28429 0 1805000 -390.28429 -390.28429 -0.12770153 -0.22098815 -0.016858209 -0.14525824 -390.28429 0 1805100 -390.28429 -390.28429 -0.065899799 -0.06067871 -0.0034752728 -0.13354541 -390.28429 0 1805200 -390.28429 -390.28429 -0.12306472 -0.051676852 -0.18893794 -0.12857938 -390.28429 0 1805300 -390.28429 -390.28429 -0.064242413 -0.1546612 -0.011141511 -0.02692453 -390.28429 0 1805400 -390.28429 -390.28429 -0.0011354226 -0.009117777 -0.00014834856 0.0058598579 -390.28429 0 1805500 -390.28429 -390.28429 -0.031647545 -0.057537078 -0.020616261 -0.016789295 -390.28429 0 1805557 -390.28429 -390.28429 0.00067931449 -0.043063268 0.022458463 0.022642749 -390.28429 0 Loop time of 0.928305 on 1 procs for 885 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.280400132 -390.284293986 -390.284293986 Force two-norm initial, final = 0.674209 6.67794e-05 Force max component initial, final = 0.619004 5.12971e-05 Final line search alpha, max atom move = 1 5.12971e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78397 | 0.78397 | 0.78397 | 0.0 | 84.45 Neigh | 0.028285 | 0.028285 | 0.028285 | 0.0 | 3.05 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 2.54 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.09 Other | | 0.0914 | | | 9.85 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1805557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805557 -390.3291 -390.3291 -289.15773 -159.2347 -84.415149 -623.82336 -390.3291 0 1805600 -390.33546 -390.33546 -14.697527 -20.100639 -2.9447873 -21.047156 -390.33546 0 1805700 -390.33593 -390.33593 -1.4293612 3.8000362 -6.4877345 -1.6003853 -390.33593 0 1805800 -390.33594 -390.33594 -0.65626088 -0.7472408 -0.73241817 -0.48912369 -390.33594 0 1805900 -390.33594 -390.33594 -1.221654 -1.1205143 -2.0115989 -0.53284896 -390.33594 0 1806000 -390.33594 -390.33594 -0.34706076 -0.14484943 -0.55003612 -0.34629673 -390.33594 0 1806100 -390.33594 -390.33594 -0.19276346 -0.26666751 0.0069333717 -0.31855624 -390.33594 0 1806200 -390.33594 -390.33594 -0.046039881 -0.027201321 -0.017333222 -0.093585101 -390.33594 0 1806300 -390.33594 -390.33594 -0.0035558502 -0.0020483072 0.0013535204 -0.0099727637 -390.33594 0 1806400 -390.33594 -390.33594 0.015910212 0.0053575124 0.031038088 0.011335035 -390.33594 0 1806500 -390.33594 -390.33594 -2.9121302e-05 -0.0001375125 -8.6610655e-05 0.00013675925 -390.33594 0 1806600 -390.33594 -390.33594 5.2298252e-06 -1.9764572e-06 1.8303767e-05 -6.3783383e-07 -390.33594 0 1806700 -390.33594 -390.33594 -8.6053419e-09 -1.6380893e-08 -4.0756384e-08 3.1321251e-08 -390.33594 0 1806800 -390.33594 -390.33594 2.5545844e-09 5.355276e-09 7.9059341e-10 1.5178838e-09 -390.33594 0 1806877 -390.33594 -390.33594 -1.6360009e-10 3.9168588e-10 6.4077079e-10 -1.5232569e-09 -390.33594 0 Loop time of 1.80671 on 1 procs for 1320 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.329100791 -390.335939702 -390.335939702 Force two-norm initial, final = 0.799784 2.2145e-12 Force max component initial, final = 0.74307 1.81441e-12 Final line search alpha, max atom move = 1 1.81441e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5391 | 1.5391 | 1.5391 | 0.0 | 85.19 Neigh | 0.053348 | 0.053348 | 0.053348 | 0.0 | 2.95 Comm | 0.076021 | 0.076021 | 0.076021 | 0.0 | 4.21 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.07 Other | | 0.1367 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 94 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 : 1806877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806877 -390.39371 -390.39371 -293.30158 -84.052348 -71.933745 -723.91864 -390.39371 0 1806900 -390.40126 -390.40126 -78.563791 -0.36244211 -206.10887 -29.220064 -390.40126 0 1807000 -390.40213 -390.40213 14.123857 18.345921 19.841359 4.1842917 -390.40213 0 1807100 -390.40218 -390.40218 1.2809006 0.3219303 1.7815311 1.7392403 -390.40218 0 1807200 -390.40218 -390.40218 -0.44371512 -1.1764661 -0.11721816 -0.037461073 -390.40218 0 1807300 -390.40218 -390.40218 -0.0062165095 -0.0015534435 -0.022100174 0.0050040889 -390.40218 0 1807400 -390.40218 -390.40218 -0.00011250015 -0.00010766142 -9.5215542e-05 -0.00013462349 -390.40218 0 1807500 -390.40218 -390.40218 -3.0201247e-07 -1.7974063e-07 -5.1461981e-08 -6.748348e-07 -390.40218 0 1807600 -390.40218 -390.40218 9.3150828e-08 1.032912e-07 8.6287102e-08 8.9874178e-08 -390.40218 0 1807660 -390.40218 -390.40218 -8.7891252e-09 9.9466814e-09 -6.6888007e-09 -2.9625256e-08 -390.40218 0 Loop time of 1.54608 on 1 procs for 783 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.39371282 -390.402179475 -390.402179475 Force two-norm initial, final = 0.904864 3.84271e-11 Force max component initial, final = 0.861773 3.52715e-11 Final line search alpha, max atom move = 1 3.52715e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 81.91 Neigh | 0.089253 | 0.089253 | 0.089253 | 0.0 | 5.77 Comm | 0.047211 | 0.047211 | 0.047211 | 0.0 | 3.05 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.1423 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 142 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807660 -390.46803 -390.46803 -191.86389 -10.671828 -2.5622429 -562.35759 -390.46803 0 1807700 -390.47211 -390.47211 -19.418511 -19.970638 -34.956292 -3.3286031 -390.47211 0 1807800 -390.4723 -390.4723 -13.108218 -12.361182 -15.306461 -11.657011 -390.4723 0 1807900 -390.47231 -390.47231 -0.11179422 -2.0892676 0.63025564 1.1236293 -390.47231 0 1808000 -390.47231 -390.47231 -0.085143429 -0.10233135 -0.015922842 -0.1371761 -390.47231 0 1808065 -390.47231 -390.47231 0.0060303458 -0.0041966675 -0.016359693 0.038647398 -390.47231 0 Loop time of 0.391598 on 1 procs for 405 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 = -390.468031898 -390.472307855 -390.472307855 Force two-norm initial, final = 0.696182 6.33028e-05 Force max component initial, final = 0.669085 4.59922e-05 Final line search alpha, max atom move = 1 4.59922e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31777 | 0.31777 | 0.31777 | 0.0 | 81.15 Neigh | 0.030057 | 0.030057 | 0.030057 | 0.0 | 7.68 Comm | 0.011863 | 0.011863 | 0.011863 | 0.0 | 3.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.10 Other | | 0.03145 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1808065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808065 -390.53307 -390.53307 -114.32245 -15.956161 55.369916 -382.3811 -390.53307 0 1808100 -390.53479 -390.53479 2.9808347 13.804505 -4.8132101 -0.048790546 -390.53479 0 1808200 -390.53491 -390.53491 -6.6266014 -7.0331058 -7.5270648 -5.3196336 -390.53491 0 1808300 -390.53491 -390.53491 0.26079424 0.9231574 -0.21792737 0.077152681 -390.53491 0 1808400 -390.53491 -390.53491 -0.058844982 -0.016393827 -0.027447873 -0.13269325 -390.53491 0 1808500 -390.53491 -390.53491 0.00014438019 0.00020720538 0.0002867472 -6.0812003e-05 -390.53491 0 1808600 -390.53491 -390.53491 2.206149e-05 2.6688333e-05 1.7534839e-05 2.1961297e-05 -390.53491 0 1808700 -390.53491 -390.53491 -3.5271795e-08 -5.3561593e-08 -3.0680846e-08 -2.1572947e-08 -390.53491 0 1808725 -390.53491 -390.53491 -4.9195701e-08 -4.7268581e-08 -5.5059936e-08 -4.5258585e-08 -390.53491 0 Loop time of 0.72661 on 1 procs for 660 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533067115 -390.534913448 -390.534913448 Force two-norm initial, final = 0.478017 1.13239e-10 Force max component initial, final = 0.454822 6.54712e-11 Final line search alpha, max atom move = 1 6.54712e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62961 | 0.62961 | 0.62961 | 0.0 | 86.65 Neigh | 0.027874 | 0.027874 | 0.027874 | 0.0 | 3.84 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 2.35 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.09 Other | | 0.05127 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 64 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 : 1808725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808725 -390.58311 -390.58311 -66.387853 -27.968928 75.172374 -246.36701 -390.58311 0 1808800 -390.58386 -390.58386 -5.3579971 5.4514403 -6.221387 -15.304045 -390.58386 0 1808900 -390.58386 -390.58386 0.64536794 1.3409894 0.38986396 0.20525043 -390.58386 0 1809000 -390.58386 -390.58386 0.27402382 -0.027973068 0.25035025 0.59969429 -390.58386 0 1809100 -390.58386 -390.58386 -0.079274364 0.21943511 0.32789397 -0.78515217 -390.58386 0 1809200 -390.58386 -390.58386 0.00058123799 0.0047139768 0.00064628609 -0.0036165489 -390.58386 0 1809300 -390.58386 -390.58386 -0.01150125 -0.01453287 -0.011390518 -0.0085803612 -390.58386 0 1809400 -390.58386 -390.58386 -0.00024290058 -0.0005415372 8.9354321e-05 -0.00027651886 -390.58386 0 1809500 -390.58386 -390.58386 -5.5211365e-07 -4.2978419e-06 -3.8052527e-06 6.4467536e-06 -390.58386 0 1809600 -390.58386 -390.58386 1.312344e-09 4.4202602e-09 2.7935263e-09 -3.2767546e-09 -390.58386 0 1809617 -390.58386 -390.58386 1.3055252e-08 1.2212862e-08 1.5733517e-08 1.1219378e-08 -390.58386 0 Loop time of 0.817355 on 1 procs for 892 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.583110259 -390.583860826 -390.583860826 Force two-norm initial, final = 0.318455 3.35785e-11 Force max component initial, final = 0.292996 1.87067e-11 Final line search alpha, max atom move = 1 1.87067e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70685 | 0.70685 | 0.70685 | 0.0 | 86.48 Neigh | 0.018799 | 0.018799 | 0.018799 | 0.0 | 2.30 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 2.74 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.11 Other | | 0.06819 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 46 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 : 1809617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809617 -390.61662 -390.61662 -33.782797 -13.058504 67.053788 -155.34367 -390.61662 0 1809700 -390.61689 -390.61689 2.3342727 1.716255 3.7521902 1.534373 -390.61689 0 1809800 -390.6169 -390.6169 -0.18712228 -0.18033229 -0.20635385 -0.17468071 -390.6169 0 1809900 -390.6169 -390.6169 0.050614343 0.06703289 0.041298287 0.043511851 -390.6169 0 1810000 -390.6169 -390.6169 0.0012747177 0.00078166431 0.0025931849 0.00044930407 -390.6169 0 1810100 -390.6169 -390.6169 3.5616891e-05 5.8472733e-05 -0.0001521551 0.00020053304 -390.6169 0 1810200 -390.6169 -390.6169 7.8804999e-06 3.4643612e-06 1.4839506e-05 5.3376319e-06 -390.6169 0 1810300 -390.6169 -390.6169 1.3425673e-08 -2.2181907e-09 1.1575223e-07 -7.3257021e-08 -390.6169 0 1810400 -390.6169 -390.6169 -8.9695937e-09 -1.1842772e-08 -2.0840644e-08 5.7746341e-09 -390.6169 0 1810441 -390.6169 -390.6169 1.2757086e-09 -1.4719009e-08 1.0592075e-08 7.9540593e-09 -390.6169 0 Loop time of 0.851622 on 1 procs for 824 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.616624504 -390.616900945 -390.616900945 Force two-norm initial, final = 0.206605 2.36849e-11 Force max component initial, final = 0.184728 1.7502e-11 Final line search alpha, max atom move = 1 1.7502e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74072 | 0.74072 | 0.74072 | 0.0 | 86.98 Neigh | 0.025033 | 0.025033 | 0.025033 | 0.0 | 2.94 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.51 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.10 Other | | 0.06351 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1810441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810441 -390.63337 -390.63337 -52.600197 -50.812638 25.043928 -132.03188 -390.63337 0 1810500 -390.63353 -390.63353 -0.89106258 -0.86408213 -1.6414122 -0.16769341 -390.63353 0 1810600 -390.63354 -390.63354 -0.096098879 -0.091566997 -0.066836901 -0.12989274 -390.63354 0 1810700 -390.63354 -390.63354 -0.019899731 -0.021172507 0.047449718 -0.085976404 -390.63354 0 1810800 -390.63354 -390.63354 0.022012321 0.022151874 0.016284353 0.027600737 -390.63354 0 1810900 -390.63354 -390.63354 -0.00088792847 -0.0010218314 -0.00028604803 -0.0013559059 -390.63354 0 1811000 -390.63354 -390.63354 -1.7210726e-06 -2.2724278e-05 4.7610316e-05 -3.0049256e-05 -390.63354 0 1811100 -390.63354 -390.63354 -6.976094e-07 8.0917835e-07 -3.6134925e-06 7.1148593e-07 -390.63354 0 1811200 -390.63354 -390.63354 -1.0284502e-08 2.391514e-08 -8.4960649e-09 -4.6272583e-08 -390.63354 0 1811300 -390.63354 -390.63354 -1.2888637e-09 1.1023436e-09 -1.5417891e-09 -3.4271457e-09 -390.63354 0 1811362 -390.63354 -390.63354 -3.125515e-09 -3.6034149e-09 -2.9290261e-09 -2.844104e-09 -390.63354 0 Loop time of 1.02437 on 1 procs for 921 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.633371267 -390.633539483 -390.633539483 Force two-norm initial, final = 0.173462 7.91778e-12 Force max component initial, final = 0.156997 4.2845e-12 Final line search alpha, max atom move = 1 4.2845e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87127 | 0.87127 | 0.87127 | 0.0 | 85.05 Neigh | 0.017356 | 0.017356 | 0.017356 | 0.0 | 1.69 Comm | 0.023309 | 0.023309 | 0.023309 | 0.0 | 2.28 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.09 Other | | 0.1113 | | | 10.86 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 1811362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811362 -390.63241 -390.63241 -56.762133 -87.041199 -0.87363633 -82.371564 -390.63241 0 1811400 -390.63245 -390.63245 -0.15940985 -3.7301496 3.5277796 -0.27585958 -390.63245 0 1811500 -390.63246 -390.63246 -0.28103593 -0.23516116 -0.31921858 -0.28872807 -390.63246 0 1811600 -390.63246 -390.63246 -0.12410617 -0.034935649 -0.20000601 -0.13737686 -390.63246 0 1811700 -390.63246 -390.63246 -0.081998346 -0.066062358 -0.105967 -0.073965683 -390.63246 0 1811800 -390.63246 -390.63246 0.030955322 0.0437241 0.071678775 -0.022536908 -390.63246 0 1811900 -390.63246 -390.63246 -0.0025547276 -0.038901488 0.045118629 -0.013881324 -390.63246 0 1812000 -390.63246 -390.63246 0.046771643 -0.0022755616 0.07441076 0.06817973 -390.63246 0 1812100 -390.63246 -390.63246 3.4156993e-05 -4.3869674e-05 0.00033780809 -0.00019146744 -390.63246 0 1812114 -390.63246 -390.63246 0.0017484036 0.0033843123 0.00030090035 0.0015599981 -390.63246 0 Loop time of 1.02224 on 1 procs for 752 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.632414003 -390.6324577 -390.6324577 Force two-norm initial, final = 0.142941 4.46648e-06 Force max component initial, final = 0.103491 4.02388e-06 Final line search alpha, max atom move = 1 4.02388e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90735 | 0.90735 | 0.90735 | 0.0 | 88.76 Neigh | 0.015518 | 0.015518 | 0.015518 | 0.0 | 1.52 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 3.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.08 Other | | 0.06285 | | | 6.15 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1812114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812114 -390.61233 -390.61233 21.103269 -14.133756 12.910287 64.533275 -390.61233 0 1812200 -390.61248 -390.61248 -0.95060429 -1.674008 -1.2602428 0.082437907 -390.61248 0 1812300 -390.61248 -390.61248 -0.045703361 -0.10155304 0.006016615 -0.04157366 -390.61248 0 1812400 -390.61248 -390.61248 -0.056163288 -0.051355482 -0.09303587 -0.024098514 -390.61248 0 1812467 -390.61248 -390.61248 0.0016045408 0.014377601 -0.03316328 0.023599302 -390.61248 0 Loop time of 0.633899 on 1 procs for 353 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.61232929 -390.612478356 -390.612478356 Force two-norm initial, final = 0.0887811 5.20052e-05 Force max component initial, final = 0.0767234 3.94288e-05 Final line search alpha, max atom move = 1 3.94288e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56046 | 0.56046 | 0.56046 | 0.0 | 88.41 Neigh | 0.0081038 | 0.0081038 | 0.0081038 | 0.0 | 1.28 Comm | 0.0090611 | 0.0090611 | 0.0090611 | 0.0 | 1.43 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.06 Other | | 0.05587 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1812467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812467 -390.5765 -390.5765 86.786639 28.689292 17.377708 214.29292 -390.5765 0 1812500 -390.57734 -390.57734 -0.98558851 16.498054 -14.707508 -4.7473111 -390.57734 0 1812600 -390.57739 -390.57739 -5.2523004 8.6350595 -22.974107 -1.4178541 -390.57739 0 1812700 -390.5774 -390.5774 0.015795008 0.066263745 -0.40491733 0.38603861 -390.5774 0 1812800 -390.5774 -390.5774 -0.011651373 -0.01634707 -0.011760881 -0.0068461671 -390.5774 0 1812801 -390.5774 -390.5774 -0.0011413347 -0.016430388 0.055500748 -0.042494364 -390.5774 0 Loop time of 0.446879 on 1 procs for 334 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.576503822 -390.577395561 -390.577395561 Force two-norm initial, final = 0.271217 8.62629e-05 Force max component initial, final = 0.254783 6.60006e-05 Final line search alpha, max atom move = 1 6.60006e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35757 | 0.35757 | 0.35757 | 0.0 | 80.02 Neigh | 0.050361 | 0.050361 | 0.050361 | 0.0 | 11.27 Comm | 0.010268 | 0.010268 | 0.010268 | 0.0 | 2.30 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.08 Other | | 0.02824 | | | 6.32 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 62 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 : 1812801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812801 -390.61589 -390.61589 -176.63018 -59.65615 -88.483252 -381.75113 -390.61589 0 1812900 -390.618 -390.618 1.7292826 -0.085412242 3.2930792 1.9801809 -390.618 0 1813000 -390.61803 -390.61803 0.49350505 1.4316712 -0.23946672 0.28831069 -390.61803 0 1813100 -390.61803 -390.61803 -0.12519221 -0.70295574 0.1752986 0.15208052 -390.61803 0 1813200 -390.61803 -390.61803 -0.15428923 -0.10539992 -0.28420955 -0.073258212 -390.61803 0 1813300 -390.61803 -390.61803 0.049382328 0.038027245 0.054281816 0.055837924 -390.61803 0 1813400 -390.61803 -390.61803 -0.0097638541 -0.013157399 -0.0095787095 -0.0065554542 -390.61803 0 1813403 -390.61803 -390.61803 -0.0043384007 -0.0030736764 -0.010042052 0.0001005265 -390.61803 0 Loop time of 1.03774 on 1 procs for 602 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.615892084 -390.618027435 -390.618027435 Force two-norm initial, final = 0.486483 1.30581e-05 Force max component initial, final = 0.453956 1.19376e-05 Final line search alpha, max atom move = 1 1.19376e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8655 | 0.8655 | 0.8655 | 0.0 | 83.40 Neigh | 0.038879 | 0.038879 | 0.038879 | 0.0 | 3.75 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 2.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Other | | 0.1112 | | | 10.71 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813403 -390.57564 -390.57564 140.50477 57.966445 33.885836 329.66202 -390.57564 0 1813500 -390.57723 -390.57723 13.35617 8.5573792 9.6962456 21.814886 -390.57723 0 1813600 -390.57725 -390.57725 -1.3902623 -1.7482425 -1.4398468 -0.98269761 -390.57725 0 1813700 -390.57725 -390.57725 -0.028645383 -0.074641758 0.02423387 -0.035528261 -390.57725 0 1813800 -390.57725 -390.57725 -0.0016247653 0.0038473917 -0.0025986525 -0.0061230352 -390.57725 0 1813900 -390.57725 -390.57725 -0.029059336 0.018150588 -0.04753697 -0.057791625 -390.57725 0 1813932 -390.57725 -390.57725 -0.0039404096 -0.0062295454 -0.002789955 -0.0028017284 -390.57725 0 Loop time of 0.73715 on 1 procs for 529 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575638838 -390.577248986 -390.577248986 Force two-norm initial, final = 0.414494 1.43027e-05 Force max component initial, final = 0.391903 7.40753e-06 Final line search alpha, max atom move = 1 7.40753e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5783 | 0.5783 | 0.5783 | 0.0 | 78.45 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 4.58 Comm | 0.027316 | 0.027316 | 0.027316 | 0.0 | 3.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.08 Other | | 0.09709 | | | 13.17 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: 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 = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813932 -390.53532 -390.53532 203.58861 125.30341 31.023649 454.43876 -390.53532 0 1814000 -390.53843 -390.53843 30.131776 12.482184 30.808536 47.104606 -390.53843 0 1814100 -390.53853 -390.53853 1.3492629 2.4832287 1.0071972 0.5573628 -390.53853 0 1814200 -390.53853 -390.53853 0.41980821 -0.28761614 0.94924787 0.59779291 -390.53853 0 1814300 -390.53853 -390.53853 1.6120009 1.9071074 1.2025398 1.7263555 -390.53853 0 1814400 -390.53854 -390.53854 0.093802255 0.43372535 -0.068874245 -0.083444344 -390.53854 0 1814500 -390.53854 -390.53854 0.065252634 0.02977661 -0.034178016 0.20015931 -390.53854 0 1814600 -390.53854 -390.53854 0.015093676 0.041428885 0.010620167 -0.0067680232 -390.53854 0 1814700 -390.53854 -390.53854 0.014819787 0.026353265 -0.012341176 0.030447273 -390.53854 0 1814800 -390.53854 -390.53854 5.0636664e-06 0.00011049758 -4.3788009e-05 -5.1518567e-05 -390.53854 0 1814900 -390.53854 -390.53854 -1.265586e-05 -1.7867175e-05 -7.3750355e-06 -1.2725368e-05 -390.53854 0 1815000 -390.53854 -390.53854 2.1403334e-06 9.6895332e-07 3.3951267e-06 2.0569204e-06 -390.53854 0 1815100 -390.53854 -390.53854 -1.9968416e-09 1.4641326e-09 4.9447629e-09 -1.239942e-08 -390.53854 0 1815200 -390.53854 -390.53854 4.6332558e-10 2.2364731e-09 3.7573572e-09 -4.6038535e-09 -390.53854 0 1815203 -390.53854 -390.53854 1.7974638e-09 3.9557275e-09 2.110972e-09 -6.7430826e-10 -390.53854 0 Loop time of 1.83758 on 1 procs for 1271 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535316285 -390.538535196 -390.538535196 Force two-norm initial, final = 0.579396 5.64244e-12 Force max component initial, final = 0.540366 4.7051e-12 Final line search alpha, max atom move = 1 4.7051e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 84.68 Neigh | 0.041239 | 0.041239 | 0.041239 | 0.0 | 2.24 Comm | 0.09769 | 0.09769 | 0.09769 | 0.0 | 5.32 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.07 Other | | 0.141 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 75 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 : 1815203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815203 -390.50814 -390.50814 154.45005 98.090837 17.759079 347.50024 -390.50814 0 1815300 -390.50968 -390.50968 -4.900308 -3.0782348 -7.8236784 -3.7990107 -390.50968 0 1815400 -390.50969 -390.50969 0.45555848 0.57368709 0.374084 0.41890435 -390.50969 0 1815500 -390.50969 -390.50969 -0.13072495 -0.11036089 -0.051605538 -0.2302084 -390.50969 0 1815600 -390.50969 -390.50969 -0.013727229 -0.11488343 0.010815844 0.0628859 -390.50969 0 1815700 -390.50969 -390.50969 -0.089390526 -0.051231991 -0.1367876 -0.080151992 -390.50969 0 1815800 -390.50969 -390.50969 -0.00032363735 0.00095109692 -0.001250421 -0.00067158796 -390.50969 0 1815900 -390.50969 -390.50969 0.00029211029 0.00020742343 0.00036410927 0.00030479816 -390.50969 0 1816000 -390.50969 -390.50969 -8.504032e-08 3.2830865e-07 -6.7767739e-07 9.4247781e-08 -390.50969 0 1816100 -390.50969 -390.50969 -2.5752086e-08 -1.2422818e-08 -1.3069099e-08 -5.176434e-08 -390.50969 0 1816121 -390.50969 -390.50969 1.2574108e-08 1.2448432e-08 1.4555644e-08 1.0718247e-08 -390.50969 0 Loop time of 1.20611 on 1 procs for 918 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508138936 -390.509689566 -390.509689566 Force two-norm initial, final = 0.441878 2.70944e-11 Force max component initial, final = 0.41337 1.73214e-11 Final line search alpha, max atom move = 1 1.73214e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0062 | 1.0062 | 1.0062 | 0.0 | 83.42 Neigh | 0.059611 | 0.059611 | 0.059611 | 0.0 | 4.94 Comm | 0.045186 | 0.045186 | 0.045186 | 0.0 | 3.75 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.08 Other | | 0.09401 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1816121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816121 -390.48316 -390.48316 -32.737826 -118.50869 -2.2111397 22.506349 -390.48316 0 1816200 -390.48318 -390.48318 0.046422801 -0.040577485 0.022201122 0.15764477 -390.48318 0 1816300 -390.48318 -390.48318 0.042179514 0.039507693 0.042211513 0.044819336 -390.48318 0 1816400 -390.48318 -390.48318 -0.00062560729 -0.0011333984 -0.0001602119 -0.00058321154 -390.48318 0 1816500 -390.48318 -390.48318 2.2087551e-06 5.2689161e-06 -7.444535e-06 8.8018844e-06 -390.48318 0 1816600 -390.48318 -390.48318 1.7449152e-07 2.009554e-07 1.5779649e-07 1.6472267e-07 -390.48318 0 1816700 -390.48318 -390.48318 7.6595943e-08 5.6723948e-08 7.7462076e-08 9.5601804e-08 -390.48318 0 1816780 -390.48318 -390.48318 -5.6255462e-09 -5.0010086e-09 -5.3686288e-09 -6.5070012e-09 -390.48318 0 Loop time of 0.980197 on 1 procs for 659 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483159653 -390.483183536 -390.483183536 Force two-norm initial, final = 0.144178 1.18437e-11 Force max component initial, final = 0.141009 7.74157e-12 Final line search alpha, max atom move = 1 7.74157e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89123 | 0.89123 | 0.89123 | 0.0 | 90.92 Neigh | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.21 Comm | 0.016405 | 0.016405 | 0.016405 | 0.0 | 1.67 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.07 Other | | 0.06971 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1816780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816780 -390.45593 -390.45593 -97.529722 -212.01691 -7.7777882 -72.794471 -390.45593 0 1816800 -390.45615 -390.45615 3.4279306 0.071413499 0.22916189 9.9832164 -390.45615 0 1816900 -390.45615 -390.45615 1.2208609 0.13490644 2.7322858 0.79539041 -390.45615 0 1817000 -390.45616 -390.45616 0.69342757 1.7150819 -0.1853849 0.55058567 -390.45616 0 1817100 -390.45616 -390.45616 0.64422385 0.050834195 1.2921863 0.58965105 -390.45616 0 1817200 -390.45616 -390.45616 0.26249733 0.2994946 0.33414649 0.15385092 -390.45616 0 1817300 -390.45616 -390.45616 0.10619578 0.042345241 0.17316027 0.10308182 -390.45616 0 1817400 -390.45616 -390.45616 0.028021153 0.019843352 0.047564986 0.016655121 -390.45616 0 1817500 -390.45616 -390.45616 0.02632067 0.027070132 0.0079266015 0.043965277 -390.45616 0 1817539 -390.45616 -390.45616 -0.028855368 -0.043401372 0.011195211 -0.054359943 -390.45616 0 Loop time of 0.938966 on 1 procs for 759 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.45593066 -390.456155702 -390.456155702 Force two-norm initial, final = 0.271085 8.6306e-05 Force max component initial, final = 0.252259 6.46679e-05 Final line search alpha, max atom move = 1 6.46679e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83761 | 0.83761 | 0.83761 | 0.0 | 89.21 Neigh | 0.0084257 | 0.0084257 | 0.0084257 | 0.0 | 0.90 Comm | 0.021278 | 0.021278 | 0.021278 | 0.0 | 2.27 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.09 Other | | 0.07063 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1817539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817539 -390.42981 -390.42981 -77.645819 -189.37327 4.7090496 -48.273238 -390.42981 0 1817600 -390.42997 -390.42997 -0.21876545 0.23688791 0.84837148 -1.7415558 -390.42997 0 1817700 -390.42997 -390.42997 0.10697018 0.046209632 0.19795109 0.076749826 -390.42997 0 1817800 -390.42997 -390.42997 0.03687734 0.070941278 0.00016790996 0.039522833 -390.42997 0 1817900 -390.42997 -390.42997 -0.0013792755 -0.0091142246 0.01028785 -0.0053114515 -390.42997 0 1818000 -390.42997 -390.42997 0.0084219237 0.030239567 -7.1964249e-05 -0.0049018314 -390.42997 0 1818100 -390.42997 -390.42997 0.003787552 0.0049339045 0.00055828817 0.0058704634 -390.42997 0 1818200 -390.42997 -390.42997 0.01260618 0.0076248948 0.016168552 0.014025093 -390.42997 0 1818300 -390.42997 -390.42997 0.0006460766 0.0074811493 -0.011911805 0.0063688856 -390.42997 0 1818400 -390.42997 -390.42997 0.00060893332 0.00076841091 0.00046140705 0.00059698201 -390.42997 0 1818500 -390.42997 -390.42997 2.4963256e-06 7.5365607e-06 3.9466286e-06 -3.9942124e-06 -390.42997 0 1818600 -390.42997 -390.42997 7.5402946e-08 2.3556631e-07 -1.5683222e-07 1.4747475e-07 -390.42997 0 1818700 -390.42997 -390.42997 -9.6614e-10 -3.0298828e-09 2.6126424e-10 -1.2980141e-10 -390.42997 0 1818753 -390.42997 -390.42997 -1.8382323e-09 -2.150496e-09 -1.7223224e-09 -1.6418786e-09 -390.42997 0 Loop time of 2.11348 on 1 procs for 1214 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429810974 -390.429967424 -390.429967424 Force two-norm initial, final = 0.236109 4.2998e-12 Force max component initial, final = 0.225287 2.55865e-12 Final line search alpha, max atom move = 1 2.55865e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7841 | 1.7841 | 1.7841 | 0.0 | 84.42 Neigh | 0.0074682 | 0.0074682 | 0.0074682 | 0.0 | 0.35 Comm | 0.050552 | 0.050552 | 0.050552 | 0.0 | 2.39 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.06 Other | | 0.2698 | | | 12.77 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1818753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818753 -390.40623 -390.40623 -7.5591388 -81.023897 16.886454 41.460027 -390.40623 0 1818800 -390.40626 -390.40626 -0.42178454 0.74931329 -1.2754806 -0.73918628 -390.40626 0 1818900 -390.40626 -390.40626 0.0099154141 0.0084736406 -0.004346472 0.025619074 -390.40626 0 1819000 -390.40626 -390.40626 -0.045867322 -0.063948401 -0.030604624 -0.04304894 -390.40626 0 1819025 -390.40626 -390.40626 0.016628125 0.0040561095 0.031313128 0.014515137 -390.40626 0 Loop time of 0.376116 on 1 procs for 272 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406233803 -390.406255761 -390.406255761 Force two-norm initial, final = 0.11093 4.44593e-05 Force max component initial, final = 0.0963792 3.72455e-05 Final line search alpha, max atom move = 1 3.72455e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34064 | 0.34064 | 0.34064 | 0.0 | 90.57 Neigh | 0.0018358 | 0.0018358 | 0.0018358 | 0.0 | 0.49 Comm | 0.007735 | 0.007735 | 0.007735 | 0.0 | 2.06 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.09 Other | | 0.0255 | | | 6.78 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1819025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819025 -390.38684 -390.38684 78.96249 65.333025 16.366405 155.18804 -390.38684 0 1819100 -390.387 -390.387 -6.2258087 -10.583764 2.7744924 -10.868154 -390.387 0 1819200 -390.387 -390.387 -1.4948575 -2.8361127 -0.96268885 -0.68577099 -390.387 0 1819300 -390.387 -390.387 0.18931106 -0.11774934 0.40199121 0.28369132 -390.387 0 1819400 -390.387 -390.387 0.022297391 0.090639278 0.07811137 -0.10185847 -390.387 0 1819500 -390.387 -390.387 0.0019904695 -0.045741789 -0.038859038 0.090572235 -390.387 0 1819600 -390.387 -390.387 0.0006367145 0.0015582098 0.00048765043 -0.00013571674 -390.387 0 1819700 -390.387 -390.387 2.5480806e-05 -1.9720823e-05 3.7615447e-05 5.8547795e-05 -390.387 0 1819800 -390.387 -390.387 -3.4602026e-06 -3.3472107e-06 -3.3387217e-06 -3.6946753e-06 -390.387 0 1819900 -390.387 -390.387 3.7262856e-09 2.5098307e-09 4.4568349e-09 4.2121913e-09 -390.387 0 1819934 -390.387 -390.387 2.1524105e-09 7.1223964e-10 1.8985098e-09 3.846482e-09 -390.387 0 Loop time of 1.40178 on 1 procs for 909 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.38684428 -390.387002592 -390.387002592 Force two-norm initial, final = 0.203084 7.53731e-12 Force max component initial, final = 0.184596 4.57535e-12 Final line search alpha, max atom move = 1 4.57535e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 86.60 Neigh | 0.027689 | 0.027689 | 0.027689 | 0.0 | 1.98 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 1.79 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.07 Other | | 0.1338 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1819934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819934 -390.37387 -390.37387 164.26187 203.04841 28.229104 261.50809 -390.37387 0 1820000 -390.37449 -390.37449 11.976004 -6.5611225 16.735005 25.75413 -390.37449 0 1820100 -390.37451 -390.37451 -1.7168461 0.4646762 -2.7722154 -2.8429991 -390.37451 0 1820200 -390.37451 -390.37451 -0.95582625 -1.8329842 -0.16052366 -0.87397094 -390.37451 0 1820300 -390.37451 -390.37451 -1.8537282 -1.828098 -1.4731098 -2.2599767 -390.37451 0 1820400 -390.37451 -390.37451 0.10954922 0.081648739 0.22532713 0.021671793 -390.37451 0 1820500 -390.37451 -390.37451 0.014360992 -0.0060762169 0.035124849 0.014034345 -390.37451 0 1820600 -390.37451 -390.37451 0.0014216168 0.001073705 0.0029027316 0.00028841385 -390.37451 0 1820700 -390.37451 -390.37451 3.649978e-05 -8.5057628e-05 -7.1145484e-05 0.00026570245 -390.37451 0 1820800 -390.37451 -390.37451 -7.2502007e-08 -1.3952374e-07 -1.0002906e-08 -6.7979376e-08 -390.37451 0 1820900 -390.37451 -390.37451 6.5162267e-08 1.0690036e-07 5.0301449e-08 3.8284991e-08 -390.37451 0 1820949 -390.37451 -390.37451 8.5013684e-09 1.0641842e-09 -2.4250897e-09 2.6865011e-08 -390.37451 0 Loop time of 1.6038 on 1 procs for 1015 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.373867305 -390.374509767 -390.374509767 Force two-norm initial, final = 0.399616 3.2321e-11 Force max component initial, final = 0.3111 3.19616e-11 Final line search alpha, max atom move = 1 3.19616e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4318 | 1.4318 | 1.4318 | 0.0 | 89.28 Neigh | 0.024617 | 0.024617 | 0.024617 | 0.0 | 1.53 Comm | 0.054358 | 0.054358 | 0.054358 | 0.0 | 3.39 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.07 Other | | 0.0917 | | | 5.72 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 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 : 1820949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820949 -390.36942 -390.36942 198.94756 256.37757 44.376643 296.08848 -390.36942 0 1821000 -390.37037 -390.37037 0.98173647 -5.5101228 12.830934 -4.3756016 -390.37037 0 1821100 -390.37043 -390.37043 -0.29973274 0.10463129 -0.80029221 -0.20353729 -390.37043 0 1821200 -390.37043 -390.37043 0.010817844 0.49096605 0.30787132 -0.76638384 -390.37043 0 1821300 -390.37043 -390.37043 -0.0049662638 0.0016844619 -0.017426965 0.00084371146 -390.37043 0 1821400 -390.37043 -390.37043 0.0023153409 0.0022918262 0.0021967321 0.0024574645 -390.37043 0 1821500 -390.37043 -390.37043 3.9135606e-06 7.9576331e-06 1.1557424e-05 -7.7743753e-06 -390.37043 0 1821600 -390.37043 -390.37043 -5.51086e-07 -4.4663883e-07 -6.2373386e-07 -5.828853e-07 -390.37043 0 1821700 -390.37043 -390.37043 2.5228681e-08 2.0693208e-08 6.2169296e-08 -7.1764611e-09 -390.37043 0 1821760 -390.37043 -390.37043 2.1287537e-09 4.4224393e-10 3.3050805e-09 2.6389368e-09 -390.37043 0 Loop time of 1.08655 on 1 procs for 811 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.369419311 -390.370433696 -390.370433696 Force two-norm initial, final = 0.474166 5.99467e-12 Force max component initial, final = 0.352331 3.93492e-12 Final line search alpha, max atom move = 1 3.93492e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86792 | 0.86792 | 0.86792 | 0.0 | 79.88 Neigh | 0.026265 | 0.026265 | 0.026265 | 0.0 | 2.42 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 2.10 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.08 Other | | 0.1686 | | | 15.51 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1821760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821760 -390.37291 -390.37291 146.94298 181.99083 42.522931 216.31518 -390.37291 0 1821800 -390.37346 -390.37346 9.7277706 4.107073 12.846207 12.230032 -390.37346 0 1821900 -390.37354 -390.37354 -0.6955848 -1.5303005 -0.52083248 -0.035621434 -390.37354 0 1822000 -390.37354 -390.37354 -0.76400282 -1.6790706 -0.45468786 -0.15824995 -390.37354 0 1822100 -390.37354 -390.37354 -0.11714737 -0.12450593 -0.095221917 -0.13171426 -390.37354 0 1822200 -390.37354 -390.37354 0.013076671 0.015274912 0.01306751 0.01088759 -390.37354 0 1822300 -390.37354 -390.37354 0.0017645994 -0.00079543184 0.0027987065 0.0032905236 -390.37354 0 1822400 -390.37354 -390.37354 0.00024147034 1.4974871e-05 0.00033127392 0.00037816222 -390.37354 0 1822459 -390.37354 -390.37354 -4.6679609e-05 -8.0321032e-05 1.5400469e-05 -7.5118264e-05 -390.37354 0 Loop time of 0.952601 on 1 procs for 699 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.372907473 -390.373537774 -390.373537774 Force two-norm initial, final = 0.343586 1.32886e-07 Force max component initial, final = 0.257497 9.56261e-08 Final line search alpha, max atom move = 1 9.56261e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78608 | 0.78608 | 0.78608 | 0.0 | 82.52 Neigh | 0.062941 | 0.062941 | 0.062941 | 0.0 | 6.61 Comm | 0.034795 | 0.034795 | 0.034795 | 0.0 | 3.65 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.06796 | | | 7.13 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: 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 = 52 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 : 1822459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822459 -390.38143 -390.38143 24.921127 18.444736 30.035397 26.283248 -390.38143 0 1822500 -390.38145 -390.38145 -0.010591318 -0.076518694 0.011698743 0.033045998 -390.38145 0 1822600 -390.38145 -390.38145 -0.025168538 -0.026601304 -0.01905327 -0.029851038 -390.38145 0 1822700 -390.38145 -390.38145 -0.001212893 -0.0059101815 -0.0029476676 0.0052191701 -390.38145 0 1822783 -390.38145 -390.38145 0.0010488149 0.001600501 0.00032132507 0.0012246186 -390.38145 0 Loop time of 0.300295 on 1 procs for 324 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.381430111 -390.381448551 -390.381448551 Force two-norm initial, final = 0.0543419 3.74337e-06 Force max component initial, final = 0.0357644 1.90582e-06 Final line search alpha, max atom move = 1 1.90582e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26299 | 0.26299 | 0.26299 | 0.0 | 87.58 Neigh | 0.0036781 | 0.0036781 | 0.0036781 | 0.0 | 1.22 Comm | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 2.79 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.10 Other | | 0.02489 | | | 8.29 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: 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 = 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 : 1822783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822783 -390.39603 -390.39603 -140.1832 -162.24364 13.076794 -271.38276 -390.39603 0 1822800 -390.39839 -390.39839 53.684674 43.310021 67.544985 50.199018 -390.39839 0 1822900 -390.39952 -390.39952 -0.039723518 -7.404895 5.408559 1.8771654 -390.39952 0 1823000 -390.39956 -390.39956 -2.2107799 -0.50369449 -0.7219804 -5.4066647 -390.39956 0 1823100 -390.39956 -390.39956 0.02616483 -0.041480865 0.14951931 -0.029543959 -390.39956 0 1823200 -390.39956 -390.39956 0.09678964 0.048742186 -0.028039845 0.26966658 -390.39956 0 1823300 -390.39956 -390.39956 -0.0017235265 -0.023151942 -0.067143945 0.085125307 -390.39956 0 1823400 -390.39956 -390.39956 -0.059658082 -0.045434982 -0.057668797 -0.075870467 -390.39956 0 1823500 -390.39956 -390.39956 0.0020250865 0.0018845446 0.0024642881 0.0017264268 -390.39956 0 1823536 -390.39956 -390.39956 0.00035498363 0.0009825382 -0.003266692 0.0033491047 -390.39956 0 Loop time of 1.47916 on 1 procs for 753 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.396025698 -390.399564105 -390.399564105 Force two-norm initial, final = 0.391389 5.71878e-06 Force max component initial, final = 0.323152 3.98828e-06 Final line search alpha, max atom move = 1 3.98828e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 85.98 Neigh | 0.031039 | 0.031039 | 0.031039 | 0.0 | 2.10 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 1.46 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.1537 | | | 10.39 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: 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 = 73 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 : 1823536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823536 -390.42749 -390.42749 -154.10722 -126.76857 -10.318289 -325.2348 -390.42749 0 1823600 -390.43019 -390.43019 -36.775054 -7.7687923 -32.167161 -70.389207 -390.43019 0 1823700 -390.43028 -390.43028 -0.76162789 -0.20950732 -0.86006433 -1.215312 -390.43028 0 1823800 -390.43029 -390.43029 -3.2448555 -4.9712328 -3.8316375 -0.93169619 -390.43029 0 1823900 -390.43029 -390.43029 -1.1064066 -0.93041236 -1.2865637 -1.1022438 -390.43029 0 1824000 -390.43029 -390.43029 -0.57448444 -0.45921509 -0.97823063 -0.28600759 -390.43029 0 1824100 -390.43029 -390.43029 -0.19983148 -0.31185632 -0.15129891 -0.13633921 -390.43029 0 1824200 -390.43029 -390.43029 -0.25592548 -0.27800262 -0.46757658 -0.022197238 -390.43029 0 1824300 -390.43029 -390.43029 0.0045203619 -0.096248879 0.082659881 0.027150084 -390.43029 0 1824400 -390.43029 -390.43029 0.039112298 0.02593693 0.11422508 -0.022825122 -390.43029 0 1824500 -390.43029 -390.43029 0.010348351 0.085974755 -0.019227874 -0.035701828 -390.43029 0 1824600 -390.43029 -390.43029 -0.011901043 0.012216421 -0.046589308 -0.0013302431 -390.43029 0 1824700 -390.43029 -390.43029 0.0025713119 0.00018980948 0.0058784277 0.0016456984 -390.43029 0 1824800 -390.43029 -390.43029 -0.00037371734 -0.00084683591 -0.00075618754 0.00048187143 -390.43029 0 1824900 -390.43029 -390.43029 4.9085465e-06 1.8026296e-05 -2.2551662e-06 -1.0454897e-06 -390.43029 0 1825000 -390.43029 -390.43029 -1.0735079e-08 8.9865734e-08 -5.3025473e-08 -6.9045497e-08 -390.43029 0 1825100 -390.43029 -390.43029 2.5879501e-08 4.7883199e-08 1.1686561e-09 2.8586647e-08 -390.43029 0 1825200 -390.43029 -390.43029 2.3810268e-09 3.008629e-09 2.4611291e-09 1.6733223e-09 -390.43029 0 1825226 -390.43029 -390.43029 -1.0908982e-09 -2.8296354e-09 2.526166e-10 -6.956759e-10 -390.43029 0 Loop time of 2.2851 on 1 procs for 1690 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427486498 -390.430291017 -390.430291017 Force two-norm initial, final = 0.431578 3.59765e-12 Force max component initial, final = 0.387027 3.3659e-12 Final line search alpha, max atom move = 1 3.3659e-12 Iterations, force evaluations = 1690 3380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 86.13 Neigh | 0.079304 | 0.079304 | 0.079304 | 0.0 | 3.47 Comm | 0.043284 | 0.043284 | 0.043284 | 0.0 | 1.89 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.08 Other | | 0.1923 | | | 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: 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 = 76 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 : 1825226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825226 -390.45936 -390.45936 -92.100228 -44.978136 -27.481271 -203.84128 -390.45936 0 1825300 -390.46018 -390.46018 0.56777849 -1.9308454 1.0806325 2.5535484 -390.46018 0 1825400 -390.46021 -390.46021 -0.55325397 -0.8859837 -0.50128088 -0.27249735 -390.46021 0 1825500 -390.46021 -390.46021 -0.14659016 -0.15533972 0.056246586 -0.34067736 -390.46021 0 1825600 -390.46021 -390.46021 -0.019166923 -0.16985827 0.16017445 -0.047816952 -390.46021 0 1825700 -390.46021 -390.46021 0.17570091 0.15937484 0.24164925 0.12607864 -390.46021 0 1825765 -390.46021 -390.46021 -0.016519704 -0.012843486 -0.014031234 -0.022684392 -390.46021 0 Loop time of 0.607211 on 1 procs for 539 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459358488 -390.460206291 -390.460206291 Force two-norm initial, final = 0.260465 3.66345e-05 Force max component initial, final = 0.24246 2.69838e-05 Final line search alpha, max atom move = 1 2.69838e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49581 | 0.49581 | 0.49581 | 0.0 | 81.65 Neigh | 0.040983 | 0.040983 | 0.040983 | 0.0 | 6.75 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 2.46 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.09 Other | | 0.05487 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1825765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825765 -390.47967 -390.47967 -28.814803 12.216303 -25.00471 -73.656003 -390.47967 0 1825800 -390.47976 -390.47976 3.4435081 2.8832634 3.9619205 3.4853404 -390.47976 0 1825900 -390.47977 -390.47977 -0.29377141 0.11666454 -0.50792711 -0.49005165 -390.47977 0 1826000 -390.47977 -390.47977 -0.15702966 -0.058549325 -0.24523211 -0.16730755 -390.47977 0 1826100 -390.47977 -390.47977 -0.049566988 -0.038569103 -0.0020217359 -0.10811013 -390.47977 0 1826200 -390.47977 -390.47977 -0.021532978 -0.061747366 -0.011117001 0.0082654328 -390.47977 0 1826300 -390.47977 -390.47977 -0.014167419 0.0022910488 -0.021483688 -0.023309617 -390.47977 0 1826400 -390.47977 -390.47977 -0.00499659 -0.0051491196 -0.0056941153 -0.0041465352 -390.47977 0 1826500 -390.47977 -390.47977 0.00011330201 -0.00031997066 0.00047007288 0.00018980382 -390.47977 0 1826600 -390.47977 -390.47977 0.00016434542 0.00014506369 0.00016618284 0.00018178975 -390.47977 0 1826700 -390.47977 -390.47977 2.6754839e-07 2.8665198e-06 -2.6996668e-06 6.3579214e-07 -390.47977 0 1826800 -390.47977 -390.47977 2.3473589e-07 6.825997e-08 2.6834253e-07 3.6760517e-07 -390.47977 0 1826900 -390.47977 -390.47977 -1.2755619e-09 -3.284662e-09 2.5451702e-09 -3.087194e-09 -390.47977 0 1826914 -390.47977 -390.47977 2.0165058e-09 -6.9376301e-10 2.5800256e-09 4.163255e-09 -390.47977 0 Loop time of 1.29799 on 1 procs for 1149 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479667188 -390.479771222 -390.479771222 Force two-norm initial, final = 0.0970054 6.01595e-12 Force max component initial, final = 0.0875914 4.95108e-12 Final line search alpha, max atom move = 1 4.95108e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1696 | 1.1696 | 1.1696 | 0.0 | 90.11 Neigh | 0.0047848 | 0.0047848 | 0.0047848 | 0.0 | 0.37 Comm | 0.028826 | 0.028826 | 0.028826 | 0.0 | 2.22 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.10 Other | | 0.09327 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1826914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826914 -390.48491 -390.48491 44.63047 80.7665 -10.041807 63.166715 -390.48491 0 1827000 -390.48499 -390.48499 -1.4052118 -2.7843395 -3.5399247 2.1086287 -390.48499 0 1827100 -390.48499 -390.48499 -0.218931 -0.34041278 -0.37951879 0.063138555 -390.48499 0 1827200 -390.48499 -390.48499 -0.07206961 -0.1471608 -0.18394174 0.11489371 -390.48499 0 1827300 -390.48499 -390.48499 0.036017472 -0.044224609 -0.082567161 0.23484418 -390.48499 0 1827400 -390.48499 -390.48499 -0.018328806 -0.023143276 -0.025214024 -0.0066291172 -390.48499 0 1827462 -390.48499 -390.48499 0.00040324584 0.0016456692 0.0035307642 -0.0039666959 -390.48499 0 Loop time of 0.980369 on 1 procs for 548 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484907539 -390.484990768 -390.484990768 Force two-norm initial, final = 0.12466 7.79684e-06 Force max component initial, final = 0.0960404 4.71694e-06 Final line search alpha, max atom move = 1 4.71694e-06 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86633 | 0.86633 | 0.86633 | 0.0 | 88.37 Neigh | 0.008395 | 0.008395 | 0.008395 | 0.0 | 0.86 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 1.39 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.09132 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1827462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827462 -390.4757 -390.4757 65.860066 58.272659 -13.935418 153.24296 -390.4757 0 1827500 -390.47613 -390.47613 -2.4986504 -7.009867 3.1797211 -3.6658054 -390.47613 0 1827600 -390.47616 -390.47616 0.56567926 -0.65716657 0.72011732 1.634087 -390.47616 0 1827700 -390.47616 -390.47616 0.13780449 0.21886264 0.1451262 0.049424639 -390.47616 0 1827800 -390.47616 -390.47616 0.026702032 0.061832325 -0.10701751 0.12529128 -390.47616 0 1827900 -390.47616 -390.47616 -0.0038087546 -0.0035112052 0.0011887337 -0.0091037922 -390.47616 0 1828000 -390.47616 -390.47616 -0.0022314307 -0.0019550447 -0.0019827616 -0.0027564859 -390.47616 0 1828100 -390.47616 -390.47616 -9.4494801e-05 -0.00010157705 -0.00010116303 -8.0744314e-05 -390.47616 0 1828134 -390.47616 -390.47616 -3.4185558e-05 -6.382924e-06 -1.9935072e-05 -7.6238677e-05 -390.47616 0 Loop time of 0.681779 on 1 procs for 672 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475701729 -390.4761616 -390.4761616 Force two-norm initial, final = 0.203738 1.00972e-07 Force max component initial, final = 0.182239 9.06606e-08 Final line search alpha, max atom move = 1 9.06606e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59631 | 0.59631 | 0.59631 | 0.0 | 87.46 Neigh | 0.015221 | 0.015221 | 0.015221 | 0.0 | 2.23 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 2.60 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.0517 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 38 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 : 1828134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828134 -390.45449 -390.45449 57.768173 33.808599 -45.066063 184.56198 -390.45449 0 1828200 -390.45509 -390.45509 -2.0614846 6.1912646 0.35684298 -12.732561 -390.45509 0 1828300 -390.45512 -390.45512 0.47022548 1.0940047 -0.058440003 0.37511174 -390.45512 0 1828400 -390.45512 -390.45512 0.044555657 0.014079333 0.0709432 0.048644439 -390.45512 0 1828500 -390.45512 -390.45512 0.021266809 0.016556497 0.026368844 0.020875087 -390.45512 0 1828583 -390.45512 -390.45512 -0.00016408238 -0.0010336799 0.00070083529 -0.00015940253 -390.45512 0 Loop time of 0.427983 on 1 procs for 449 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454490489 -390.455122797 -390.455122797 Force two-norm initial, final = 0.240717 1.53002e-06 Force max component initial, final = 0.219517 1.22962e-06 Final line search alpha, max atom move = 1 1.22962e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36307 | 0.36307 | 0.36307 | 0.0 | 84.83 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 4.63 Comm | 0.011638 | 0.011638 | 0.011638 | 0.0 | 2.72 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.10 Other | | 0.03296 | | | 7.70 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 1828583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828583 -390.42149 -390.42149 66.758357 33.633842 -65.25305 231.89428 -390.42149 0 1828600 -390.42239 -390.42239 -12.862499 -6.4090336 -15.714096 -16.464366 -390.42239 0 1828700 -390.4225 -390.4225 1.2091687 1.7495977 0.9899885 0.88791987 -390.4225 0 1828800 -390.4225 -390.4225 -0.17760861 -0.16691704 -0.22097553 -0.14493327 -390.4225 0 1828900 -390.4225 -390.4225 -0.15969519 0.005063911 -0.21110533 -0.27304416 -390.4225 0 1829000 -390.4225 -390.4225 -0.43452119 -0.26339095 -0.64431701 -0.3958556 -390.4225 0 1829100 -390.4225 -390.4225 -0.13397259 -0.19783358 -0.071718221 -0.13236596 -390.4225 0 1829200 -390.4225 -390.4225 -0.027945442 -0.011179225 -0.045197145 -0.027459955 -390.4225 0 1829300 -390.4225 -390.4225 -0.010622768 0.014262081 -0.022521842 -0.023608542 -390.4225 0 1829400 -390.4225 -390.4225 -0.00024287186 -0.00026037246 -0.00029011849 -0.00017812463 -390.4225 0 1829500 -390.4225 -390.4225 -4.0316691e-06 -2.8440906e-06 -2.7763368e-06 -6.4745799e-06 -390.4225 0 1829600 -390.4225 -390.4225 -2.1833696e-06 -2.6998756e-06 -9.3458335e-07 -2.9156498e-06 -390.4225 0 1829700 -390.4225 -390.4225 2.6094689e-09 4.5459003e-09 -4.9006481e-09 8.1831546e-09 -390.4225 0 1829750 -390.4225 -390.4225 9.3585509e-10 7.5237285e-10 -6.4545384e-11 2.1197378e-09 -390.4225 0 Loop time of 1.95274 on 1 procs for 1167 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421491573 -390.422503188 -390.422503188 Force two-norm initial, final = 0.304895 3.54246e-12 Force max component initial, final = 0.275849 2.52123e-12 Final line search alpha, max atom move = 1 2.52123e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7169 | 1.7169 | 1.7169 | 0.0 | 87.92 Neigh | 0.015627 | 0.015627 | 0.015627 | 0.0 | 0.80 Comm | 0.058024 | 0.058024 | 0.058024 | 0.0 | 2.97 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.06 Other | | 0.1607 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 40 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 : 1829750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829750 -390.37895 -390.37895 93.050092 4.4026956 -52.770967 327.51855 -390.37895 0 1829800 -390.38096 -390.38096 -5.9822673 -5.9462212 -6.6068118 -5.3937687 -390.38096 0 1829900 -390.38103 -390.38103 -7.4145647 -7.7108472 -5.4753384 -9.0575086 -390.38103 0 1830000 -390.38103 -390.38103 -0.53785972 -0.13488315 -1.2104409 -0.26825513 -390.38103 0 1830100 -390.38103 -390.38103 -0.24787615 -0.43260367 -0.003601423 -0.30742337 -390.38103 0 1830200 -390.38103 -390.38103 0.056410362 0.10958407 -0.02873519 0.08838221 -390.38103 0 1830300 -390.38103 -390.38103 0.038440356 0.00053736596 0.05587476 0.05890894 -390.38103 0 1830400 -390.38103 -390.38103 0.11057982 0.017052406 0.20205735 0.11262971 -390.38103 0 1830500 -390.38103 -390.38103 -0.021920416 -0.0019239204 -0.045878837 -0.017958489 -390.38103 0 1830600 -390.38103 -390.38103 -0.012527851 -0.031532393 -0.0017193346 -0.0043318243 -390.38103 0 1830700 -390.38103 -390.38103 -0.0033940877 0.0034849105 -0.0070174552 -0.0066497185 -390.38103 0 1830800 -390.38103 -390.38103 -0.0012128678 -0.0030382156 0.00044523601 -0.0010456238 -390.38103 0 1830900 -390.38103 -390.38103 -6.8467376e-06 -7.4859338e-06 -7.4872971e-06 -5.566982e-06 -390.38103 0 1831000 -390.38103 -390.38103 1.7322248e-08 2.855738e-08 -7.4308484e-09 3.0840213e-08 -390.38103 0 1831071 -390.38103 -390.38103 3.3088789e-10 5.9352259e-10 2.0123943e-10 1.9790166e-10 -390.38103 0 Loop time of 1.90436 on 1 procs for 1321 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.378950016 -390.381028147 -390.381028147 Force two-norm initial, final = 0.418161 1.37098e-12 Force max component initial, final = 0.389656 7.06339e-13 Final line search alpha, max atom move = 1 7.06339e-13 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6296 | 1.6296 | 1.6296 | 0.0 | 85.57 Neigh | 0.038924 | 0.038924 | 0.038924 | 0.0 | 2.04 Comm | 0.085505 | 0.085505 | 0.085505 | 0.0 | 4.49 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.08 Other | | 0.1485 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 72 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 : 1831071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831071 -390.33265 -390.33265 146.55318 -12.897999 -10.994579 463.55212 -390.33265 0 1831100 -390.33675 -390.33675 -141.1113 -141.51643 -182.31631 -99.501164 -390.33675 0 1831200 -390.33703 -390.33703 12.203256 10.086742 18.003011 8.5200153 -390.33703 0 1831300 -390.33704 -390.33704 1.7313402 1.0372922 2.4233181 1.7334104 -390.33704 0 1831400 -390.33704 -390.33704 0.45464021 1.0040822 0.41231606 -0.052477622 -390.33704 0 1831500 -390.33704 -390.33704 0.04211179 0.049633174 -0.025250996 0.10195319 -390.33704 0 1831600 -390.33704 -390.33704 0.024389269 0.034359803 0.031417528 0.0073904752 -390.33704 0 1831700 -390.33704 -390.33704 0.10613723 0.10027279 0.11893113 0.099207786 -390.33704 0 1831800 -390.33704 -390.33704 0.00093294489 -0.00078769066 -0.0021119293 0.0056984546 -390.33704 0 1831900 -390.33704 -390.33704 0.0011416455 0.0011690604 0.0011724672 0.0010834089 -390.33704 0 1832000 -390.33704 -390.33704 -2.636582e-05 2.3445527e-06 -5.3024314e-05 -2.8417699e-05 -390.33704 0 1832100 -390.33704 -390.33704 2.4583735e-07 3.0838487e-07 2.2198122e-07 2.0714596e-07 -390.33704 0 1832200 -390.33704 -390.33704 2.666386e-09 -6.0265987e-09 8.6373416e-09 5.3884152e-09 -390.33704 0 1832227 -390.33704 -390.33704 2.0329416e-09 1.0352953e-08 3.8814262e-09 -8.1355542e-09 -390.33704 0 Loop time of 1.72675 on 1 procs for 1156 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.332646779 -390.337041146 -390.337041146 Force two-norm initial, final = 0.584842 1.64815e-11 Force max component initial, final = 0.551617 1.23265e-11 Final line search alpha, max atom move = 1 1.23265e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5293 | 1.5293 | 1.5293 | 0.0 | 88.56 Neigh | 0.040578 | 0.040578 | 0.040578 | 0.0 | 2.35 Comm | 0.049283 | 0.049283 | 0.049283 | 0.0 | 2.85 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.07 Other | | 0.106 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832227 -390.29185 -390.29185 213.80671 29.188482 40.839278 571.39238 -390.29185 0 1832300 -390.2986 -390.2986 -14.717184 -22.614618 -6.2717911 -15.265145 -390.2986 0 1832400 -390.29877 -390.29877 4.8939853 8.9156389 8.0177232 -2.2514061 -390.29877 0 1832500 -390.29878 -390.29878 0.97715931 -0.062176392 1.0044695 1.9891848 -390.29878 0 1832600 -390.29878 -390.29878 -0.15481656 -0.25127399 -0.14583485 -0.067340845 -390.29878 0 1832700 -390.29878 -390.29878 -0.0037847525 0.013619103 -0.0096777204 -0.01529564 -390.29878 0 1832800 -390.29878 -390.29878 -0.01173199 0.017079895 -0.023829779 -0.028446084 -390.29878 0 1832900 -390.29878 -390.29878 0.0051724337 0.0070614754 0.0055461745 0.0029096512 -390.29878 0 1833000 -390.29878 -390.29878 -0.00044645231 -0.0003928139 -0.0006843248 -0.00026221823 -390.29878 0 1833100 -390.29878 -390.29878 -8.2145594e-05 -0.00015248361 7.6323442e-05 -0.00017027662 -390.29878 0 1833200 -390.29878 -390.29878 -2.1841215e-07 -1.0561922e-07 -7.676517e-07 2.1803446e-07 -390.29878 0 1833244 -390.29878 -390.29878 -3.9205755e-07 -6.0257139e-07 -9.936884e-09 -5.6366438e-07 -390.29878 0 Loop time of 1.73163 on 1 procs for 1017 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.291852573 -390.298783874 -390.298783874 Force two-norm initial, final = 0.722712 9.95521e-10 Force max component initial, final = 0.680196 7.17814e-10 Final line search alpha, max atom move = 1 7.17814e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4668 | 1.4668 | 1.4668 | 0.0 | 84.71 Neigh | 0.079856 | 0.079856 | 0.079856 | 0.0 | 4.61 Comm | 0.06006 | 0.06006 | 0.06006 | 0.0 | 3.47 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.07 Other | | 0.1236 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 104 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 : 1833244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833244 -390.26135 -390.26135 188.60694 88.316182 44.458552 433.04608 -390.26135 0 1833300 -390.26511 -390.26511 -9.1034257 -6.793788 -1.4998345 -19.016654 -390.26511 0 1833400 -390.26523 -390.26523 -0.060070958 0.44101271 -0.28157319 -0.33965239 -390.26523 0 1833500 -390.26523 -390.26523 0.16112611 0.49544868 0.066790839 -0.078861195 -390.26523 0 1833600 -390.26524 -390.26524 -0.20439483 -0.2618597 -0.062732728 -0.28859205 -390.26524 0 1833700 -390.26524 -390.26524 0.0015350823 -0.013567809 -0.0062892948 0.024462351 -390.26524 0 1833800 -390.26524 -390.26524 0.023996298 0.0020421437 0.01260617 0.057340579 -390.26524 0 1833900 -390.26524 -390.26524 0.00074416175 8.1867934e-06 0.00030410422 0.0019201942 -390.26524 0 1834000 -390.26524 -390.26524 1.080106e-07 1.6122988e-06 4.1618249e-06 -5.4500919e-06 -390.26524 0 1834100 -390.26524 -390.26524 -2.3019456e-09 -2.7871176e-09 -2.6495437e-09 -1.4691755e-09 -390.26524 0 1834200 -390.26524 -390.26524 -4.4584387e-10 -5.5534904e-10 -1.7456639e-10 -6.0761617e-10 -390.26524 0 1834300 -390.26524 -390.26524 -4.0115474e-09 -3.323349e-09 -3.3615904e-09 -5.3497029e-09 -390.26524 0 1834308 -390.26524 -390.26524 2.9543471e-09 1.3675064e-09 4.3136923e-09 3.1818428e-09 -390.26524 0 Loop time of 1.38823 on 1 procs for 1064 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.261346227 -390.26523508 -390.26523508 Force two-norm initial, final = 0.563956 6.63202e-12 Force max component initial, final = 0.515773 5.13913e-12 Final line search alpha, max atom move = 1 5.13913e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 84.36 Neigh | 0.057982 | 0.057982 | 0.057982 | 0.0 | 4.18 Comm | 0.041142 | 0.041142 | 0.041142 | 0.0 | 2.96 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.08 Other | | 0.1166 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1834308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834308 -390.22603 -390.22603 169.80723 105.04747 44.010382 360.36384 -390.22603 0 1834400 -390.22871 -390.22871 -24.4069 -26.96479 -24.502694 -21.753216 -390.22871 0 1834500 -390.22873 -390.22873 -1.6543704 -0.87907114 -2.3181649 -1.7658752 -390.22873 0 1834600 -390.22873 -390.22873 -0.36014783 -0.79175045 -0.0092185089 -0.27947453 -390.22873 0 1834700 -390.22873 -390.22873 -0.3363879 -0.27441896 -0.32248751 -0.41225722 -390.22873 0 1834800 -390.22873 -390.22873 0.019627285 0.0060530941 0.030014999 0.022813764 -390.22873 0 1834900 -390.22873 -390.22873 0.030925023 0.015400556 0.035450263 0.041924252 -390.22873 0 1835000 -390.22873 -390.22873 0.040958703 0.051771591 0.042808553 0.028295967 -390.22873 0 1835100 -390.22873 -390.22873 -0.003656524 -0.0036705753 -0.0060517302 -0.0012472665 -390.22873 0 1835154 -390.22873 -390.22873 -0.0012789495 -0.0010204424 -0.0016816805 -0.0011347255 -390.22873 0 Loop time of 0.929963 on 1 procs for 846 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.226027554 -390.22872712 -390.22872712 Force two-norm initial, final = 0.480141 3.45302e-06 Force max component initial, final = 0.429358 2.00409e-06 Final line search alpha, max atom move = 1 2.00409e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7883 | 0.7883 | 0.7883 | 0.0 | 84.77 Neigh | 0.040558 | 0.040558 | 0.040558 | 0.0 | 4.36 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.36 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.07822 | | | 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: 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 = 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 : 1835154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835154 -390.18548 -390.18548 195.65395 121.53098 54.396639 411.03422 -390.18548 0 1835200 -390.18847 -390.18847 10.411611 10.624506 12.468844 8.1414826 -390.18847 0 1835300 -390.18856 -390.18856 0.42751941 1.1428363 -0.63561767 0.7753396 -390.18856 0 1835400 -390.18856 -390.18856 0.12697427 -0.10099373 0.24941132 0.23250521 -390.18856 0 1835500 -390.18856 -390.18856 0.17962055 0.3829477 -0.058776607 0.21469054 -390.18856 0 1835600 -390.18856 -390.18856 -0.44072404 -0.27448961 -0.63993479 -0.40774771 -390.18856 0 1835700 -390.18856 -390.18856 0.0016308768 -0.0064706017 0.011689219 -0.00032598665 -390.18856 0 1835800 -390.18856 -390.18856 0.00060996194 0.010382545 -0.0073545104 -0.001198149 -390.18856 0 1835900 -390.18856 -390.18856 0.0015669475 0.001115255 0.0018719747 0.0017136129 -390.18856 0 1836000 -390.18856 -390.18856 1.8278743e-06 1.9988742e-06 2.375574e-06 1.1091748e-06 -390.18856 0 1836100 -390.18856 -390.18856 4.9489049e-08 5.5143166e-08 1.2337628e-07 -3.0052301e-08 -390.18856 0 1836200 -390.18856 -390.18856 -6.3009115e-09 -3.5278796e-09 -3.6169752e-09 -1.175788e-08 -390.18856 0 1836258 -390.18856 -390.18856 2.6273603e-09 2.5234716e-09 2.5061126e-09 2.8524967e-09 -390.18856 0 Loop time of 1.26336 on 1 procs for 1104 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.185480451 -390.188562119 -390.188562119 Force two-norm initial, final = 0.542471 7.16109e-12 Force max component initial, final = 0.489873 3.39987e-12 Final line search alpha, max atom move = 1 3.39987e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 85.56 Neigh | 0.024248 | 0.024248 | 0.024248 | 0.0 | 1.92 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 3.48 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.09 Other | | 0.1128 | | | 8.93 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 1836258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836258 -390.14494 -390.14494 229.45669 141.0704 59.605112 487.69456 -390.14494 0 1836300 -390.14868 -390.14868 -3.2452802 -12.665782 -9.9547793 12.884721 -390.14868 0 1836400 -390.14887 -390.14887 1.8670383 3.6905916 0.69922192 1.2113015 -390.14887 0 1836500 -390.14887 -390.14887 -0.74967712 1.2096574 -2.6717866 -0.78690214 -390.14887 0 1836600 -390.14887 -390.14887 -0.30334079 -0.67314596 -0.054290907 -0.18258551 -390.14887 0 1836700 -390.14887 -390.14887 -0.0073628167 -0.0073635495 -0.015305332 0.00058043135 -390.14887 0 1836800 -390.14887 -390.14887 -0.0044016594 0.0074796996 -0.010648787 -0.010035891 -390.14887 0 1836900 -390.14887 -390.14887 -0.0020071103 0.0024155176 -0.0070590979 -0.0013777505 -390.14887 0 1837000 -390.14887 -390.14887 -0.0046344095 -0.0043338957 -0.0059753942 -0.0035939385 -390.14887 0 1837100 -390.14887 -390.14887 -0.00010628857 -8.0084205e-05 -6.9767774e-06 -0.00023180474 -390.14887 0 1837200 -390.14887 -390.14887 -0.00034091915 -0.00036921672 -0.00031398921 -0.00033955153 -390.14887 0 1837300 -390.14887 -390.14887 -6.7997387e-07 -4.4702899e-06 1.2619301e-06 1.1684382e-06 -390.14887 0 1837400 -390.14887 -390.14887 1.56966e-09 -1.4239325e-07 7.4984054e-08 7.2118172e-08 -390.14887 0 1837500 -390.14887 -390.14887 -6.3558284e-10 -2.0141266e-09 6.7481624e-10 -5.6743819e-10 -390.14887 0 1837547 -390.14887 -390.14887 7.867513e-10 6.0030901e-10 1.1982601e-09 5.6168481e-10 -390.14887 0 Loop time of 1.34836 on 1 procs for 1289 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.144937318 -390.148873831 -390.148873831 Force two-norm initial, final = 0.634721 3.73613e-12 Force max component initial, final = 0.581439 1.42916e-12 Final line search alpha, max atom move = 1 1.42916e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1658 | 1.1658 | 1.1658 | 0.0 | 86.46 Neigh | 0.048529 | 0.048529 | 0.048529 | 0.0 | 3.60 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 2.53 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.10 Other | | 0.09833 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837547 -390.11133 -390.11133 252.36484 169.73643 52.184422 535.17368 -390.11133 0 1837600 -390.11566 -390.11566 56.643154 32.172419 76.690676 61.066367 -390.11566 0 1837700 -390.11593 -390.11593 0.2103857 1.7045622 -2.3354548 1.2620496 -390.11593 0 1837800 -390.11593 -390.11593 -0.16998314 0.028763777 -0.18299437 -0.35571882 -390.11593 0 1837900 -390.11593 -390.11593 0.089260329 0.028309854 0.39981618 -0.16034504 -390.11593 0 1838000 -390.11593 -390.11593 0.0027389763 0.0034354215 -0.010179979 0.014961487 -390.11593 0 1838100 -390.11593 -390.11593 0.0032302694 0.0032607641 0.0033538167 0.0030762273 -390.11593 0 1838180 -390.11593 -390.11593 -0.00069754253 -0.00078900873 -0.00026462057 -0.0010389983 -390.11593 0 Loop time of 0.660913 on 1 procs for 633 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.111325095 -390.115927998 -390.115927998 Force two-norm initial, final = 0.69436 1.61237e-06 Force max component initial, final = 0.638329 1.23938e-06 Final line search alpha, max atom move = 1 1.23938e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56059 | 0.56059 | 0.56059 | 0.0 | 84.82 Neigh | 0.034009 | 0.034009 | 0.034009 | 0.0 | 5.15 Comm | 0.017287 | 0.017287 | 0.017287 | 0.0 | 2.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.09 Other | | 0.0483 | | | 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: 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 = 84 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 : 1838180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838180 -390.08978 -390.08978 245.7292 198.04008 32.652728 506.49479 -390.08978 0 1838200 -390.09314 -390.09314 142.66553 183.38809 139.22453 105.38398 -390.09314 0 1838300 -390.09396 -390.09396 5.2633319 6.8249239 5.0361103 3.9289615 -390.09396 0 1838400 -390.09398 -390.09398 -0.62794776 -0.51962354 -0.98084949 -0.38337024 -390.09398 0 1838500 -390.09398 -390.09398 -0.56434303 0.060242209 -0.40925101 -1.3440203 -390.09398 0 1838600 -390.09398 -390.09398 -0.3164503 -0.33122987 -0.39495921 -0.22316181 -390.09398 0 1838700 -390.09398 -390.09398 -0.11563784 -0.17186693 -0.19300944 0.017962856 -390.09398 0 1838800 -390.09398 -390.09398 -0.088838025 -0.092411722 -0.081487415 -0.092614938 -390.09398 0 1838900 -390.09398 -390.09398 -0.033932111 -0.048389329 -0.032262212 -0.021144793 -390.09398 0 1839000 -390.09398 -390.09398 -0.047282098 -0.22993079 -0.0098756516 0.097960149 -390.09398 0 1839100 -390.09398 -390.09398 -0.0030681493 0.0018165498 -0.010968952 -5.2046088e-05 -390.09398 0 1839200 -390.09398 -390.09398 -0.0010882829 -4.5567343e-05 -0.0012419651 -0.0019773162 -390.09398 0 1839300 -390.09398 -390.09398 -1.5143573e-06 4.583091e-07 -1.8000633e-07 -4.8213747e-06 -390.09398 0 1839400 -390.09398 -390.09398 -4.3747056e-08 -2.8378713e-08 -3.9291624e-08 -6.3570833e-08 -390.09398 0 1839500 -390.09398 -390.09398 1.8192658e-09 4.0369436e-09 -3.5302921e-09 4.9511458e-09 -390.09398 0 1839542 -390.09398 -390.09398 -1.3816584e-10 -6.6636201e-10 -1.2502219e-10 3.7688667e-10 -390.09398 0 Loop time of 1.41729 on 1 procs for 1362 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.089783842 -390.093980515 -390.093980515 Force two-norm initial, final = 0.66718 2.02072e-12 Force max component initial, final = 0.604455 7.95567e-13 Final line search alpha, max atom move = 1 7.95567e-13 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 81.24 Neigh | 0.090999 | 0.090999 | 0.090999 | 0.0 | 6.42 Comm | 0.050487 | 0.050487 | 0.050487 | 0.0 | 3.56 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.02 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.10 Other | | 0.1227 | | | 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: 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 = 88 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 : 1839542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839542 -390.08009 -390.08009 203.8062 199.78466 9.2253294 402.40859 -390.08009 0 1839600 -390.0825 -390.0825 7.5169425 13.121736 -9.8482207 19.277312 -390.0825 0 1839700 -390.08269 -390.08269 -2.325186 -2.8184527 -3.6064877 -0.55061766 -390.08269 0 1839800 -390.0827 -390.0827 -0.68837917 0.33140081 -0.5928843 -1.803654 -390.0827 0 1839900 -390.0827 -390.0827 -0.14646303 -0.17514124 -0.13685663 -0.12739122 -390.0827 0 1840000 -390.0827 -390.0827 -0.063930839 -0.069741592 -0.11846356 -0.0035873673 -390.0827 0 1840100 -390.0827 -390.0827 -0.013018866 0.0007814057 -0.0072026439 -0.032635359 -390.0827 0 1840190 -390.0827 -390.0827 -0.016970689 -0.019090431 -0.021216293 -0.010605342 -390.0827 0 Loop time of 0.900484 on 1 procs for 648 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.080087188 -390.082696265 -390.082696265 Force two-norm initial, final = 0.54771 3.86075e-05 Force max component initial, final = 0.480516 2.53496e-05 Final line search alpha, max atom move = 1 2.53496e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 83.24 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 3.81 Comm | 0.017896 | 0.017896 | 0.017896 | 0.0 | 1.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.09798 | | | 10.88 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: 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 = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840190 -390.07756 -390.07756 122.37918 148.35486 -13.218461 232.00115 -390.07756 0 1840200 -390.07804 -390.07804 80.959241 52.004906 121.52091 69.351909 -390.07804 0 1840300 -390.07839 -390.07839 -2.2348856 -0.90474736 -3.7631733 -2.0367363 -390.07839 0 1840400 -390.07839 -390.07839 -0.31140827 -0.45336804 -0.060740653 -0.42011613 -390.07839 0 1840500 -390.07839 -390.07839 0.5524626 0.4928488 0.90854533 0.25599365 -390.07839 0 1840600 -390.07839 -390.07839 0.032647929 0.029495599 0.025024764 0.043423424 -390.07839 0 1840700 -390.07839 -390.07839 -0.0061838492 -0.0050645876 -0.0061302716 -0.0073566883 -390.07839 0 1840750 -390.07839 -390.07839 0.0010399757 0.0019964244 0.017439936 -0.016316433 -390.07839 0 Loop time of 0.520165 on 1 procs for 560 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 = -390.077562413 -390.078394293 -390.078394293 Force two-norm initial, final = 0.334584 2.95902e-05 Force max component initial, final = 0.277167 2.08432e-05 Final line search alpha, max atom move = 1 2.08432e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 84.80 Neigh | 0.022008 | 0.022008 | 0.022008 | 0.0 | 4.23 Comm | 0.014598 | 0.014598 | 0.014598 | 0.0 | 2.81 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.04179 | | | 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: 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 = 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 : 1840750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840750 -390.07792 -390.07792 22.432035 57.09196 -37.283124 47.48727 -390.07792 0 1840800 -390.07794 -390.07794 -0.55298084 -1.0130111 -0.11174454 -0.53418683 -390.07794 0 1840900 -390.07794 -390.07794 -0.27394904 -0.13522107 -0.30960125 -0.37702481 -390.07794 0 1841000 -390.07794 -390.07794 -0.20200739 -0.16486928 -0.028322282 -0.41283061 -390.07794 0 1841100 -390.07794 -390.07794 -0.13662752 -0.18486995 -0.029043827 -0.19596877 -390.07794 0 1841200 -390.07794 -390.07794 -0.0025310326 -0.0019284778 0.0037433254 -0.0094079454 -390.07794 0 1841300 -390.07794 -390.07794 -2.9105846e-05 1.0667517e-05 -4.4633085e-05 -5.3351971e-05 -390.07794 0 1841386 -390.07794 -390.07794 -1.4188856e-05 -1.6288013e-05 -1.2436e-05 -1.3842555e-05 -390.07794 0 Loop time of 0.753974 on 1 procs for 636 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07791593 -390.077936493 -390.077936493 Force two-norm initial, final = 0.0994839 2.95884e-08 Force max component initial, final = 0.0682256 1.94638e-08 Final line search alpha, max atom move = 1 1.94638e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6627 | 0.6627 | 0.6627 | 0.0 | 87.89 Neigh | 0.0071931 | 0.0071931 | 0.0071931 | 0.0 | 0.95 Comm | 0.016794 | 0.016794 | 0.016794 | 0.0 | 2.23 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.09 Other | | 0.06647 | | | 8.82 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 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 : 1841386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841386 -390.08047 -390.08047 -78.791763 -40.711707 -58.838925 -136.82466 -390.08047 0 1841400 -390.08082 -390.08082 -95.047217 -75.028069 -117.91005 -92.203532 -390.08082 0 1841500 -390.08093 -390.08093 0.032662708 0.046081088 0.27157925 -0.21967221 -390.08093 0 1841600 -390.08093 -390.08093 -0.082614818 -0.33905239 -0.095748559 0.1869565 -390.08093 0 1841700 -390.08093 -390.08093 -0.1216816 -0.099930031 -0.14971143 -0.11540335 -390.08093 0 1841800 -390.08093 -390.08093 -0.0037125713 -0.01955874 0.0134836 -0.0050625737 -390.08093 0 1841900 -390.08093 -390.08093 -0.00027293585 0.0017104108 0.00015644047 -0.0026856588 -390.08093 0 1841976 -390.08093 -390.08093 -2.046401e-05 -0.00038307612 0.00022258667 9.909742e-05 -390.08093 0 Loop time of 0.66958 on 1 procs for 590 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.080474255 -390.080934835 -390.080934835 Force two-norm initial, final = 0.190472 5.50203e-07 Force max component initial, final = 0.163514 4.57714e-07 Final line search alpha, max atom move = 1 4.57714e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56669 | 0.56669 | 0.56669 | 0.0 | 84.63 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 1.72 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 2.18 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.08 Other | | 0.07611 | | | 11.37 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: 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 = 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 : 1841976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841976 -390.08805 -390.08805 -162.50425 -107.75317 -71.934379 -307.82521 -390.08805 0 1842000 -390.08969 -390.08969 7.5069755 13.08363 6.1562787 3.2810181 -390.08969 0 1842100 -390.09003 -390.09003 -42.596992 -28.170776 -57.643776 -41.976425 -390.09003 0 1842200 -390.09005 -390.09005 0.92557002 0.20758845 1.5604889 1.0086327 -390.09005 0 1842300 -390.09005 -390.09005 0.67455374 1.7957251 -0.18494069 0.41287679 -390.09005 0 1842400 -390.09006 -390.09006 -0.26707964 -0.13993044 -0.34389182 -0.31741667 -390.09006 0 1842500 -390.09006 -390.09006 0.1344013 0.13031201 0.18871765 0.084174235 -390.09006 0 1842600 -390.09006 -390.09006 -0.0034053196 -0.042278255 0.002007736 0.03005456 -390.09006 0 1842700 -390.09006 -390.09006 0.005259988 0.022983867 -0.01675853 0.0095546262 -390.09006 0 1842800 -390.09006 -390.09006 0.00037616556 0.00048322124 -0.00088394316 0.0015292186 -390.09006 0 1842900 -390.09006 -390.09006 -6.579798e-05 0.00023622745 -2.6781113e-05 -0.00040684028 -390.09006 0 1843000 -390.09006 -390.09006 -5.8904378e-06 -4.9345495e-05 -3.874891e-06 3.5549073e-05 -390.09006 0 1843100 -390.09006 -390.09006 1.2028247e-09 -2.1453413e-08 9.0268453e-08 -6.5206566e-08 -390.09006 0 1843152 -390.09006 -390.09006 -3.1184831e-08 -1.0912838e-07 8.3756011e-08 -6.8182126e-08 -390.09006 0 Loop time of 1.83853 on 1 procs for 1176 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.088048124 -390.090055022 -390.090055022 Force two-norm initial, final = 0.410094 1.86732e-10 Force max component initial, final = 0.367796 1.30343e-10 Final line search alpha, max atom move = 1 1.30343e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5798 | 1.5798 | 1.5798 | 0.0 | 85.93 Neigh | 0.085531 | 0.085531 | 0.085531 | 0.0 | 4.65 Comm | 0.03194 | 0.03194 | 0.03194 | 0.0 | 1.74 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.07 Other | | 0.1398 | | | 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: 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 = 105 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843152 -390.10542 -390.10542 -222.22303 -143.03868 -81.200302 -442.4301 -390.10542 0 1843200 -390.109 -390.109 65.655625 -44.871222 151.1903 90.647795 -390.109 0 1843300 -390.10928 -390.10928 -5.0627144 -0.30094471 -4.201292 -10.685906 -390.10928 0 1843400 -390.10929 -390.10929 0.47340369 -0.19038454 0.730542 0.88005361 -390.10929 0 1843500 -390.10929 -390.10929 0.91556129 0.84816163 1.9781631 -0.079640835 -390.10929 0 1843600 -390.10929 -390.10929 -0.079122682 -0.087938738 -0.088640562 -0.060788746 -390.10929 0 1843700 -390.10929 -390.10929 -0.091751815 -0.27202197 0.042350315 -0.045583788 -390.10929 0 1843800 -390.10929 -390.10929 -0.076178235 -0.056592529 -0.13339537 -0.038546811 -390.10929 0 1843900 -390.10929 -390.10929 -0.0032534757 -0.0074415411 0.0020586517 -0.0043775378 -390.10929 0 1844000 -390.10929 -390.10929 -1.3498162e-05 -2.0039069e-05 4.1940379e-05 -6.2395796e-05 -390.10929 0 1844084 -390.10929 -390.10929 -1.6173659e-05 -9.6723042e-06 -1.4155682e-05 -2.4692991e-05 -390.10929 0 Loop time of 1.30731 on 1 procs for 932 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.105424076 -390.109288499 -390.109288499 Force two-norm initial, final = 0.579589 3.60676e-08 Force max component initial, final = 0.5284 2.94884e-08 Final line search alpha, max atom move = 1 2.94884e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 87.61 Neigh | 0.044804 | 0.044804 | 0.044804 | 0.0 | 3.43 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 2.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.09 Other | | 0.08665 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 75 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 : 1844084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844084 -390.13585 -390.13585 -260.57684 -160.19896 -91.284479 -530.24707 -390.13585 0 1844100 -390.13987 -390.13987 123.81707 -76.460846 212.20109 235.71097 -390.13987 0 1844200 -390.14077 -390.14077 -15.654517 -6.7656993 -16.022452 -24.1754 -390.14077 0 1844300 -390.1408 -390.1408 -0.42211012 0.11161606 -0.7579369 -0.62000953 -390.1408 0 1844400 -390.1408 -390.1408 -0.73376805 0.2652787 -1.0351208 -1.4314621 -390.1408 0 1844500 -390.1408 -390.1408 -0.17961286 0.13875043 -0.53113819 -0.14645082 -390.1408 0 1844600 -390.1408 -390.1408 -0.042812898 -0.037695313 -0.035458146 -0.055285236 -390.1408 0 1844700 -390.1408 -390.1408 -0.050177103 -0.055190544 -0.032476027 -0.062864738 -390.1408 0 1844800 -390.1408 -390.1408 0.42032214 0.2264591 0.31882738 0.71567996 -390.1408 0 1844900 -390.1408 -390.1408 -0.00025768065 -0.0089005215 0.016291616 -0.0081641366 -390.1408 0 1845000 -390.1408 -390.1408 0.0035839012 -0.017367047 0.0024488838 0.025669867 -390.1408 0 1845100 -390.1408 -390.1408 -0.007871564 -0.0090905683 -0.0079486037 -0.0065755201 -390.1408 0 1845200 -390.1408 -390.1408 -0.00027535396 -0.00048790814 -0.00021148555 -0.00012666818 -390.1408 0 1845300 -390.1408 -390.1408 2.0089075e-06 4.4578405e-05 1.0721293e-05 -4.9272976e-05 -390.1408 0 1845397 -390.1408 -390.1408 7.7896733e-08 8.0679707e-08 1.0826534e-07 4.4745155e-08 -390.1408 0 Loop time of 2.5443 on 1 procs for 1313 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.135852036 -390.140801382 -390.140801382 Force two-norm initial, final = 0.689639 2.55976e-10 Force max component initial, final = 0.632927 1.29157e-10 Final line search alpha, max atom move = 1 1.29157e-10 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2906 | 2.2906 | 2.2906 | 0.0 | 90.03 Neigh | 0.030068 | 0.030068 | 0.030068 | 0.0 | 1.18 Comm | 0.053632 | 0.053632 | 0.053632 | 0.0 | 2.11 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 0.06 Other | | 0.1682 | | | 6.61 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1845397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845397 -390.17801 -390.17801 -278.1884 -169.27226 -99.210027 -566.0829 -390.17801 0 1845400 -390.17831 -390.17831 211.71702 143.51576 88.878961 402.75634 -390.17831 0 1845500 -390.18289 -390.18289 -5.7484705 0.8546786 -12.289441 -5.8106491 -390.18289 0 1845600 -390.18291 -390.18291 0.0025656996 -0.069742566 0.3314379 -0.25399824 -390.18291 0 1845700 -390.18291 -390.18291 -0.087616612 -0.077478064 -0.11574174 -0.06963003 -390.18291 0 1845787 -390.18291 -390.18291 0.11984494 0.14783519 0.10846669 0.10323295 -390.18291 0 Loop time of 0.824232 on 1 procs for 390 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.178005006 -390.182911621 -390.182911621 Force two-norm initial, final = 0.735891 0.000295304 Force max component initial, final = 0.67531 0.000176276 Final line search alpha, max atom move = 1 0.000176276 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66982 | 0.66982 | 0.66982 | 0.0 | 81.27 Neigh | 0.067207 | 0.067207 | 0.067207 | 0.0 | 8.15 Comm | 0.012405 | 0.012405 | 0.012405 | 0.0 | 1.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.05 Other | | 0.07431 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 74 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 : 1845787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845787 -390.22705 -390.22705 -275.00421 -167.38867 -97.99607 -559.62788 -390.22705 0 1845800 -390.23057 -390.23057 -6.1533204 -2.6877748 -1.3690398 -14.403147 -390.23057 0 1845900 -390.23128 -390.23128 2.322137 9.832541 -4.2437321 1.377602 -390.23128 0 1846000 -390.23133 -390.23133 -1.1829681 -0.51168562 -1.5664663 -1.4707523 -390.23133 0 1846100 -390.23133 -390.23133 -0.28455533 -0.38170279 0.023985593 -0.49594879 -390.23133 0 1846200 -390.23133 -390.23133 -0.093550318 -0.067101791 -0.0090567196 -0.20449244 -390.23133 0 1846300 -390.23133 -390.23133 -0.033761305 -0.036173965 -0.049520542 -0.015589406 -390.23133 0 1846400 -390.23133 -390.23133 -0.03511824 -0.04698139 -0.030047592 -0.028325737 -390.23133 0 1846500 -390.23133 -390.23133 -0.013418316 0.021476472 -0.010124609 -0.051606811 -390.23133 0 1846600 -390.23133 -390.23133 -0.017439813 -0.012704455 -0.043376317 0.0037613337 -390.23133 0 1846700 -390.23133 -390.23133 -0.0040741993 -0.0047724244 -0.0035321639 -0.0039180095 -390.23133 0 1846800 -390.23133 -390.23133 -0.00067462578 0.0050539788 -0.003765251 -0.0033126051 -390.23133 0 1846900 -390.23133 -390.23133 8.1248841e-06 -1.3013634e-05 9.5636724e-05 -5.8248438e-05 -390.23133 0 1847000 -390.23133 -390.23133 -8.9670573e-06 -8.998838e-06 -2.5323128e-06 -1.5370021e-05 -390.23133 0 1847100 -390.23133 -390.23133 7.0207593e-08 6.7765251e-08 6.2915972e-08 7.9941555e-08 -390.23133 0 1847200 -390.23133 -390.23133 3.4153714e-09 1.5662604e-08 9.816654e-09 -1.5233144e-08 -390.23133 0 1847235 -390.23133 -390.23133 7.4126649e-09 8.0041591e-09 -6.358449e-09 2.0592285e-08 -390.23133 0 Loop time of 2.22615 on 1 procs for 1448 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.227050837 -390.231330878 -390.231330878 Force two-norm initial, final = 0.727162 2.74731e-11 Force max component initial, final = 0.667251 2.45509e-11 Final line search alpha, max atom move = 1 2.45509e-11 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9365 | 1.9365 | 1.9365 | 0.0 | 86.99 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 1.52 Comm | 0.067931 | 0.067931 | 0.067931 | 0.0 | 3.05 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.017148 | 0.017148 | 0.017148 | 0.0 | 0.77 Other | | 0.1705 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 75 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 : 1847235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847235 -390.27836 -390.27836 -257.85494 -154.38799 -84.409413 -534.76743 -390.27836 0 1847300 -390.28211 -390.28211 17.531211 27.055701 14.286757 11.251174 -390.28211 0 1847400 -390.2822 -390.2822 7.2887602 1.1578319 9.9496224 10.758826 -390.2822 0 1847500 -390.2822 -390.2822 0.093474623 -0.48787091 0.58511618 0.18317859 -390.2822 0 1847600 -390.28221 -390.28221 -0.62394361 -0.89375233 -0.3368323 -0.64124621 -390.28221 0 1847700 -390.28221 -390.28221 -0.08757239 -0.058109291 -0.087319797 -0.11728808 -390.28221 0 1847775 -390.28221 -390.28221 0.0080283721 0.012111957 0.0092480967 0.0027250626 -390.28221 0 Loop time of 1.22305 on 1 procs for 540 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278355783 -390.282205046 -390.282205046 Force two-norm initial, final = 0.691769 3.03449e-05 Force max component initial, final = 0.637307 1.44287e-05 Final line search alpha, max atom move = 1 1.44287e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0568 | 1.0568 | 1.0568 | 0.0 | 86.41 Neigh | 0.06525 | 0.06525 | 0.06525 | 0.0 | 5.34 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 1.47 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.08229 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 86 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 : 1847775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847775 -390.33089 -390.33089 -254.18718 -128.13171 -72.570261 -561.85956 -390.33089 0 1847800 -390.33529 -390.33529 -141.4727 -88.988119 -195.82967 -139.60031 -390.33529 0 1847900 -390.33578 -390.33578 -20.378166 -15.064996 -28.017229 -18.052272 -390.33578 0 1848000 -390.3358 -390.3358 -0.76299748 -0.75676647 -1.5124143 -0.019811625 -390.3358 0 1848100 -390.3358 -390.3358 0.99102221 1.8284513 1.1161026 0.028512763 -390.3358 0 1848200 -390.3358 -390.3358 0.073233989 0.10692844 0.070626351 0.042147173 -390.3358 0 1848300 -390.3358 -390.3358 0.051164742 0.025098886 0.04489526 0.083500081 -390.3358 0 1848400 -390.3358 -390.3358 0.046262499 0.031061305 0.083597476 0.024128714 -390.3358 0 1848500 -390.3358 -390.3358 -0.0059266787 0.010078217 -0.045570932 0.017712678 -390.3358 0 1848600 -390.3358 -390.3358 0.0086916103 0.0093993834 0.0078042137 0.0088712337 -390.3358 0 1848700 -390.3358 -390.3358 1.6786121e-05 8.6524516e-05 2.9904515e-05 -6.6070669e-05 -390.3358 0 1848800 -390.3358 -390.3358 -1.5346439e-06 3.2094579e-06 2.8485891e-06 -1.0661979e-05 -390.3358 0 1848900 -390.3358 -390.3358 -1.8746907e-08 -1.4495331e-07 -2.8841098e-08 1.1755369e-07 -390.3358 0 1848945 -390.3358 -390.3358 -2.4246882e-08 -5.9893875e-08 3.3143296e-08 -4.5990068e-08 -390.3358 0 Loop time of 2.17016 on 1 procs for 1170 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.330892821 -390.335801191 -390.335801191 Force two-norm initial, final = 0.715565 9.97313e-11 Force max component initial, final = 0.669305 7.13143e-11 Final line search alpha, max atom move = 1 7.13143e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8628 | 1.8628 | 1.8628 | 0.0 | 85.84 Neigh | 0.063968 | 0.063968 | 0.063968 | 0.0 | 2.95 Comm | 0.051101 | 0.051101 | 0.051101 | 0.0 | 2.35 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012188 | 0.0012188 | 0.0012188 | 0.0 | 0.06 Other | | 0.1908 | | | 8.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 90 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 : 1848945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848945 -390.39131 -390.39131 -274.76041 -70.518227 -72.510299 -681.25272 -390.39131 0 1849000 -390.39888 -390.39888 3.9176089 -44.727406 60.898517 -4.4182841 -390.39888 0 1849100 -390.39913 -390.39913 1.3859004 2.6117045 1.6460801 -0.10008342 -390.39913 0 1849200 -390.39913 -390.39913 0.2149952 0.1825271 0.19677691 0.2656816 -390.39913 0 1849300 -390.39913 -390.39913 0.013354648 0.094434236 -0.27657323 0.22220294 -390.39913 0 1849400 -390.39913 -390.39913 0.083039829 0.046411562 0.10164017 0.10106776 -390.39913 0 1849500 -390.39913 -390.39913 0.022750841 0.015428322 0.033352648 0.019471554 -390.39913 0 1849600 -390.39913 -390.39913 0.030816402 0.0076090597 0.051702913 0.033137233 -390.39913 0 1849700 -390.39913 -390.39913 -0.0013513896 0.00033695281 -0.0072450679 0.0028539462 -390.39913 0 1849800 -390.39913 -390.39913 -1.7443629e-05 -5.9757814e-06 -2.5211335e-05 -2.1143771e-05 -390.39913 0 1849900 -390.39913 -390.39913 1.4499178e-08 9.0397934e-09 1.5346406e-08 1.9111333e-08 -390.39913 0 1850000 -390.39913 -390.39913 2.454858e-11 -4.8823953e-09 3.3286834e-09 1.6273577e-09 -390.39913 0 1850006 -390.39913 -390.39913 -1.0538981e-09 -4.0995888e-10 -1.8508605e-09 -9.0087485e-10 -390.39913 0 Loop time of 1.22767 on 1 procs for 1061 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.391309215 -390.399127948 -390.399127948 Force two-norm initial, final = 0.85094 2.63223e-12 Force max component initial, final = 0.811142 2.20251e-12 Final line search alpha, max atom move = 1 2.20251e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 84.59 Neigh | 0.067095 | 0.067095 | 0.067095 | 0.0 | 5.47 Comm | 0.028183 | 0.028183 | 0.028183 | 0.0 | 2.30 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.09 Other | | 0.09255 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 76 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 : 1850006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850006 -390.46381 -390.46381 -211.71475 -19.712615 -22.406932 -593.0247 -390.46381 0 1850100 -390.46883 -390.46883 24.295451 55.595048 17.838657 -0.54735101 -390.46883 0 1850200 -390.46887 -390.46887 -0.4383477 -0.21784623 -0.70896587 -0.38823099 -390.46887 0 1850300 -390.46887 -390.46887 -0.13151398 -0.21266774 0.017372537 -0.19924672 -390.46887 0 1850400 -390.46887 -390.46887 0.021005709 -0.087096288 0.11740948 0.03270393 -390.46887 0 1850500 -390.46887 -390.46887 -0.0081316763 -0.053103298 0.065755249 -0.03704698 -390.46887 0 1850529 -390.46887 -390.46887 -0.021858935 -0.010406891 -0.021339145 -0.033830767 -390.46887 0 Loop time of 0.524048 on 1 procs for 523 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463808322 -390.468870549 -390.468870549 Force two-norm initial, final = 0.734718 6.2925e-05 Force max component initial, final = 0.705717 4.02678e-05 Final line search alpha, max atom move = 1 4.02678e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42661 | 0.42661 | 0.42661 | 0.0 | 81.41 Neigh | 0.038473 | 0.038473 | 0.038473 | 0.0 | 7.34 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 3.08 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04218 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850529 -390.53198 -390.53198 -144.58392 -26.587941 28.2412 -435.40501 -390.53198 0 1850600 -390.53444 -390.53444 -5.1890758 -14.301532 4.7880363 -6.0537315 -390.53444 0 1850700 -390.53447 -390.53447 -0.067594865 0.0085057592 -0.001389102 -0.20990125 -390.53447 0 1850800 -390.53447 -390.53447 0.18367377 0.30269359 -0.043979038 0.29230677 -390.53447 0 1850900 -390.53447 -390.53447 0.044936166 0.1426919 0.065399058 -0.073282455 -390.53447 0 1851000 -390.53447 -390.53447 -0.0017447264 -0.0053510584 -0.0024905589 0.002607438 -390.53447 0 1851100 -390.53447 -390.53447 0.00048925289 0.00037216625 -0.00016330473 0.0012588972 -390.53447 0 1851200 -390.53447 -390.53447 0.0002097117 0.00022129842 0.00014351676 0.00026431991 -390.53447 0 1851300 -390.53447 -390.53447 2.2990297e-06 5.3950802e-06 -1.8440265e-06 3.3460355e-06 -390.53447 0 1851356 -390.53447 -390.53447 -2.3892424e-08 -2.4959432e-08 -1.8101038e-08 -2.8616801e-08 -390.53447 0 Loop time of 0.907376 on 1 procs for 827 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.53197613 -390.534468791 -390.534468791 Force two-norm initial, final = 0.540469 5.58069e-11 Force max component initial, final = 0.51797 3.40502e-11 Final line search alpha, max atom move = 1 3.40502e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7821 | 0.7821 | 0.7821 | 0.0 | 86.19 Neigh | 0.023341 | 0.023341 | 0.023341 | 0.0 | 2.57 Comm | 0.037222 | 0.037222 | 0.037222 | 0.0 | 4.10 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.09 Other | | 0.06374 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1851356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851356 -390.58745 -390.58745 -107.23856 -47.064316 45.985244 -320.6366 -390.58745 0 1851400 -390.58872 -390.58872 14.985459 4.4691516 -53.099308 93.586535 -390.58872 0 1851500 -390.58879 -390.58879 -1.394694 -1.142068 -1.0880599 -1.953954 -390.58879 0 1851600 -390.58879 -390.58879 -1.0267127 -1.0882472 -1.0841589 -0.90773184 -390.58879 0 1851700 -390.58879 -390.58879 -0.67877513 -0.89312194 -0.81152425 -0.3316792 -390.58879 0 1851800 -390.58879 -390.58879 -0.5445812 -0.89299046 -0.4566133 -0.28413984 -390.58879 0 1851900 -390.58879 -390.58879 -0.011824948 -0.020442488 -0.014383823 -0.00064853168 -390.58879 0 1851978 -390.58879 -390.58879 -0.0031043147 -0.0037917929 -0.0039006106 -0.0016205406 -390.58879 0 Loop time of 1.16438 on 1 procs for 622 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.587453808 -390.588791799 -390.588791799 Force two-norm initial, final = 0.403215 8.53797e-06 Force max component initial, final = 0.381361 4.63795e-06 Final line search alpha, max atom move = 1 4.63795e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98879 | 0.98879 | 0.98879 | 0.0 | 84.92 Neigh | 0.021574 | 0.021574 | 0.021574 | 0.0 | 1.85 Comm | 0.061622 | 0.061622 | 0.061622 | 0.0 | 5.29 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.09162 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 1851978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851978 -390.62787 -390.62787 -96.923484 -47.055634 24.49038 -268.2052 -390.62787 0 1852000 -390.62871 -390.62871 2.0722063 32.545522 38.811066 -65.139969 -390.62871 0 1852100 -390.62885 -390.62885 -0.09951321 0.046479608 -0.25436895 -0.090650287 -390.62885 0 1852200 -390.62885 -390.62885 0.20360648 0.43739149 0.16003017 0.013397783 -390.62885 0 1852300 -390.62885 -390.62885 0.23805659 0.11220196 0.41728691 0.1846809 -390.62885 0 1852400 -390.62885 -390.62885 -0.31635186 -0.66524722 -0.11706383 -0.16674454 -390.62885 0 1852500 -390.62885 -390.62885 -0.05304093 -0.027401831 -0.10715153 -0.024569426 -390.62885 0 1852600 -390.62885 -390.62885 -0.028180439 -0.057208197 -0.016160542 -0.011172578 -390.62885 0 1852700 -390.62885 -390.62885 0.0061442796 0.008821907 0.0027460667 0.0068648651 -390.62885 0 1852800 -390.62885 -390.62885 -7.903732e-05 -0.001363214 -6.6272891e-05 0.0011923749 -390.62885 0 1852900 -390.62885 -390.62885 -3.170439e-06 -4.3402024e-06 -7.995251e-06 2.8241365e-06 -390.62885 0 1853000 -390.62885 -390.62885 -3.2698427e-09 1.3126432e-07 -1.2767441e-07 -1.3399443e-08 -390.62885 0 1853015 -390.62885 -390.62885 -2.3502279e-07 -2.35324e-07 -2.2324713e-07 -2.4649725e-07 -390.62885 0 Loop time of 1.12969 on 1 procs for 1037 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.627874513 -390.62885293 -390.62885293 Force two-norm initial, final = 0.335477 4.90966e-10 Force max component initial, final = 0.318949 2.93172e-10 Final line search alpha, max atom move = 1 2.93172e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96181 | 0.96181 | 0.96181 | 0.0 | 85.14 Neigh | 0.058773 | 0.058773 | 0.058773 | 0.0 | 5.20 Comm | 0.026209 | 0.026209 | 0.026209 | 0.0 | 2.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.09 Other | | 0.08163 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1853015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853015 -390.65312 -390.65312 -106.4603 -71.668869 -8.0868371 -239.62519 -390.65312 0 1853100 -390.65383 -390.65383 -3.1067266 -7.7421057 -4.3430053 2.764931 -390.65383 0 1853200 -390.65384 -390.65384 0.056225447 -0.19983424 0.57035696 -0.20184638 -390.65384 0 1853300 -390.65384 -390.65384 -0.046757477 -0.048635081 -0.038792253 -0.052845096 -390.65384 0 1853400 -390.65384 -390.65384 0.028612735 0.069042889 0.020856981 -0.0040616657 -390.65384 0 1853500 -390.65384 -390.65384 0.011025848 0.013928402 0.011862348 0.007286795 -390.65384 0 1853555 -390.65384 -390.65384 -0.0012628116 -0.0012875708 -0.00092139586 -0.0015794682 -390.65384 0 Loop time of 0.618772 on 1 procs for 540 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.653118354 -390.653841194 -390.653841194 Force two-norm initial, final = 0.305055 2.72994e-06 Force max component initial, final = 0.284915 1.87815e-06 Final line search alpha, max atom move = 1 1.87815e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52235 | 0.52235 | 0.52235 | 0.0 | 84.42 Neigh | 0.019292 | 0.019292 | 0.019292 | 0.0 | 3.12 Comm | 0.014258 | 0.014258 | 0.014258 | 0.0 | 2.30 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.09 Other | | 0.06221 | | | 10.05 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 1853555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853555 -390.66068 -390.66068 -83.238585 -97.288466 -8.5819539 -143.84533 -390.66068 0 1853600 -390.66085 -390.66085 -3.1734316 -4.4205383 -1.6246149 -3.4751416 -390.66085 0 1853700 -390.66087 -390.66087 -0.57204562 -2.9463229 2.1937644 -0.96357835 -390.66087 0 1853800 -390.66087 -390.66087 -0.18462268 -0.21724482 -0.06865845 -0.26796477 -390.66087 0 1853900 -390.66087 -390.66087 0.0077035311 0.0049939938 0.010600829 0.00751577 -390.66087 0 1854000 -390.66087 -390.66087 7.9593203e-05 -0.00026025372 -0.00066522843 0.0011642618 -390.66087 0 1854015 -390.66087 -390.66087 -0.00059115727 -0.00057230116 -0.00069469112 -0.00050647953 -390.66087 0 Loop time of 0.984226 on 1 procs for 460 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660682634 -390.660873882 -390.660873882 Force two-norm initial, final = 0.209114 1.22862e-06 Force max component initial, final = 0.171003 8.25694e-07 Final line search alpha, max atom move = 1 8.25694e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80206 | 0.80206 | 0.80206 | 0.0 | 81.49 Neigh | 0.050973 | 0.050973 | 0.050973 | 0.0 | 5.18 Comm | 0.026619 | 0.026619 | 0.026619 | 0.0 | 2.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.05 Other | | 0.1039 | | | 10.56 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 1854015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854015 -390.64776 -390.64776 4.1394802 -27.584914 18.124096 21.879259 -390.64776 0 1854100 -390.6478 -390.6478 -0.12228832 -0.42631093 0.28015158 -0.22070563 -390.6478 0 1854200 -390.6478 -390.6478 0.019999518 -0.040834711 -0.037604828 0.13843809 -390.6478 0 1854300 -390.6478 -390.6478 8.934447e-08 -0.00010458195 -4.1777927e-05 0.00014662791 -390.6478 0 1854400 -390.6478 -390.6478 2.1264828e-07 -1.7254316e-05 9.4916825e-06 8.4005779e-06 -390.6478 0 1854500 -390.6478 -390.6478 -7.5787818e-08 -5.6031602e-08 -8.0171551e-08 -9.1160302e-08 -390.6478 0 1854551 -390.6478 -390.6478 4.982806e-10 1.125789e-09 1.1102739e-09 -7.4122107e-10 -390.6478 0 Loop time of 1.13626 on 1 procs for 536 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.647757195 -390.647800314 -390.647800314 Force two-norm initial, final = 0.0523014 2.45013e-12 Force max component initial, final = 0.0327889 1.33826e-12 Final line search alpha, max atom move = 1 1.33826e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98157 | 0.98157 | 0.98157 | 0.0 | 86.39 Neigh | 0.0046468 | 0.0046468 | 0.0046468 | 0.0 | 0.41 Comm | 0.0281 | 0.0281 | 0.0281 | 0.0 | 2.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.1212 | | | 10.66 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1854551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854551 -390.61652 -390.61652 76.740066 17.75802 32.927716 179.53446 -390.61652 0 1854600 -390.61704 -390.61704 -4.1210065 2.422631 -5.9101778 -8.8754727 -390.61704 0 1854700 -390.61706 -390.61706 -2.9311936 0.55690977 -3.1179013 -6.2325894 -390.61706 0 1854800 -390.61706 -390.61706 -0.60124757 -1.0557141 -0.63930791 -0.10872068 -390.61706 0 1854900 -390.61706 -390.61706 -0.15415148 -0.19532684 -0.099707469 -0.16742014 -390.61706 0 1855000 -390.61706 -390.61706 -0.025023261 0.10985967 -0.11281999 -0.072109464 -390.61706 0 1855100 -390.61706 -390.61706 7.1519669e-05 0.00041289472 0.00011701072 -0.00031534643 -390.61706 0 1855200 -390.61706 -390.61706 9.9148285e-06 1.879367e-05 4.7287073e-06 6.2221084e-06 -390.61706 0 1855251 -390.61706 -390.61706 -2.6087397e-05 8.655901e-05 -3.491573e-06 -0.00016132963 -390.61706 0 Loop time of 1.18637 on 1 procs for 700 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.616516815 -390.617056456 -390.617056456 Force two-norm initial, final = 0.228496 2.20873e-07 Force max component initial, final = 0.213407 1.91754e-07 Final line search alpha, max atom move = 1 1.91754e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 85.90 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 1.98 Comm | 0.078213 | 0.078213 | 0.078213 | 0.0 | 6.59 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.07 Other | | 0.06462 | | | 5.45 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 48 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 : 1855251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855251 -390.65594 -390.65594 -151.63503 -53.551051 -72.402342 -328.95169 -390.65594 0 1855300 -390.65723 -390.65723 -4.9789488 -5.9609734 -6.8395944 -2.1362786 -390.65723 0 1855400 -390.65729 -390.65729 -4.4761605 -3.5791488 -5.3764114 -4.4729214 -390.65729 0 1855500 -390.65729 -390.65729 -0.2559922 -0.2834296 -0.1776155 -0.30693151 -390.65729 0 1855600 -390.65729 -390.65729 0.15560249 0.22724672 0.13044326 0.1091175 -390.65729 0 1855700 -390.65729 -390.65729 0.038662284 0.02263316 0.041851453 0.051502238 -390.65729 0 1855800 -390.65729 -390.65729 -0.00011610598 0.00039206136 0.00055108361 -0.0012914629 -390.65729 0 1855900 -390.65729 -390.65729 -0.00010214976 -1.0802447e-05 -0.00037218472 7.6537899e-05 -390.65729 0 1856000 -390.65729 -390.65729 -3.2958499e-07 -2.9202918e-07 -4.7152481e-07 -2.2520097e-07 -390.65729 0 1856100 -390.65729 -390.65729 1.7640956e-08 1.0392884e-08 8.0341415e-09 3.4495843e-08 -390.65729 0 1856129 -390.65729 -390.65729 -2.0317127e-10 -1.0242479e-09 -4.1360471e-09 4.5507812e-09 -390.65729 0 Loop time of 1.60175 on 1 procs for 878 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.655943156 -390.657293586 -390.657293586 Force two-norm initial, final = 0.417717 7.9571e-12 Force max component initial, final = 0.39106 5.41064e-12 Final line search alpha, max atom move = 1 5.41064e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3651 | 1.3651 | 1.3651 | 0.0 | 85.23 Neigh | 0.040973 | 0.040973 | 0.040973 | 0.0 | 2.56 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 2.38 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.06 Other | | 0.1564 | | | 9.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 56 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 : 1856129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856129 -390.61667 -390.61667 136.40024 46.342397 53.312887 309.54545 -390.61667 0 1856200 -390.6178 -390.6178 7.9733099 4.7739307 9.6061628 9.5398364 -390.6178 0 1856300 -390.61784 -390.61784 0.59524697 0.5896172 0.5619108 0.63421293 -390.61784 0 1856400 -390.61784 -390.61784 -0.28445471 -0.20368895 0.87151064 -1.5211858 -390.61784 0 1856500 -390.61784 -390.61784 0.55282701 1.1841763 -0.0015610911 0.47586581 -390.61784 0 1856600 -390.61784 -390.61784 -0.01696821 -0.011524983 0.0086672192 -0.048046866 -390.61784 0 1856685 -390.61784 -390.61784 0.0032190085 0.0019186782 0.0030916231 0.0046467243 -390.61784 0 Loop time of 0.963561 on 1 procs for 556 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.616669849 -390.617835956 -390.617835956 Force two-norm initial, final = 0.389096 1.00048e-05 Force max component initial, final = 0.367912 5.52227e-06 Final line search alpha, max atom move = 1 5.52227e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78533 | 0.78533 | 0.78533 | 0.0 | 81.50 Neigh | 0.063558 | 0.063558 | 0.063558 | 0.0 | 6.60 Comm | 0.027093 | 0.027093 | 0.027093 | 0.0 | 2.81 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.08693 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 1856685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856685 -390.574 -390.574 195.78793 98.430499 49.161597 439.77171 -390.574 0 1856700 -390.5759 -390.5759 19.057162 19.019963 -8.6555076 46.807031 -390.5759 0 1856800 -390.5765 -390.5765 -8.0377379 -5.4792941 -12.332829 -6.3010904 -390.5765 0 1856900 -390.57651 -390.57651 -1.1317794 -1.2101841 -1.4591994 -0.72595462 -390.57651 0 1857000 -390.57651 -390.57651 0.031158015 0.041555767 0.0040286892 0.047889587 -390.57651 0 1857082 -390.57651 -390.57651 -0.0011398884 -0.0019642157 -0.0014223422 -3.3107344e-05 -390.57651 0 Loop time of 0.778573 on 1 procs for 397 steps with 116 atoms 52.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.574002369 -390.576506218 -390.576506218 Force two-norm initial, final = 0.554368 1.20184e-05 Force max component initial, final = 0.522795 2.51603e-06 Final line search alpha, max atom move = 1 2.51603e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61872 | 0.61872 | 0.61872 | 0.0 | 79.47 Neigh | 0.097554 | 0.097554 | 0.097554 | 0.0 | 12.53 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.62 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.05 Other | | 0.04915 | | | 6.31 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 84 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 : 1857082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857082 -390.5424 -390.5424 190.70399 113.06954 38.06797 420.97444 -390.5424 0 1857100 -390.54419 -390.54419 24.309261 41.793873 33.589975 -2.4560653 -390.54419 0 1857200 -390.54456 -390.54456 10.410865 8.6030942 9.6132011 13.0163 -390.54456 0 1857300 -390.54458 -390.54458 -0.36597611 0.40879537 -0.85232424 -0.65439945 -390.54458 0 1857400 -390.54458 -390.54458 -0.33518081 -0.08416264 -0.45791671 -0.46346307 -390.54458 0 1857500 -390.54458 -390.54458 -0.64357167 -0.74266434 -0.53219874 -0.65585194 -390.54458 0 1857600 -390.54458 -390.54458 0.038266181 0.040493427 0.01924579 0.055059326 -390.54458 0 1857700 -390.54458 -390.54458 0.0029667157 0.0056468847 0.012112464 -0.0088592012 -390.54458 0 1857738 -390.54458 -390.54458 0.032168439 0.024214996 0.034604461 0.03768586 -390.54458 0 Loop time of 1.3816 on 1 procs for 656 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.542402683 -390.544577605 -390.544577605 Force two-norm initial, final = 0.534377 6.79979e-05 Force max component initial, final = 0.500612 4.4811e-05 Final line search alpha, max atom move = 1 4.4811e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 82.47 Neigh | 0.12821 | 0.12821 | 0.12821 | 0.0 | 9.28 Comm | 0.034225 | 0.034225 | 0.034225 | 0.0 | 2.48 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.07893 | | | 5.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 66 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 : 1857738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857738 -390.51824 -390.51824 5.0267813 -97.951883 21.405158 91.627069 -390.51824 0 1857800 -390.51829 -390.51829 1.1807218 -0.56825696 2.6442461 1.4661761 -390.51829 0 1857900 -390.51829 -390.51829 0.99905725 2.2854725 -0.50589621 1.2175955 -390.51829 0 1858000 -390.51829 -390.51829 1.0821729 0.85216946 2.7946531 -0.40030372 -390.51829 0 1858100 -390.51829 -390.51829 0.84219582 1.0252853 0.5941459 0.90715625 -390.51829 0 1858200 -390.51829 -390.51829 -0.036077116 -0.13983604 0.041391398 -0.0097867059 -390.51829 0 1858300 -390.51829 -390.51829 0.00061184578 -0.0036157232 0.0064136513 -0.00096239078 -390.51829 0 1858400 -390.51829 -390.51829 0.00056118665 0.00011355214 0.0010697584 0.00050024941 -390.51829 0 1858500 -390.51829 -390.51829 0.00020954856 0.0002211483 0.00020352429 0.0002039731 -390.51829 0 1858600 -390.51829 -390.51829 1.6073036e-07 2.0312364e-07 1.2538253e-07 1.536849e-07 -390.51829 0 1858700 -390.51829 -390.51829 -3.0150186e-09 9.9898394e-10 -3.8142677e-09 -6.229772e-09 -390.51829 0 1858758 -390.51829 -390.51829 -6.7154187e-10 -5.0769423e-10 -1.1472225e-09 -3.5970886e-10 -390.51829 0 Loop time of 2.01096 on 1 procs for 1020 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518243636 -390.51829409 -390.51829409 Force two-norm initial, final = 0.161987 3.59006e-12 Force max component initial, final = 0.116517 1.36462e-12 Final line search alpha, max atom move = 1 1.36462e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7782 | 1.7782 | 1.7782 | 0.0 | 88.42 Neigh | 0.018211 | 0.018211 | 0.018211 | 0.0 | 0.91 Comm | 0.08036 | 0.08036 | 0.08036 | 0.0 | 4.00 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.06 Other | | 0.1327 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1858758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858758 -390.49195 -390.49195 -79.760059 -212.86397 24.439467 -50.855678 -390.49195 0 1858800 -390.49212 -390.49212 -5.4523256 -9.6445377 -2.1875812 -4.524858 -390.49212 0 1858900 -390.49212 -390.49212 0.43883959 0.14973547 0.91690762 0.24987566 -390.49212 0 1859000 -390.49212 -390.49212 0.074147179 0.17730289 -0.0073359902 0.052474641 -390.49212 0 1859100 -390.49212 -390.49212 0.01847093 0.037111096 -0.0031322732 0.021433968 -390.49212 0 1859200 -390.49212 -390.49212 0.0028664082 0.0055857144 0.0011381399 0.0018753701 -390.49212 0 1859300 -390.49212 -390.49212 0.0034664187 -0.0057126642 0.011706585 0.004405335 -390.49212 0 1859400 -390.49212 -390.49212 0.0001910287 -0.00054450008 0.00098663546 0.00013095073 -390.49212 0 1859500 -390.49212 -390.49212 0.00091882924 0.0010474669 0.00080190988 0.0009071109 -390.49212 0 1859600 -390.49212 -390.49212 -1.0957341e-09 1.2519253e-07 2.5482134e-07 -3.8330107e-07 -390.49212 0 1859700 -390.49212 -390.49212 5.7017176e-09 6.3494126e-09 4.242934e-09 6.5128062e-09 -390.49212 0 1859800 -390.49212 -390.49212 3.0947075e-09 4.174326e-09 5.445894e-09 -3.3609737e-10 -390.49212 0 1859841 -390.49212 -390.49212 3.209544e-09 -3.095154e-10 -7.3340141e-10 1.0671549e-08 -390.49212 0 Loop time of 1.79726 on 1 procs for 1083 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.491953408 -390.492121177 -390.492121177 Force two-norm initial, final = 0.265229 1.28681e-11 Force max component initial, final = 0.253211 1.26926e-11 Final line search alpha, max atom move = 1 1.26926e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5305 | 1.5305 | 1.5305 | 0.0 | 85.16 Neigh | 0.014845 | 0.014845 | 0.014845 | 0.0 | 0.83 Comm | 0.045406 | 0.045406 | 0.045406 | 0.0 | 2.53 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.07 Other | | 0.205 | | | 11.41 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1859841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859841 -390.466 -390.466 -69.386158 -196.02105 32.694556 -44.831979 -390.466 0 1859900 -390.46614 -390.46614 -0.52112162 -1.406281 -0.22836073 0.071276916 -390.46614 0 1860000 -390.46614 -390.46614 0.2871525 -0.22409736 0.69216562 0.39338924 -390.46614 0 1860100 -390.46614 -390.46614 0.23642622 0.28400244 0.59493394 -0.16965772 -390.46614 0 1860200 -390.46614 -390.46614 0.20188087 0.22267114 0.14922373 0.23374774 -390.46614 0 1860300 -390.46614 -390.46614 -0.0034626118 -0.0021202457 -0.0029908791 -0.0052767107 -390.46614 0 1860400 -390.46614 -390.46614 -0.00022056359 -0.00016971639 -0.0001648877 -0.00032708668 -390.46614 0 1860500 -390.46614 -390.46614 -0.0002012227 0.00025998385 -0.00054259302 -0.00032105892 -390.46614 0 1860600 -390.46614 -390.46614 4.950464e-07 1.2857239e-06 -1.9344198e-07 3.9285724e-07 -390.46614 0 1860654 -390.46614 -390.46614 9.2504595e-09 9.0523624e-09 9.412739e-09 9.286277e-09 -390.46614 0 Loop time of 1.17134 on 1 procs for 813 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.465996742 -390.466139138 -390.466139138 Force two-norm initial, final = 0.245372 2.26933e-11 Force max component initial, final = 0.233151 1.11931e-11 Final line search alpha, max atom move = 1 1.11931e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 87.12 Neigh | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.02 Comm | 0.051073 | 0.051073 | 0.051073 | 0.0 | 4.36 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.07501 | | | 6.40 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1860654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860654 -390.44186 -390.44186 -12.548543 -92.290689 23.628399 31.016662 -390.44186 0 1860700 -390.44189 -390.44189 -0.52983782 -1.0189464 -0.51391711 -0.056649987 -390.44189 0 1860800 -390.44189 -390.44189 -0.14427571 -0.23377013 -0.21949618 0.020439189 -390.44189 0 1860900 -390.44189 -390.44189 -0.17837389 -0.30103088 -0.19427499 -0.039815805 -390.44189 0 1861000 -390.44189 -390.44189 -0.091500557 -0.16622212 -0.073571692 -0.034707855 -390.44189 0 1861100 -390.44189 -390.44189 -0.0013598043 0.0030887828 -0.0016634411 -0.0055047545 -390.44189 0 1861200 -390.44189 -390.44189 -0.0021831123 -0.0025525073 -0.0025514136 -0.0014454161 -390.44189 0 1861300 -390.44189 -390.44189 -3.4941053e-05 -0.00012895868 0.00021635002 -0.0001922145 -390.44189 0 1861400 -390.44189 -390.44189 -3.0837716e-05 -0.00023998763 0.00021369105 -6.6216569e-05 -390.44189 0 1861500 -390.44189 -390.44189 1.8923647e-07 1.3424074e-07 9.0802775e-08 3.4266589e-07 -390.44189 0 1861600 -390.44189 -390.44189 1.1088464e-08 9.7420091e-09 1.109882e-08 1.2424564e-08 -390.44189 0 1861635 -390.44189 -390.44189 -1.4540794e-09 2.2973787e-10 -8.6720455e-10 -3.7247716e-09 -390.44189 0 Loop time of 1.50344 on 1 procs for 981 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441864997 -390.441886532 -390.441886532 Force two-norm initial, final = 0.119886 4.92531e-12 Force max component initial, final = 0.109762 4.42957e-12 Final line search alpha, max atom move = 1 4.42957e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2887 | 1.2887 | 1.2887 | 0.0 | 85.72 Neigh | 0.0032573 | 0.0032573 | 0.0032573 | 0.0 | 0.22 Comm | 0.054212 | 0.054212 | 0.054212 | 0.0 | 3.61 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.07 Other | | 0.1559 | | | 10.37 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1861635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861635 -390.42124 -390.42124 69.000226 58.759226 8.7896771 139.45177 -390.42124 0 1861700 -390.42137 -390.42137 2.1482776 3.8435917 -0.14998941 2.7512304 -390.42137 0 1861800 -390.42137 -390.42137 -0.16743928 -1.1244766 0.4827468 0.139412 -390.42137 0 1861900 -390.42137 -390.42137 6.8349316e-05 -0.24892195 0.23072007 0.018406935 -390.42137 0 1862000 -390.42137 -390.42137 0.037574785 0.046479208 0.042549453 0.023695695 -390.42137 0 1862100 -390.42137 -390.42137 -0.098209957 -0.15196139 0.0075286544 -0.15019713 -390.42137 0 1862200 -390.42137 -390.42137 -0.019099229 -0.014531707 -0.030621293 -0.012144689 -390.42137 0 1862300 -390.42137 -390.42137 -0.013147836 -0.0066939375 -0.023493807 -0.0092557645 -390.42137 0 1862400 -390.42137 -390.42137 0.00022971105 -0.0014223803 0.00057586784 0.0015356456 -390.42137 0 1862500 -390.42137 -390.42137 0.0017412576 -0.00090348983 0.0017415235 0.0043857391 -390.42137 0 1862600 -390.42137 -390.42137 2.3591983e-05 6.5912031e-05 -2.7246282e-05 3.2110201e-05 -390.42137 0 1862700 -390.42137 -390.42137 1.5777536e-07 1.7035867e-07 1.4748609e-07 1.5548132e-07 -390.42137 0 1862799 -390.42137 -390.42137 -8.1929198e-09 -2.5660901e-10 -1.078018e-08 -1.354197e-08 -390.42137 0 Loop time of 2.28906 on 1 procs for 1164 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421243737 -390.421372837 -390.421372837 Force two-norm initial, final = 0.182197 2.18392e-11 Force max component initial, final = 0.165848 1.6105e-11 Final line search alpha, max atom move = 1 1.6105e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 88.21 Neigh | 0.022897 | 0.022897 | 0.022897 | 0.0 | 1.00 Comm | 0.06375 | 0.06375 | 0.06375 | 0.0 | 2.78 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.05 Other | | 0.1818 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 1862799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862799 -390.40615 -390.40615 142.61478 194.40145 -0.63476944 234.07767 -390.40615 0 1862800 -390.40618 -390.40618 -64.826256 -32.313481 -151.87383 -10.291451 -390.40618 0 1862900 -390.40666 -390.40666 -0.58550874 -2.897439 -5.6890303 6.829943 -390.40666 0 1863000 -390.40666 -390.40666 0.33648005 -0.24107065 0.82312679 0.42738401 -390.40666 0 1863100 -390.40666 -390.40666 0.022990971 0.048996282 0.0045806349 0.015395995 -390.40666 0 1863200 -390.40666 -390.40666 -0.0062097056 0.011077938 -0.055319058 0.025612003 -390.40666 0 1863300 -390.40666 -390.40666 -0.00051983021 0.0052627868 -0.0077150488 0.00089277134 -390.40666 0 1863400 -390.40666 -390.40666 -0.00016386455 -0.0001041978 -0.00022652205 -0.00016087381 -390.40666 0 1863500 -390.40666 -390.40666 -9.9879906e-06 -9.6731052e-06 -4.0937001e-05 2.0646134e-05 -390.40666 0 1863600 -390.40666 -390.40666 5.9169277e-08 -1.3281739e-07 1.9161481e-07 1.1871042e-07 -390.40666 0 1863650 -390.40666 -390.40666 -4.4292172e-10 1.2536034e-10 -8.800997e-10 -5.7402579e-10 -390.40666 0 Loop time of 1.32239 on 1 procs for 851 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.406149782 -390.40665867 -390.40665867 Force two-norm initial, final = 0.366065 6.76911e-12 Force max component initial, final = 0.278412 1.5054e-12 Final line search alpha, max atom move = 1 1.5054e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 87.11 Neigh | 0.025713 | 0.025713 | 0.025713 | 0.0 | 1.94 Comm | 0.023929 | 0.023929 | 0.023929 | 0.0 | 1.81 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.07 Other | | 0.1196 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 38 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 : 1863650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863650 -390.3986 -390.3986 170.9086 249.06445 7.3494225 256.31194 -390.3986 0 1863700 -390.39928 -390.39928 -4.7250249 -17.009265 9.2492629 -6.4150725 -390.39928 0 1863800 -390.39933 -390.39933 1.7403437 2.2460696 1.3644677 1.6104938 -390.39933 0 1863900 -390.39934 -390.39934 0.15091502 0.042802389 0.10690835 0.30303431 -390.39934 0 1864000 -390.39934 -390.39934 0.20366118 0.30191356 0.12536548 0.1837045 -390.39934 0 1864100 -390.39934 -390.39934 -0.094237123 -0.099029257 -0.020382396 -0.16329971 -390.39934 0 1864200 -390.39934 -390.39934 0.0007261387 -0.00067623316 6.2045857e-05 0.0027926034 -390.39934 0 1864300 -390.39934 -390.39934 -0.00037795062 -0.0015907806 0.00027962517 0.00017730359 -390.39934 0 1864400 -390.39934 -390.39934 9.6771632e-08 4.0543087e-07 4.7586e-07 -5.9097598e-07 -390.39934 0 1864459 -390.39934 -390.39934 -3.3150078e-09 -5.4570997e-08 7.5727885e-10 4.3868695e-08 -390.39934 0 Loop time of 1.13284 on 1 procs for 809 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.398604244 -390.3993358 -390.3993358 Force two-norm initial, final = 0.429711 1.13022e-10 Force max component initial, final = 0.304924 6.49215e-11 Final line search alpha, max atom move = 1 6.49215e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93874 | 0.93874 | 0.93874 | 0.0 | 82.87 Neigh | 0.04052 | 0.04052 | 0.04052 | 0.0 | 3.58 Comm | 0.024578 | 0.024578 | 0.024578 | 0.0 | 2.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.08 Other | | 0.1279 | | | 11.29 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1864459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864459 -390.39909 -390.39909 107.60425 165.52491 12.459587 144.82826 -390.39909 0 1864500 -390.39931 -390.39931 -1.5827711 -1.3411297 -2.1328863 -1.2742974 -390.39931 0 1864600 -390.39934 -390.39934 -0.060013921 -0.29349821 -0.075228176 0.18868462 -390.39934 0 1864700 -390.39934 -390.39934 -0.021224754 -0.033681537 -0.0097515128 -0.020241211 -390.39934 0 1864800 -390.39934 -390.39934 -0.0049987282 -0.005458863 -0.0038289814 -0.0057083402 -390.39934 0 1864900 -390.39934 -390.39934 -4.5196498e-08 4.0803874e-06 1.6364048e-06 -5.8523817e-06 -390.39934 0 1865000 -390.39934 -390.39934 -2.1705198e-07 -2.365646e-07 -2.3318786e-07 -1.8140349e-07 -390.39934 0 1865042 -390.39934 -390.39934 -8.2695589e-09 -1.8680969e-08 9.9578404e-09 -1.6085548e-08 -390.39934 0 Loop time of 0.767815 on 1 procs for 583 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.399086988 -390.399337018 -390.399337018 Force two-norm initial, final = 0.263753 3.39812e-11 Force max component initial, final = 0.196975 2.22309e-11 Final line search alpha, max atom move = 1 2.22309e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65329 | 0.65329 | 0.65329 | 0.0 | 85.08 Neigh | 0.016384 | 0.016384 | 0.016384 | 0.0 | 2.13 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 2.19 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.08054 | | | 10.49 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: 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 = 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 : 1865042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865042 -390.40701 -390.40701 -48.586712 -31.84681 1.111401 -115.02473 -390.40701 0 1865100 -390.40755 -390.40755 -9.7961276 -15.834449 -15.668215 2.1142819 -390.40755 0 1865200 -390.40761 -390.40761 -3.0556638 -1.6944258 -2.5099619 -4.9626037 -390.40761 0 1865300 -390.40761 -390.40761 -1.1174069 -1.0711593 -1.5241729 -0.75688847 -390.40761 0 1865400 -390.40761 -390.40761 -0.010694454 -0.013431039 0.056403911 -0.075056234 -390.40761 0 1865500 -390.40761 -390.40761 0.0011373585 0.00058375678 0.001574246 0.0012540726 -390.40761 0 1865600 -390.40761 -390.40761 0.00032661113 0.00032305706 0.00037674399 0.00028003234 -390.40761 0 1865700 -390.40761 -390.40761 4.1826837e-05 3.1195179e-05 3.9147796e-05 5.5137535e-05 -390.40761 0 1865800 -390.40761 -390.40761 -1.7787597e-06 -1.4531159e-06 -1.4122715e-06 -2.4708916e-06 -390.40761 0 1865900 -390.40761 -390.40761 -8.1966057e-09 -8.4464361e-09 -1.0485881e-08 -5.6574996e-09 -390.40761 0 1865997 -390.40761 -390.40761 1.3729818e-09 1.7441679e-09 9.8425308e-10 1.3905242e-09 -390.40761 0 Loop time of 1.44465 on 1 procs for 955 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.407006511 -390.407608145 -390.407608145 Force two-norm initial, final = 0.152354 3.76868e-12 Force max component initial, final = 0.136907 2.07567e-12 Final line search alpha, max atom move = 1 2.07567e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 83.18 Neigh | 0.091523 | 0.091523 | 0.091523 | 0.0 | 6.34 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 2.61 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.07 Other | | 0.1125 | | | 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: 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 = 72 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 : 1865997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865997 -390.42749 -390.42749 -163.19713 -142.08153 -17.559137 -329.95072 -390.42749 0 1866000 -390.42763 -390.42763 151.05508 144.55251 29.079584 279.53315 -390.42763 0 1866100 -390.43035 -390.43035 -19.988659 -61.407373 21.874521 -20.433126 -390.43035 0 1866200 -390.43048 -390.43048 0.37420322 0.21806291 1.1742884 -0.26974164 -390.43048 0 1866300 -390.43048 -390.43048 0.96147148 -0.26094329 2.1595299 0.98582789 -390.43048 0 1866400 -390.43048 -390.43048 0.00033478972 -0.0013489414 -0.032122903 0.034476214 -390.43048 0 1866500 -390.43048 -390.43048 -0.025823027 -0.014157153 -0.043227982 -0.020083946 -390.43048 0 1866600 -390.43048 -390.43048 -0.0043583737 -0.014651899 0.010845786 -0.0092690085 -390.43048 0 1866700 -390.43048 -390.43048 -0.00026588916 -1.0815112e-05 -0.0013840334 0.00059718106 -390.43048 0 1866800 -390.43048 -390.43048 7.6221434e-05 6.9454666e-05 6.5948937e-05 9.3260698e-05 -390.43048 0 1866900 -390.43048 -390.43048 -2.7868261e-06 -2.9496434e-06 -4.4690924e-06 -9.4174247e-07 -390.43048 0 1867000 -390.43048 -390.43048 4.1686885e-09 7.8152297e-08 -1.194563e-07 5.3810066e-08 -390.43048 0 1867100 -390.43048 -390.43048 1.6187491e-09 4.4015856e-09 -4.8378455e-09 5.2925073e-09 -390.43048 0 1867200 -390.43048 -390.43048 -2.0056111e-09 -2.1090517e-09 -2.1106187e-09 -1.797163e-09 -390.43048 0 1867205 -390.43048 -390.43048 -1.2582227e-10 5.6825299e-11 -5.9772775e-10 1.6343563e-10 -390.43048 0 Loop time of 1.71739 on 1 procs for 1208 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427492124 -390.430479404 -390.430479404 Force two-norm initial, final = 0.444846 1.50247e-12 Force max component initial, final = 0.392638 7.10804e-13 Final line search alpha, max atom move = 1 7.10804e-13 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4614 | 1.4614 | 1.4614 | 0.0 | 85.09 Neigh | 0.038328 | 0.038328 | 0.038328 | 0.0 | 2.23 Comm | 0.057669 | 0.057669 | 0.057669 | 0.0 | 3.36 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.08 Other | | 0.1584 | | | 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: 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 = 85 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 : 1867205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867205 -390.45912 -390.45912 -127.86471 -71.87123 -37.590495 -274.1324 -390.45912 0 1867300 -390.46056 -390.46056 4.9743201 4.7835054 4.0999673 6.0394877 -390.46056 0 1867400 -390.4606 -390.4606 0.66674174 -0.024526967 1.2322606 0.79249159 -390.4606 0 1867500 -390.4606 -390.4606 0.17090948 0.16087633 -0.093184198 0.44503629 -390.4606 0 1867600 -390.4606 -390.4606 0.24598899 0.31306133 0.24831797 0.17658767 -390.4606 0 1867700 -390.4606 -390.4606 0.073713587 0.02520124 0.04378291 0.15215661 -390.4606 0 1867800 -390.4606 -390.4606 0.010053792 0.0025531257 0.0023893475 0.025218903 -390.4606 0 1867900 -390.4606 -390.4606 0.06892974 0.10090052 0.015716902 0.090171799 -390.4606 0 1868000 -390.4606 -390.4606 -0.0047597496 -0.0042117619 -0.0052897098 -0.0047777772 -390.4606 0 1868100 -390.4606 -390.4606 -6.7769765e-06 -4.6091029e-06 -2.867458e-06 -1.2854368e-05 -390.4606 0 1868200 -390.4606 -390.4606 -5.2131935e-07 -1.375862e-06 1.7230938e-07 -3.6040546e-07 -390.4606 0 1868300 -390.4606 -390.4606 1.6946313e-08 4.195766e-08 -1.1721646e-07 1.2609774e-07 -390.4606 0 1868400 -390.4606 -390.4606 -3.6429038e-09 -1.176488e-08 -1.910126e-09 2.7462944e-09 -390.4606 0 1868402 -390.4606 -390.4606 -1.6221945e-09 -2.8590918e-10 -1.8046698e-09 -2.7760044e-09 -390.4606 0 Loop time of 1.73528 on 1 procs for 1197 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459119919 -390.460603785 -390.460603785 Force two-norm initial, final = 0.353633 6.74899e-12 Force max component initial, final = 0.326063 3.30215e-12 Final line search alpha, max atom move = 1 3.30215e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 81.00 Neigh | 0.038886 | 0.038886 | 0.038886 | 0.0 | 2.24 Comm | 0.034281 | 0.034281 | 0.034281 | 0.0 | 1.98 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.08 Other | | 0.255 | | | 14.69 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 84 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 : 1868402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868402 -390.48475 -390.48475 -74.903436 -16.886309 -48.457826 -159.36617 -390.48475 0 1868500 -390.48519 -390.48519 -19.697066 -46.350878 -14.194523 1.454202 -390.48519 0 1868600 -390.4852 -390.4852 0.063972432 0.056759681 0.094058566 0.041099049 -390.4852 0 1868700 -390.4852 -390.4852 0.039012026 0.041715345 0.0660207 0.0093000329 -390.4852 0 1868800 -390.4852 -390.4852 -0.0019083151 -0.0083277458 0.0021159059 0.00048689465 -390.4852 0 1868900 -390.4852 -390.4852 -1.0337111e-05 -0.00012466275 8.234426e-05 1.1307154e-05 -390.4852 0 1869000 -390.4852 -390.4852 -2.1227685e-06 -2.4083505e-06 -1.1144609e-06 -2.8454941e-06 -390.4852 0 1869100 -390.4852 -390.4852 -1.2843269e-07 1.224169e-08 -1.6830918e-07 -2.2923059e-07 -390.4852 0 1869200 -390.4852 -390.4852 2.0438537e-09 -3.1839375e-09 4.6721538e-09 4.6433447e-09 -390.4852 0 1869266 -390.4852 -390.4852 3.6725775e-09 5.2808121e-09 4.6788619e-09 1.0580586e-09 -390.4852 0 Loop time of 1.16197 on 1 procs for 864 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.484748233 -390.485195222 -390.485195222 Force two-norm initial, final = 0.206681 8.67145e-12 Force max component initial, final = 0.189502 6.27811e-12 Final line search alpha, max atom move = 1 6.27811e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 86.41 Neigh | 0.019477 | 0.019477 | 0.019477 | 0.0 | 1.68 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 2.18 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.09 Other | | 0.1119 | | | 9.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 1869266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869266 -390.49676 -390.49676 -12.688328 34.025453 -37.952227 -34.13821 -390.49676 0 1869300 -390.49678 -390.49678 -4.6690736 -2.4506523 -7.571649 -3.9849196 -390.49678 0 1869400 -390.49678 -390.49678 -0.28018566 -0.33646016 -0.47041735 -0.033679479 -390.49678 0 1869500 -390.49678 -390.49678 -0.063541989 -0.10379755 -0.038855363 -0.047973057 -390.49678 0 1869600 -390.49678 -390.49678 -0.050559481 -0.030103285 -0.025700058 -0.0958751 -390.49678 0 1869700 -390.49678 -390.49678 -0.0021251838 0.011144829 -0.016993589 -0.00052679094 -390.49678 0 1869800 -390.49678 -390.49678 1.470667e-05 1.2933463e-05 9.3785079e-06 2.1808039e-05 -390.49678 0 1869900 -390.49678 -390.49678 -1.4704028e-06 3.8679359e-07 -2.133522e-06 -2.6644799e-06 -390.49678 0 1870000 -390.49678 -390.49678 6.8312202e-09 -1.4939876e-08 1.0927189e-08 2.4506347e-08 -390.49678 0 1870100 -390.49678 -390.49678 2.3946242e-08 5.7985508e-08 2.6178485e-08 -1.2325265e-08 -390.49678 0 1870152 -390.49678 -390.49678 4.2486606e-09 -4.0477492e-09 7.873107e-09 8.920624e-09 -390.49678 0 Loop time of 1.11615 on 1 procs for 886 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.496760165 -390.49678414 -390.49678414 Force two-norm initial, final = 0.0739407 1.50598e-11 Force max component initial, final = 0.0451222 1.06061e-11 Final line search alpha, max atom move = 1 1.06061e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9751 | 0.9751 | 0.9751 | 0.0 | 87.36 Neigh | 0.0041234 | 0.0041234 | 0.0041234 | 0.0 | 0.37 Comm | 0.032707 | 0.032707 | 0.032707 | 0.0 | 2.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.09 Other | | 0.103 | | | 9.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1870152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870152 -390.49228 -390.49228 56.504571 85.334006 -21.111249 105.29095 -390.49228 0 1870200 -390.49247 -390.49247 2.6344659 5.3276609 -0.991259 3.5669959 -390.49247 0 1870300 -390.49248 -390.49248 2.5759091 6.5968146 0.20504162 0.92587119 -390.49248 0 1870400 -390.49248 -390.49248 1.512963 3.2421924 0.40880846 0.88788801 -390.49248 0 1870500 -390.49248 -390.49248 1.1302236 2.3579532 0.38219638 0.65052104 -390.49248 0 1870600 -390.49248 -390.49248 -0.11015505 0.018419589 -0.10921029 -0.23967446 -390.49248 0 1870700 -390.49248 -390.49248 -0.044451962 -0.0093430563 -0.0092691173 -0.11474371 -390.49248 0 1870800 -390.49248 -390.49248 -0.057701965 -0.027027793 -0.099750113 -0.04632799 -390.49248 0 1870895 -390.49248 -390.49248 -0.0098305144 -0.013223847 -0.009234255 -0.0070334408 -390.49248 0 Loop time of 1.00019 on 1 procs for 743 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492282095 -390.49248417 -390.49248417 Force two-norm initial, final = 0.167057 2.89442e-05 Force max component initial, final = 0.125179 1.57225e-05 Final line search alpha, max atom move = 1 1.57225e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84289 | 0.84289 | 0.84289 | 0.0 | 84.27 Neigh | 0.029973 | 0.029973 | 0.029973 | 0.0 | 3.00 Comm | 0.021082 | 0.021082 | 0.021082 | 0.0 | 2.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.08 Other | | 0.1053 | | | 10.53 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1870895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870895 -390.47221 -390.47221 98.974033 68.973743 -4.5293048 232.47766 -390.47221 0 1870900 -390.47269 -390.47269 62.236801 -29.102039 -156.24187 372.05432 -390.47269 0 1871000 -390.47323 -390.47323 -2.8246505 -1.1249596 -3.5569373 -3.7920545 -390.47323 0 1871100 -390.47324 -390.47324 0.066213761 -0.058506847 0.078206113 0.17894202 -390.47324 0 1871200 -390.47324 -390.47324 -0.084881537 -0.12523278 -0.034856559 -0.094555273 -390.47324 0 1871300 -390.47324 -390.47324 -0.062418909 -0.079052347 -0.047777456 -0.060426922 -390.47324 0 1871400 -390.47324 -390.47324 -0.0089543509 -0.0084910826 -0.0092234267 -0.0091485435 -390.47324 0 1871440 -390.47324 -390.47324 -0.011433694 0.0067254337 -0.031005077 -0.010021439 -390.47324 0 Loop time of 0.796585 on 1 procs for 545 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472213765 -390.473244729 -390.473244729 Force two-norm initial, final = 0.299906 4.13085e-05 Force max component initial, final = 0.276421 3.68759e-05 Final line search alpha, max atom move = 1 3.68759e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6529 | 0.6529 | 0.6529 | 0.0 | 81.96 Neigh | 0.063016 | 0.063016 | 0.063016 | 0.0 | 7.91 Comm | 0.032498 | 0.032498 | 0.032498 | 0.0 | 4.08 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.08 Other | | 0.04739 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 50 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 : 1871440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871440 -390.44125 -390.44125 136.5824 70.451688 8.7284245 330.5671 -390.44125 0 1871500 -390.44322 -390.44322 -17.417712 -33.293661 -1.5338341 -17.425641 -390.44322 0 1871600 -390.44329 -390.44329 0.51560747 -4.289503 3.843095 1.9932305 -390.44329 0 1871700 -390.44329 -390.44329 -1.2191239 -0.85394804 -0.52746435 -2.2759592 -390.44329 0 1871800 -390.44329 -390.44329 -0.23898922 -0.094207808 -0.41115494 -0.21160491 -390.44329 0 1871900 -390.44329 -390.44329 -0.0018692491 0.0017022249 -0.0120412 0.0047312281 -390.44329 0 1872000 -390.44329 -390.44329 -0.019032892 -0.012080131 -0.021835043 -0.023183501 -390.44329 0 1872100 -390.44329 -390.44329 -9.6107014e-05 -3.6576436e-05 -0.00033297924 8.1234638e-05 -390.44329 0 1872200 -390.44329 -390.44329 -5.0445103e-07 -2.384386e-06 -2.5635882e-06 3.4346211e-06 -390.44329 0 1872300 -390.44329 -390.44329 -6.4619819e-09 -4.1462965e-08 1.2548682e-08 9.528337e-09 -390.44329 0 1872366 -390.44329 -390.44329 1.181364e-09 5.6501359e-10 2.0661638e-09 9.1291457e-10 -390.44329 0 Loop time of 1.627 on 1 procs for 926 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441251688 -390.443294246 -390.443294246 Force two-norm initial, final = 0.42008 3.773e-12 Force max component initial, final = 0.393144 2.45812e-12 Final line search alpha, max atom move = 1 2.45812e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 87.80 Neigh | 0.034025 | 0.034025 | 0.034025 | 0.0 | 2.09 Comm | 0.04841 | 0.04841 | 0.04841 | 0.0 | 2.98 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.06 Other | | 0.1149 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 72 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 : 1872366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872366 -390.40318 -390.40318 126.23234 54.61509 -16.001237 340.08316 -390.40318 0 1872400 -390.40521 -390.40521 4.6604212 -12.18832 15.959774 10.209809 -390.40521 0 1872500 -390.40536 -390.40536 6.2860148 2.9417234 6.4593265 9.4569944 -390.40536 0 1872600 -390.40537 -390.40537 3.3440979 2.5799798 4.2037044 3.2486094 -390.40537 0 1872700 -390.40537 -390.40537 0.15927746 0.16449678 0.16121174 0.15212385 -390.40537 0 1872800 -390.40537 -390.40537 0.020556148 0.011017064 0.036783775 0.013867605 -390.40537 0 1872900 -390.40537 -390.40537 0.002208557 0.010360811 -0.0025586802 -0.0011764597 -390.40537 0 1873000 -390.40537 -390.40537 0.00023941885 0.0013977519 -0.00074631149 6.6816106e-05 -390.40537 0 1873100 -390.40537 -390.40537 1.877507e-06 -0.000120732 0.00018354752 -5.7182992e-05 -390.40537 0 1873189 -390.40537 -390.40537 -3.0730197e-08 -2.6937108e-08 -3.3601173e-08 -3.1652309e-08 -390.40537 0 Loop time of 0.804653 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.403182972 -390.405370931 -390.405370931 Force two-norm initial, final = 0.431139 7.15878e-11 Force max component initial, final = 0.404586 3.9988e-11 Final line search alpha, max atom move = 1 3.9988e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67848 | 0.67848 | 0.67848 | 0.0 | 84.32 Neigh | 0.038556 | 0.038556 | 0.038556 | 0.0 | 4.79 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 2.73 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.11 Other | | 0.06458 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 94 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 : 1873189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873189 -390.35985 -390.35985 128.50084 13.476727 -18.145373 390.17116 -390.35985 0 1873200 -390.36237 -390.36237 37.450005 32.619209 -5.4577727 85.188579 -390.36237 0 1873300 -390.36302 -390.36302 2.9505577 -7.8031625 10.850782 5.8040534 -390.36302 0 1873400 -390.36306 -390.36306 0.40358465 0.70815559 1.4129551 -0.91035674 -390.36306 0 1873500 -390.36306 -390.36306 0.37504362 -0.28332482 0.77734976 0.63110591 -390.36306 0 1873600 -390.36306 -390.36306 -0.46623013 0.25541577 -0.59222277 -1.0618834 -390.36306 0 1873700 -390.36306 -390.36306 -0.18631562 -0.35173358 0.081972761 -0.28918605 -390.36306 0 1873800 -390.36306 -390.36306 -0.1491621 -0.051487069 -0.25134008 -0.14465915 -390.36306 0 1873900 -390.36306 -390.36306 0.0024081242 0.002270963 0.0023956978 0.0025577117 -390.36306 0 1874000 -390.36306 -390.36306 -1.5828513e-05 8.7594344e-06 -1.4676671e-05 -4.1568302e-05 -390.36306 0 1874100 -390.36306 -390.36306 3.0348371e-07 -2.5405361e-06 -1.6875088e-06 5.138496e-06 -390.36306 0 1874200 -390.36306 -390.36306 -2.0093826e-08 -9.2728137e-08 8.5407735e-09 2.3905885e-08 -390.36306 0 1874300 -390.36306 -390.36306 -1.743063e-08 -3.1444461e-10 -2.3592487e-08 -2.8384958e-08 -390.36306 0 1874380 -390.36306 -390.36306 -6.5753219e-10 -8.3842861e-11 -3.2199706e-09 1.3312169e-09 -390.36306 0 Loop time of 2.33531 on 1 procs for 1191 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.359849369 -390.363060354 -390.363060354 Force two-norm initial, final = 0.491861 4.84433e-12 Force max component initial, final = 0.464307 3.83319e-12 Final line search alpha, max atom move = 1 3.83319e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0554 | 2.0554 | 2.0554 | 0.0 | 88.01 Neigh | 0.043565 | 0.043565 | 0.043565 | 0.0 | 1.87 Comm | 0.034038 | 0.034038 | 0.034038 | 0.0 | 1.46 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.06 Other | | 0.2008 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874380 -390.31797 -390.31797 156.36217 -15.186989 12.75228 471.5212 -390.31797 0 1874400 -390.32249 -390.32249 -269.15676 -317.86323 -164.81008 -324.79696 -390.32249 0 1874500 -390.32323 -390.32323 -2.1472872 -0.47680791 -4.8058344 -1.1592192 -390.32323 0 1874600 -390.32324 -390.32324 0.29989711 0.33374885 0.87883904 -0.31289655 -390.32324 0 1874700 -390.32324 -390.32324 0.2987694 0.51614857 0.23651091 0.14364873 -390.32324 0 1874800 -390.32324 -390.32324 0.031092508 0.0089722098 0.097527253 -0.013221939 -390.32324 0 1874900 -390.32324 -390.32324 0.0096241125 0.010017922 0.023348065 -0.0044936495 -390.32324 0 1875000 -390.32324 -390.32324 0.022482811 0.02054159 0.00088357019 0.046023272 -390.32324 0 1875100 -390.32324 -390.32324 0.00083185344 0.00027042719 0.0014900237 0.00073510937 -390.32324 0 1875127 -390.32324 -390.32324 -0.0010084424 -0.0019478305 -0.0031273512 0.0020498545 -390.32324 0 Loop time of 1.1899 on 1 procs for 747 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.317965887 -390.323238608 -390.323238608 Force two-norm initial, final = 0.596066 7.30533e-06 Force max component initial, final = 0.561303 3.72431e-06 Final line search alpha, max atom move = 1 3.72431e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 85.45 Neigh | 0.026186 | 0.026186 | 0.026186 | 0.0 | 2.20 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 1.79 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.1246 | | | 10.47 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 58 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 : 1875127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875127 -390.28437 -390.28437 157.41032 -9.4921908 37.853515 443.86962 -390.28437 0 1875200 -390.28887 -390.28887 -5.8896441 -6.1104908 -5.7484036 -5.8100379 -390.28887 0 1875300 -390.28893 -390.28893 0.0290795 1.1150625 -0.14961894 -0.87820507 -390.28893 0 1875400 -390.28893 -390.28893 0.24142119 0.17873933 0.15555967 0.38996456 -390.28893 0 1875500 -390.28893 -390.28893 -0.078499008 -0.1176084 -0.12270959 0.0048209625 -390.28893 0 1875600 -390.28893 -390.28893 0.0030337222 0.041589126 0.053229446 -0.085717405 -390.28893 0 1875700 -390.28893 -390.28893 0.00572533 0.003935242 -0.0096285259 0.022869274 -390.28893 0 1875800 -390.28893 -390.28893 -0.0081820303 -0.013128968 -0.01448329 0.0030661679 -390.28893 0 1875900 -390.28893 -390.28893 -2.5965187e-06 3.633302e-05 6.4819989e-06 -5.0604575e-05 -390.28893 0 1875968 -390.28893 -390.28893 -1.4014985e-06 -1.5447768e-06 -1.3510466e-06 -1.308672e-06 -390.28893 0 Loop time of 1.29573 on 1 procs for 841 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.284371301 -390.288930021 -390.288930021 Force two-norm initial, final = 0.567064 2.92044e-09 Force max component initial, final = 0.528629 1.84078e-09 Final line search alpha, max atom move = 1 1.84078e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1495 | 1.1495 | 1.1495 | 0.0 | 88.71 Neigh | 0.034688 | 0.034688 | 0.034688 | 0.0 | 2.68 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 1.83 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.07 Other | | 0.08673 | | | 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 44 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 : 1875968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875968 -390.25067 -390.25067 125.29915 42.200405 26.630025 307.06703 -390.25067 0 1876000 -390.25299 -390.25299 7.8673041 7.8972147 13.213309 2.4913888 -390.25299 0 1876100 -390.25307 -390.25307 -1.6048332 -2.7701138 -0.97407137 -1.0703146 -390.25307 0 1876200 -390.25307 -390.25307 -0.594936 -0.82028593 0.11744241 -1.0819645 -390.25307 0 1876300 -390.25307 -390.25307 -0.24783807 -0.035738144 -0.22403316 -0.4837429 -390.25307 0 1876400 -390.25307 -390.25307 -0.2052985 -0.094432874 -0.30436945 -0.21709319 -390.25307 0 1876500 -390.25307 -390.25307 -0.24741467 -0.33701545 -0.35199069 -0.053237867 -390.25307 0 1876600 -390.25307 -390.25307 -0.12427427 -0.17278228 -0.19314919 -0.0068913313 -390.25307 0 1876700 -390.25307 -390.25307 -0.023167302 -0.026933962 -0.020405867 -0.022162078 -390.25307 0 1876800 -390.25307 -390.25307 -0.046271684 -0.032934827 -0.071888972 -0.033991253 -390.25307 0 1876900 -390.25307 -390.25307 -0.039485917 -0.015511915 -0.05348402 -0.049461815 -390.25307 0 1877000 -390.25307 -390.25307 -0.01264385 -0.015883935 -0.023497005 0.0014493914 -390.25307 0 1877100 -390.25307 -390.25307 -0.00080550369 0.0056577002 -0.010866203 0.0027919916 -390.25307 0 1877200 -390.25307 -390.25307 -0.00013260806 -0.00016413843 -7.323864e-05 -0.00016044711 -390.25307 0 1877300 -390.25307 -390.25307 -2.4135443e-07 9.4900573e-07 -5.9693197e-06 4.2962507e-06 -390.25307 0 1877400 -390.25307 -390.25307 -3.4295221e-08 5.799967e-08 -7.8245675e-08 -8.2639658e-08 -390.25307 0 1877500 -390.25307 -390.25307 1.1584421e-08 8.020784e-09 6.4550448e-09 2.0277434e-08 -390.25307 0 1877520 -390.25307 -390.25307 1.6099682e-09 2.3276888e-09 8.5883239e-10 1.6433833e-09 -390.25307 0 Loop time of 2.83657 on 1 procs for 1552 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.250672892 -390.253071021 -390.253071021 Force two-norm initial, final = 0.402814 5.45545e-12 Force max component initial, final = 0.365839 2.77406e-12 Final line search alpha, max atom move = 1 2.77406e-12 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.502 | 2.502 | 2.502 | 0.0 | 88.21 Neigh | 0.027662 | 0.027662 | 0.027662 | 0.0 | 0.98 Comm | 0.071044 | 0.071044 | 0.071044 | 0.0 | 2.50 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.06 Other | | 0.2337 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 59 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 : 1877520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877520 -390.20999 -390.20999 158.64166 97.734069 37.048637 341.14227 -390.20999 0 1877600 -390.21256 -390.21256 -36.568973 -39.155451 -13.159211 -57.392259 -390.21256 0 1877700 -390.21258 -390.21258 -0.8107134 -0.52888071 -0.3396809 -1.5635786 -390.21258 0 1877800 -390.21258 -390.21258 -0.13255445 -0.17386957 -0.16920593 -0.054587855 -390.21258 0 1877900 -390.21258 -390.21258 -0.95709001 -1.124803 -1.0052454 -0.74122165 -390.21258 0 1878000 -390.21258 -390.21258 0.15914283 0.18415058 0.10881661 0.1844613 -390.21258 0 1878100 -390.21258 -390.21258 -0.019728412 -0.021701448 -0.028742021 -0.0087417684 -390.21258 0 1878200 -390.21258 -390.21258 -0.00048188787 -0.00062675898 -0.00028786073 -0.00053104391 -390.21258 0 1878300 -390.21258 -390.21258 -1.5434463e-05 -1.3753358e-05 -1.1147116e-05 -2.1402915e-05 -390.21258 0 1878400 -390.21258 -390.21258 -9.3779568e-09 -1.7472722e-08 -7.4332429e-09 -3.2279059e-09 -390.21258 0 1878472 -390.21258 -390.21258 2.41353e-09 3.0225863e-09 1.2846433e-09 2.9333604e-09 -390.21258 0 Loop time of 1.43563 on 1 procs for 952 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.209987921 -390.212577682 -390.212577682 Force two-norm initial, final = 0.455135 5.48781e-12 Force max component initial, final = 0.406535 3.60305e-12 Final line search alpha, max atom move = 1 3.60305e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 81.15 Neigh | 0.07465 | 0.07465 | 0.07465 | 0.0 | 5.20 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.07 Other | | 0.1539 | | | 10.72 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1878472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878472 -390.16595 -390.16595 208.23299 136.66672 52.987059 435.04521 -390.16595 0 1878500 -390.1693 -390.1693 -18.708591 -69.573466 89.183468 -75.735777 -390.1693 0 1878600 -390.16953 -390.16953 -0.2264249 -0.25052609 0.14061398 -0.56936258 -390.16953 0 1878700 -390.16953 -390.16953 0.58124603 1.7819084 0.10000418 -0.13817453 -390.16953 0 1878800 -390.16953 -390.16953 0.25093329 0.23098214 0.39386438 0.12795336 -390.16953 0 1878900 -390.16953 -390.16953 0.20140451 0.22292517 0.11608119 0.26520717 -390.16953 0 1879000 -390.16953 -390.16953 0.1716199 0.10815438 0.23549592 0.17120941 -390.16953 0 1879100 -390.16953 -390.16953 0.039095636 0.023057831 0.026163306 0.068065771 -390.16953 0 1879200 -390.16953 -390.16953 0.07852383 0.096914804 0.074799116 0.063857569 -390.16953 0 1879300 -390.16953 -390.16953 -0.015555564 -0.013758896 -0.018365933 -0.014541862 -390.16953 0 1879400 -390.16953 -390.16953 -7.6754053e-06 -2.920871e-05 -2.4755672e-06 8.6580609e-06 -390.16953 0 1879500 -390.16953 -390.16953 -4.2955611e-07 -3.1406891e-07 -5.3249387e-07 -4.4210556e-07 -390.16953 0 1879600 -390.16953 -390.16953 -1.0083779e-08 -5.5793355e-09 -1.972838e-08 -4.9436224e-09 -390.16953 0 1879676 -390.16953 -390.16953 1.4641448e-09 1.0636772e-09 2.2618903e-09 1.066867e-09 -390.16953 0 Loop time of 2.22448 on 1 procs for 1204 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.165954855 -390.169532572 -390.169532572 Force two-norm initial, final = 0.575878 3.66355e-12 Force max component initial, final = 0.518586 2.69709e-12 Final line search alpha, max atom move = 1 2.69709e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9526 | 1.9526 | 1.9526 | 0.0 | 87.78 Neigh | 0.025972 | 0.025972 | 0.025972 | 0.0 | 1.17 Comm | 0.073099 | 0.073099 | 0.073099 | 0.0 | 3.29 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.07 Other | | 0.171 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 46 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 : 1879676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879676 -390.12481 -390.12481 254.22951 171.22725 61.427713 530.03358 -390.12481 0 1879700 -390.12912 -390.12912 32.745695 -1.0994727 49.969002 49.367556 -390.12912 0 1879800 -390.12971 -390.12971 -1.6194416 -2.2670234 -1.2861125 -1.305189 -390.12971 0 1879900 -390.12971 -390.12971 -0.49639312 -0.54032641 0.21861065 -1.1674636 -390.12971 0 1880000 -390.12971 -390.12971 -0.70173177 -1.2208746 -1.2295774 0.34525668 -390.12971 0 1880100 -390.12971 -390.12971 0.77226558 0.8308201 0.81680024 0.6691764 -390.12971 0 1880200 -390.12971 -390.12971 -0.032768287 -0.055511463 -0.069100001 0.026306602 -390.12971 0 1880300 -390.12971 -390.12971 -0.05622424 -0.1290638 -0.010095403 -0.029513517 -390.12971 0 1880400 -390.12971 -390.12971 -0.0018797375 0.0146193 -0.010099928 -0.010158585 -390.12971 0 1880500 -390.12971 -390.12971 0.00083317442 0.0027660061 -0.0020712299 0.0018047471 -390.12971 0 1880600 -390.12971 -390.12971 0.00054509643 0.00068262626 0.0004813009 0.00047136213 -390.12971 0 1880700 -390.12971 -390.12971 0.00027503496 0.00019603335 0.00030359028 0.00032548125 -390.12971 0 1880800 -390.12971 -390.12971 2.3485699e-07 7.7588544e-07 -8.0012301e-07 7.2880854e-07 -390.12971 0 1880900 -390.12971 -390.12971 1.0943476e-09 4.4286865e-10 7.7682174e-10 2.0633525e-09 -390.12971 0 1880951 -390.12971 -390.12971 -6.5504972e-10 -1.3461891e-10 -7.3558421e-10 -1.094946e-09 -390.12971 0 Loop time of 2.67098 on 1 procs for 1275 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.124812597 -390.129709624 -390.129709624 Force two-norm initial, final = 0.694851 2.09567e-12 Force max component initial, final = 0.632062 1.30585e-12 Final line search alpha, max atom move = 1 1.30585e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.236 | 2.236 | 2.236 | 0.0 | 83.71 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 4.17 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 4.64 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.06 Other | | 0.1978 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 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 : 1880951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880951 -390.09421 -390.09421 278.43176 203.57803 53.725615 577.99164 -390.09421 0 1881000 -390.09963 -390.09963 -12.842361 -0.69031804 -34.175434 -3.6613304 -390.09963 0 1881100 -390.09992 -390.09992 1.4277245 2.826636 1.5271755 -0.070638133 -390.09992 0 1881200 -390.09992 -390.09992 -0.98901913 -0.61463059 -0.15959163 -2.1928352 -390.09992 0 1881300 -390.09992 -390.09992 -0.7883623 -0.65169555 -1.4510336 -0.26235778 -390.09992 0 1881400 -390.09992 -390.09992 -0.78306192 -0.28742597 -1.0929448 -0.96881504 -390.09992 0 1881500 -390.09992 -390.09992 -0.29882205 -0.25976847 -0.53649941 -0.10019827 -390.09992 0 1881600 -390.09992 -390.09992 -0.32534568 0.088733143 -0.35892337 -0.70584682 -390.09992 0 1881700 -390.09992 -390.09992 -0.023142673 0.0046361669 -0.11496526 0.04090108 -390.09992 0 1881800 -390.09992 -390.09992 -0.0037562994 -0.0053203298 -0.0069632785 0.0010147101 -390.09992 0 1881900 -390.09992 -390.09992 -0.00020019046 -0.00013397321 0.000489178 -0.00095577618 -390.09992 0 1882000 -390.09992 -390.09992 2.6715789e-06 7.2675618e-06 -9.2821097e-06 1.0029285e-05 -390.09992 0 1882100 -390.09992 -390.09992 -2.0518392e-08 -6.2443667e-09 -2.1041404e-08 -3.4269406e-08 -390.09992 0 1882151 -390.09992 -390.09992 -4.1525206e-08 -3.9869958e-08 -4.6141377e-08 -3.8564282e-08 -390.09992 0 Loop time of 2.01326 on 1 procs for 1200 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.094208497 -390.099923906 -390.099923906 Force two-norm initial, final = 0.756623 8.73938e-11 Force max component initial, final = 0.689616 5.50891e-11 Final line search alpha, max atom move = 1 5.50891e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7314 | 1.7314 | 1.7314 | 0.0 | 86.00 Neigh | 0.047136 | 0.047136 | 0.047136 | 0.0 | 2.34 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 1.94 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.07 Other | | 0.194 | | | 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: 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 = 90 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 : 1882151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882151 -390.07839 -390.07839 258.353 216.81517 29.954338 528.2895 -390.07839 0 1882200 -390.08282 -390.08282 -10.26702 0.97400346 -25.52629 -6.2487727 -390.08282 0 1882300 -390.08315 -390.08315 -2.1340681 -2.7604106 -1.6156089 -2.0261849 -390.08315 0 1882400 -390.08316 -390.08316 1.4326076 2.0939936 0.75910044 1.4447288 -390.08316 0 1882500 -390.08316 -390.08316 0.5366474 0.64796388 1.0726248 -0.11064651 -390.08316 0 1882600 -390.08316 -390.08316 0.2417595 0.43233672 0.35571551 -0.062773739 -390.08316 0 1882700 -390.08316 -390.08316 0.051124631 0.064856685 0.031710027 0.056807182 -390.08316 0 1882800 -390.08316 -390.08316 0.1165596 0.047340856 0.031675403 0.27066254 -390.08316 0 1882900 -390.08316 -390.08316 0.0013260515 0.037304095 0.0058013981 -0.039127339 -390.08316 0 1883000 -390.08316 -390.08316 0.00059805544 0.00044010826 0.00082810902 0.00052594905 -390.08316 0 1883100 -390.08316 -390.08316 -7.2488683e-06 -4.6027255e-06 -1.153404e-05 -5.6098397e-06 -390.08316 0 1883200 -390.08316 -390.08316 6.3708761e-07 8.0544536e-07 5.2666571e-07 5.7915177e-07 -390.08316 0 1883300 -390.08316 -390.08316 4.635575e-09 2.5012534e-09 8.6551612e-09 2.7503104e-09 -390.08316 0 1883381 -390.08316 -390.08316 2.452317e-10 -1.2760845e-11 1.4917505e-10 5.992809e-10 -390.08316 0 Loop time of 2.58079 on 1 procs for 1230 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.078387218 -390.083156898 -390.083156898 Force two-norm initial, final = 0.69994 1.31409e-12 Force max component initial, final = 0.630724 7.15552e-13 Final line search alpha, max atom move = 1 7.15552e-13 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1843 | 2.1843 | 2.1843 | 0.0 | 84.64 Neigh | 0.074454 | 0.074454 | 0.074454 | 0.0 | 2.88 Comm | 0.050874 | 0.050874 | 0.050874 | 0.0 | 1.97 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.06 Other | | 0.2694 | | | 10.44 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: 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 = 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 : 1883381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883381 -390.07394 -390.07394 195.37599 194.39676 2.7765182 388.95469 -390.07394 0 1883400 -390.07588 -390.07588 -10.004668 -13.509274 -16.420038 -0.084691854 -390.07588 0 1883500 -390.07644 -390.07644 -7.7102899 -7.8510421 -6.398502 -8.8813255 -390.07644 0 1883600 -390.07644 -390.07644 1.2326139 0.37371018 0.93953016 2.3846014 -390.07644 0 1883700 -390.07644 -390.07644 0.73046536 0.70380507 0.72465606 0.76293496 -390.07644 0 1883800 -390.07644 -390.07644 -0.1736672 -0.19328876 -0.208981 -0.11873184 -390.07644 0 1883900 -390.07644 -390.07644 -0.0030553177 -0.0068538725 -0.0067379649 0.0044258842 -390.07644 0 1884000 -390.07644 -390.07644 -4.9637104e-06 0.00016275126 -4.8387119e-05 -0.00012925527 -390.07644 0 1884100 -390.07644 -390.07644 -1.7551606e-06 -1.5289889e-06 -8.3137554e-05 7.9401061e-05 -390.07644 0 1884200 -390.07644 -390.07644 1.386656e-07 1.0270942e-07 1.5799334e-07 1.5529404e-07 -390.07644 0 1884300 -390.07644 -390.07644 2.8889329e-09 2.3632477e-09 4.4251947e-09 1.8783563e-09 -390.07644 0 1884399 -390.07644 -390.07644 -3.8221671e-09 -5.096617e-09 -1.8745538e-09 -4.4953305e-09 -390.07644 0 Loop time of 1.82514 on 1 procs for 1018 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073938087 -390.076443178 -390.076443178 Force two-norm initial, final = 0.530514 8.52783e-12 Force max component initial, final = 0.464665 6.09034e-12 Final line search alpha, max atom move = 1 6.09034e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5605 | 1.5605 | 1.5605 | 0.0 | 85.50 Neigh | 0.030379 | 0.030379 | 0.030379 | 0.0 | 1.66 Comm | 0.032342 | 0.032342 | 0.032342 | 0.0 | 1.77 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.07 Other | | 0.2004 | | | 10.98 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: 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 = 59 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 : 1884399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884399 -390.07392 -390.07392 109.63223 137.35734 -19.727425 211.26678 -390.07392 0 1884400 -390.07394 -390.07394 -65.575637 -47.750412 -137.90134 -11.075165 -390.07394 0 1884500 -390.0746 -390.0746 -1.8014147 4.8352859 -5.2682283 -4.9713016 -390.0746 0 1884600 -390.07462 -390.07462 -0.016366511 0.028601544 0.1318707 -0.20957178 -390.07462 0 1884700 -390.07462 -390.07462 0.019873023 -0.015352604 -0.0063062487 0.081277922 -390.07462 0 1884800 -390.07462 -390.07462 0.0034281732 0.0067122843 0.0022312335 0.0013410019 -390.07462 0 1884900 -390.07462 -390.07462 0.00044900707 0.00036278846 0.00068570881 0.00029852395 -390.07462 0 1885000 -390.07462 -390.07462 1.826051e-07 1.902519e-07 8.7931991e-08 2.6963142e-07 -390.07462 0 1885100 -390.07462 -390.07462 -1.6421793e-08 4.4801398e-09 7.2714403e-09 -6.1016961e-08 -390.07462 0 1885200 -390.07462 -390.07462 7.4608318e-10 1.1718824e-09 7.7798715e-11 9.8856845e-10 -390.07462 0 1885253 -390.07462 -390.07462 -6.6533098e-10 -3.0971116e-10 -7.1736777e-10 -9.68914e-10 -390.07462 0 Loop time of 1.67403 on 1 procs for 854 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073917776 -390.074617399 -390.074617399 Force two-norm initial, final = 0.307082 1.70082e-12 Force max component initial, final = 0.252506 1.15809e-12 Final line search alpha, max atom move = 1 1.15809e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 82.64 Neigh | 0.021147 | 0.021147 | 0.021147 | 0.0 | 1.26 Comm | 0.086472 | 0.086472 | 0.086472 | 0.0 | 5.17 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.06 Other | | 0.1818 | | | 10.86 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: 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 = 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 : 1885253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885253 -390.0745 -390.0745 14.819764 54.074334 -41.439947 31.824907 -390.0745 0 1885300 -390.07451 -390.07451 0.15983908 0.45090836 -0.050157079 0.078765972 -390.07451 0 1885400 -390.07451 -390.07451 0.022886381 0.025868884 0.01493574 0.027854519 -390.07451 0 1885500 -390.07451 -390.07451 0.0079049032 0.0073406192 0.0083633547 0.0080107357 -390.07451 0 1885600 -390.07451 -390.07451 0.00010615787 -0.00015023074 0.00019711813 0.00027158624 -390.07451 0 1885700 -390.07451 -390.07451 -1.6997325e-05 -1.2171349e-05 -2.1843346e-05 -1.697728e-05 -390.07451 0 1885800 -390.07451 -390.07451 6.862834e-09 -5.2117905e-08 3.1407379e-08 4.1299029e-08 -390.07451 0 1885838 -390.07451 -390.07451 6.0887939e-09 -4.2487568e-10 7.14242e-09 1.1548837e-08 -390.07451 0 Loop time of 1.17421 on 1 procs for 585 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074500761 -390.074511433 -390.074511433 Force two-norm initial, final = 0.0899702 2.05933e-11 Force max component initial, final = 0.0646457 1.38065e-11 Final line search alpha, max atom move = 1 1.38065e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99916 | 0.99916 | 0.99916 | 0.0 | 85.09 Neigh | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.09 Comm | 0.047546 | 0.047546 | 0.047546 | 0.0 | 4.05 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.1256 | | | 10.70 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 1885838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885838 -390.07542 -390.07542 -79.984309 -33.250603 -60.83842 -145.86391 -390.07542 0 1885900 -390.07587 -390.07587 -1.4012568 1.389313 -1.2738098 -4.3192737 -390.07587 0 1886000 -390.07589 -390.07589 0.036072248 -0.2792926 -0.038224131 0.42573347 -390.07589 0 1886100 -390.07589 -390.07589 0.024528993 0.030417087 0.029256996 0.013912896 -390.07589 0 1886200 -390.07589 -390.07589 0.00096792288 0.003545774 0.011064451 -0.011706456 -390.07589 0 1886300 -390.07589 -390.07589 -0.00069084125 -0.00022987216 -0.00059283758 -0.001249814 -390.07589 0 1886400 -390.07589 -390.07589 -0.00066065047 -0.00052280069 -0.00081352117 -0.00064562956 -390.07589 0 1886417 -390.07589 -390.07589 3.222923e-05 -0.00027516581 0.00011677481 0.00025507868 -390.07589 0 Loop time of 1.01601 on 1 procs for 579 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075418145 -390.075893808 -390.075893808 Force two-norm initial, final = 0.198895 5.39762e-07 Force max component initial, final = 0.174384 3.28902e-07 Final line search alpha, max atom move = 1 3.28902e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87029 | 0.87029 | 0.87029 | 0.0 | 85.66 Neigh | 0.03375 | 0.03375 | 0.03375 | 0.0 | 3.32 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 1.65 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.0944 | | | 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: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 56 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 : 1886417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886417 -390.0796 -390.0796 -166.38953 -100.90002 -76.249145 -322.01942 -390.0796 0 1886500 -390.08169 -390.08169 3.3977249 1.9474033 1.3120541 6.9337173 -390.08169 0 1886600 -390.08173 -390.08173 -1.3459783 -0.99463698 -2.0095909 -1.0337071 -390.08173 0 1886700 -390.08174 -390.08174 0.15723992 1.1465644 0.89705262 -1.5718972 -390.08174 0 1886800 -390.08174 -390.08174 -1.2696751 -1.0765843 -1.6438169 -1.088624 -390.08174 0 1886900 -390.08174 -390.08174 0.064443885 0.054437338 0.072229621 0.066664695 -390.08174 0 1887000 -390.08174 -390.08174 0.024432722 0.031881405 0.027353848 0.014062912 -390.08174 0 1887100 -390.08174 -390.08174 -0.00017406775 -0.00014282756 -0.00012680527 -0.00025257044 -390.08174 0 1887200 -390.08174 -390.08174 1.238122e-06 -1.9355709e-06 1.4343849e-06 4.2155518e-06 -390.08174 0 1887300 -390.08174 -390.08174 2.9144858e-08 -8.6309992e-08 4.6927648e-08 1.2681692e-07 -390.08174 0 1887323 -390.08174 -390.08174 -3.9129469e-09 -6.0891904e-09 -3.3053951e-09 -2.3442551e-09 -390.08174 0 Loop time of 1.18306 on 1 procs for 906 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.079603626 -390.081735581 -390.081735581 Force two-norm initial, final = 0.424422 1.07654e-11 Force max component initial, final = 0.384906 7.27553e-12 Final line search alpha, max atom move = 1 7.27553e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0114 | 1.0114 | 1.0114 | 0.0 | 85.49 Neigh | 0.044689 | 0.044689 | 0.044689 | 0.0 | 3.78 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 2.32 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.09 Other | | 0.09815 | | | 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: 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 = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887323 -390.093 -390.093 -244.00674 -153.62267 -93.921661 -484.4759 -390.093 0 1887400 -390.09751 -390.09751 43.217158 32.039171 55.437109 42.175194 -390.09751 0 1887500 -390.09762 -390.09762 -1.1667524 -3.0537444 0.36151093 -0.80802373 -390.09762 0 1887600 -390.09762 -390.09762 -1.1042767 -1.5586661 -2.1178253 0.3636614 -390.09762 0 1887700 -390.09762 -390.09762 -0.83311518 -0.79315515 -0.64750233 -1.058688 -390.09762 0 1887800 -390.09762 -390.09762 -0.25430237 -1.1305444 0.16899106 0.19864625 -390.09762 0 1887900 -390.09762 -390.09762 -0.033212216 -0.049764041 -0.096170473 0.046297867 -390.09762 0 1888000 -390.09762 -390.09762 -0.23429706 -0.22905089 -0.31837142 -0.15546888 -390.09762 0 1888100 -390.09762 -390.09762 -0.05774621 -0.077590246 -0.042850947 -0.052797438 -390.09762 0 1888200 -390.09762 -390.09762 0.022211476 -0.021219343 0.02973846 0.058115311 -390.09762 0 1888243 -390.09762 -390.09762 0.00596744 0.011674734 -0.0057633323 0.011990918 -390.09762 0 Loop time of 1.78356 on 1 procs for 920 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.092996605 -390.097622183 -390.097622183 Force two-norm initial, final = 0.633303 2.24222e-05 Force max component initial, final = 0.578834 1.43249e-05 Final line search alpha, max atom move = 1 1.43249e-05 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 84.95 Neigh | 0.047252 | 0.047252 | 0.047252 | 0.0 | 2.65 Comm | 0.06261 | 0.06261 | 0.06261 | 0.0 | 3.51 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.06 Other | | 0.1573 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 68 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 : 1888243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888243 -390.12166 -390.12166 -298.83329 -189.57613 -110.13869 -596.78504 -390.12166 0 1888300 -390.12762 -390.12762 24.513147 18.806393 22.038657 32.694392 -390.12762 0 1888400 -390.12801 -390.12801 -1.4618595 -1.0669475 2.5316605 -5.8502913 -390.12801 0 1888500 -390.12801 -390.12801 -0.21289342 0.40512782 0.19789245 -1.2417005 -390.12801 0 1888600 -390.12801 -390.12801 -1.3454928 1.3844203 -3.4154411 -2.0054575 -390.12801 0 1888700 -390.12801 -390.12801 -0.10016003 -0.20160167 -0.048941087 -0.049937344 -390.12801 0 1888800 -390.12801 -390.12801 -0.022145778 0.013998075 -0.047812243 -0.032623167 -390.12801 0 1888900 -390.12801 -390.12801 -0.0023020147 -0.00084629668 -0.0031602183 -0.0028995291 -390.12801 0 1888920 -390.12801 -390.12801 -0.0026304701 0.00039164435 -0.0063828874 -0.0019001673 -390.12801 0 Loop time of 1.43336 on 1 procs for 677 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.121657682 -390.128008723 -390.128008723 Force two-norm initial, final = 0.779152 8.95492e-06 Force max component initial, final = 0.712563 7.61601e-06 Final line search alpha, max atom move = 1 7.61601e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2035 | 1.2035 | 1.2035 | 0.0 | 83.96 Neigh | 0.067959 | 0.067959 | 0.067959 | 0.0 | 4.74 Comm | 0.05243 | 0.05243 | 0.05243 | 0.0 | 3.66 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1085 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888920 -390.16607 -390.16607 -319.15628 -200.49483 -116.94264 -640.03136 -390.16607 0 1889000 -390.17217 -390.17217 1.5468328 -6.8277421 10.612507 0.85573397 -390.17217 0 1889100 -390.17232 -390.17232 5.9303941 4.132134 13.357865 0.30118306 -390.17232 0 1889200 -390.17233 -390.17233 -0.34414932 -0.36371295 -0.45460009 -0.21413492 -390.17233 0 1889300 -390.17233 -390.17233 -0.36499533 0.36427448 -1.9704344 0.51117387 -390.17233 0 1889400 -390.17233 -390.17233 0.12022597 0.1599583 0.15506269 0.045656906 -390.17233 0 1889500 -390.17233 -390.17233 0.024472796 0.086015038 -0.0067991499 -0.0057975006 -390.17233 0 1889600 -390.17233 -390.17233 0.010515319 0.033837202 -0.0039387297 0.0016474842 -390.17233 0 1889700 -390.17233 -390.17233 0.001259826 0.00070501562 0.0015630841 0.0015113784 -390.17233 0 1889800 -390.17233 -390.17233 -2.6693467e-05 -5.4699987e-05 5.9097603e-05 -8.4478017e-05 -390.17233 0 1889900 -390.17233 -390.17233 1.2382832e-05 -6.9112459e-05 -2.2708992e-05 0.00012896995 -390.17233 0 1890000 -390.17233 -390.17233 3.2294149e-08 1.5090886e-07 -9.9289789e-09 -4.409743e-08 -390.17233 0 1890100 -390.17233 -390.17233 -1.9162629e-08 -1.787258e-08 -1.2831421e-08 -2.6783886e-08 -390.17233 0 1890106 -390.17233 -390.17233 -3.3720502e-10 6.3307721e-10 5.2342193e-10 -2.1681142e-09 -390.17233 0 Loop time of 2.33033 on 1 procs for 1186 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.1660744 -390.17233466 -390.17233466 Force two-norm initial, final = 0.834553 4.13105e-12 Force max component initial, final = 0.763667 2.58667e-12 Final line search alpha, max atom move = 1 2.58667e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 80.63 Neigh | 0.16745 | 0.16745 | 0.16745 | 0.0 | 7.19 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 1.66 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0014932 | 0.0014932 | 0.0014932 | 0.0 | 0.06 Other | | 0.2436 | | | 10.45 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 112 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 : 1890106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890106 -390.22057 -390.22057 -304.20511 -187.84893 -107.63822 -617.12819 -390.22057 0 1890200 -390.22562 -390.22562 -5.4022852 -1.7168589 -13.473683 -1.0163141 -390.22562 0 1890300 -390.22563 -390.22563 -0.44802197 -0.56998538 -1.2428586 0.46877808 -390.22563 0 1890400 -390.22563 -390.22563 0.0039799847 -0.0025889671 -0.045772718 0.060301639 -390.22563 0 1890500 -390.22563 -390.22563 -0.0089215757 -0.005863963 -0.0083347505 -0.012566014 -390.22563 0 1890600 -390.22563 -390.22563 -0.029322782 -0.031891672 -0.01225501 -0.043821663 -390.22563 0 1890700 -390.22563 -390.22563 -0.009886799 -0.0051584597 -0.0082347946 -0.016267143 -390.22563 0 1890749 -390.22563 -390.22563 0.014525697 0.027554066 0.004757266 0.01126576 -390.22563 0 Loop time of 1.06567 on 1 procs for 643 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.220572523 -390.225633768 -390.225633768 Force two-norm initial, final = 0.801957 4.365e-05 Force max component initial, final = 0.735874 3.28407e-05 Final line search alpha, max atom move = 1 3.28407e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88242 | 0.88242 | 0.88242 | 0.0 | 82.80 Neigh | 0.053228 | 0.053228 | 0.053228 | 0.0 | 4.99 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 2.89 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.09837 | | | 9.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 72 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 : 1890749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890749 -390.27814 -390.27814 -263.38725 -155.48391 -82.298681 -552.37915 -390.27814 0 1890800 -390.2819 -390.2819 -35.097088 -30.957566 -28.214238 -46.119461 -390.2819 0 1890900 -390.28202 -390.28202 4.6375421 2.492852 5.1950527 6.2247217 -390.28202 0 1891000 -390.28203 -390.28203 -0.65223531 -0.96313965 -0.95181141 -0.041754864 -390.28203 0 1891100 -390.28203 -390.28203 -0.34721238 -0.47251829 -0.17455401 -0.39456483 -390.28203 0 1891200 -390.28203 -390.28203 -0.46587583 -0.11175544 -0.85390217 -0.4319699 -390.28203 0 1891296 -390.28203 -390.28203 -0.0074793286 -0.014801606 0.0051993613 -0.012835741 -390.28203 0 Loop time of 0.544537 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278139146 -390.282028428 -390.282028428 Force two-norm initial, final = 0.712112 2.74006e-05 Force max component initial, final = 0.658324 1.76338e-05 Final line search alpha, max atom move = 1 1.76338e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45536 | 0.45536 | 0.45536 | 0.0 | 83.62 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 5.15 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 2.87 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.10 Other | | 0.0449 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 1891296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891296 -390.33489 -390.33489 -226.97324 -103.27422 -60.434712 -517.21077 -390.33489 0 1891300 -390.33581 -390.33581 -572.4914 -733.56585 -844.75318 -139.15515 -390.33581 0 1891400 -390.3386 -390.3386 -5.1929931 -7.0981623 -4.5859395 -3.8948774 -390.3386 0 1891500 -390.33862 -390.33862 -0.035006056 0.062070511 0.019802468 -0.18689115 -390.33862 0 1891600 -390.33862 -390.33862 0.35966342 0.35826109 0.30959414 0.41113504 -390.33862 0 1891700 -390.33862 -390.33862 0.13683241 0.15939857 0.058712199 0.19238646 -390.33862 0 1891800 -390.33862 -390.33862 0.080154208 0.032656901 0.12206763 0.085738089 -390.33862 0 1891900 -390.33862 -390.33862 0.16869859 0.13197689 0.27295803 0.10116084 -390.33862 0 1892000 -390.33862 -390.33862 0.014711206 0.024586562 0.0081928683 0.011354188 -390.33862 0 1892100 -390.33862 -390.33862 0.00068746353 -0.019168728 0.0067864151 0.014444704 -390.33862 0 1892200 -390.33862 -390.33862 0.00029776726 0.00033021111 0.00033332336 0.00022976732 -390.33862 0 1892215 -390.33862 -390.33862 1.9344789e-05 8.0154194e-05 2.3981081e-07 -2.2359637e-05 -390.33862 0 Loop time of 1.045 on 1 procs for 919 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.334890505 -390.338616815 -390.338616815 Force two-norm initial, final = 0.654194 1.31877e-07 Force max component initial, final = 0.616154 9.54509e-08 Final line search alpha, max atom move = 1 9.54509e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88197 | 0.88197 | 0.88197 | 0.0 | 84.40 Neigh | 0.03165 | 0.03165 | 0.03165 | 0.0 | 3.03 Comm | 0.024846 | 0.024846 | 0.024846 | 0.0 | 2.38 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.09 Other | | 0.1054 | | | 10.08 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 82 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 : 1892215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892215 -390.39282 -390.39282 -231.71007 -38.075819 -62.546655 -594.50773 -390.39282 0 1892300 -390.39862 -390.39862 2.3101158 -15.286706 6.8159449 15.401108 -390.39862 0 1892400 -390.39876 -390.39876 -0.50478275 0.93835531 -0.66076345 -1.7919401 -390.39876 0 1892500 -390.39876 -390.39876 -1.400369 -1.1516417 -2.6290697 -0.42039559 -390.39876 0 1892600 -390.39876 -390.39876 -0.24526251 -0.1825125 -0.44224144 -0.11103358 -390.39876 0 1892700 -390.39876 -390.39876 -0.016787099 -0.0038792057 0.007263004 -0.053745094 -390.39876 0 1892800 -390.39876 -390.39876 -0.096400028 -0.17284853 -0.029656324 -0.086695225 -390.39876 0 1892900 -390.39876 -390.39876 -0.0087775219 0.00349901 -0.0095738993 -0.020257676 -390.39876 0 1893000 -390.39876 -390.39876 -1.6866765e-05 0.0016492557 -0.0011371461 -0.00056270991 -390.39876 0 1893004 -390.39876 -390.39876 -0.0031438729 -0.0017505557 -0.0037107681 -0.0039702947 -390.39876 0 Loop time of 1.0295 on 1 procs for 789 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.392818277 -390.398760392 -390.398760392 Force two-norm initial, final = 0.740272 6.87423e-06 Force max component initial, final = 0.70797 4.72862e-06 Final line search alpha, max atom move = 1 4.72862e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90321 | 0.90321 | 0.90321 | 0.0 | 87.73 Neigh | 0.025551 | 0.025551 | 0.025551 | 0.0 | 2.48 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 2.08 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.08 Other | | 0.07834 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1893004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893004 -390.46007 -390.46007 -225.1972 -26.660546 -41.664006 -607.26704 -390.46007 0 1893100 -390.46577 -390.46577 8.5132983 40.763705 -3.2439877 -11.979823 -390.46577 0 1893200 -390.46581 -390.46581 -1.5442035 -0.6951448 -4.4980651 0.56059941 -390.46581 0 1893300 -390.46581 -390.46581 -0.44836972 0.65109441 -1.5419099 -0.45429367 -390.46581 0 1893400 -390.46581 -390.46581 0.060441421 0.078927639 0.11131487 -0.0089182455 -390.46581 0 1893500 -390.46581 -390.46581 0.11629091 0.28627619 0.2175034 -0.15490686 -390.46581 0 1893600 -390.46581 -390.46581 0.0077149907 0.0023712194 0.012159331 0.0086144216 -390.46581 0 1893700 -390.46581 -390.46581 0.00030293769 0.0014702044 -0.0010628668 0.00050147545 -390.46581 0 1893785 -390.46581 -390.46581 9.1271218e-06 8.6193993e-06 1.181604e-05 6.9459263e-06 -390.46581 0 Loop time of 1.43357 on 1 procs for 781 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460074444 -390.465812436 -390.465812436 Force two-norm initial, final = 0.753756 1.94619e-08 Force max component initial, final = 0.722836 1.40583e-08 Final line search alpha, max atom move = 1 1.40583e-08 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 88.69 Neigh | 0.040119 | 0.040119 | 0.040119 | 0.0 | 2.80 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 1.46 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1001 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 1893785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893785 -390.52918 -390.52918 -181.79286 -44.466616 -6.0048527 -494.90712 -390.52918 0 1893800 -390.53207 -390.53207 -3.8586127 -63.64066 -36.665882 88.730704 -390.53207 0 1893900 -390.53264 -390.53264 -1.2408261 2.9326316 1.301097 -7.956207 -390.53264 0 1894000 -390.53265 -390.53265 0.080529891 0.40733372 -0.50810897 0.34236493 -390.53265 0 1894100 -390.53265 -390.53265 0.066978289 0.095770789 0.12187054 -0.016706464 -390.53265 0 1894200 -390.53265 -390.53265 -0.0068532451 -0.010503398 0.003982845 -0.014039182 -390.53265 0 1894290 -390.53265 -390.53265 0.011742873 0.011322603 0.0082610373 0.015644978 -390.53265 0 Loop time of 0.597858 on 1 procs for 505 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529177138 -390.532648077 -390.532648077 Force two-norm initial, final = 0.614404 2.50914e-05 Force max component initial, final = 0.588863 1.86186e-05 Final line search alpha, max atom move = 1 1.86186e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50119 | 0.50119 | 0.50119 | 0.0 | 83.83 Neigh | 0.033326 | 0.033326 | 0.033326 | 0.0 | 5.57 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 4.36 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.08 Other | | 0.0367 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 82 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 : 1894290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894290 -390.58959 -390.58959 -166.18281 -74.124916 -5.9277224 -418.49579 -390.58959 0 1894300 -390.59146 -390.59146 36.290719 -171.7864 272.43746 8.2211013 -390.59146 0 1894400 -390.59207 -390.59207 -9.7165357 -18.695269 -3.9393501 -6.5149876 -390.59207 0 1894500 -390.59211 -390.59211 -0.440022 -0.35498581 -0.64911856 -0.31596163 -390.59211 0 1894600 -390.59211 -390.59211 -0.17518836 -0.30819793 0.010535119 -0.22790227 -390.59211 0 1894700 -390.59211 -390.59211 0.081740763 0.19618529 -0.056554258 0.10559125 -390.59211 0 1894800 -390.59211 -390.59211 0.022066633 -0.069259535 0.12540263 0.010056806 -390.59211 0 1894900 -390.59211 -390.59211 0.077197189 0.066633114 0.052133968 0.11282449 -390.59211 0 1895000 -390.59211 -390.59211 0.092325229 0.099069749 0.052184597 0.12572134 -390.59211 0 1895100 -390.59211 -390.59211 0.00061807819 -0.00074641366 -0.0094662765 0.012066925 -390.59211 0 1895200 -390.59211 -390.59211 -0.000173376 -0.0002014834 -0.00019568851 -0.00012295608 -390.59211 0 1895300 -390.59211 -390.59211 -3.3099543e-06 -4.4732746e-06 1.8695653e-06 -7.3261536e-06 -390.59211 0 1895362 -390.59211 -390.59211 -6.8109356e-08 -1.0291894e-07 -9.8316762e-08 -3.0923632e-09 -390.59211 0 Loop time of 1.25176 on 1 procs for 1072 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.589587646 -390.592105706 -390.592105706 Force two-norm initial, final = 0.524063 1.82434e-09 Force max component initial, final = 0.497806 3.95293e-10 Final line search alpha, max atom move = 1 3.95293e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 85.14 Neigh | 0.046105 | 0.046105 | 0.046105 | 0.0 | 3.68 Comm | 0.043753 | 0.043753 | 0.043753 | 0.0 | 3.50 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.09 Other | | 0.09486 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895362 -390.63848 -390.63848 -173.03835 -86.664454 -33.641269 -398.80931 -390.63848 0 1895400 -390.64061 -390.64061 41.409615 102.72722 -8.3055457 29.807171 -390.64061 0 1895500 -390.64082 -390.64082 -2.5481677 -1.9465785 -3.3203278 -2.3775968 -390.64082 0 1895600 -390.64084 -390.64084 -0.42615778 -0.35361211 -0.69068704 -0.2341742 -390.64084 0 1895700 -390.64084 -390.64084 -0.2056982 -0.10622887 -0.17225016 -0.33861555 -390.64084 0 1895800 -390.64084 -390.64084 0.32569806 0.62997068 0.068086289 0.2790372 -390.64084 0 1895900 -390.64084 -390.64084 8.6842925e-06 7.3137707e-05 -3.6153168e-05 -1.0931661e-05 -390.64084 0 1896000 -390.64084 -390.64084 -3.8323783e-06 3.7529381e-05 -1.716493e-05 -3.1861585e-05 -390.64084 0 1896100 -390.64084 -390.64084 -8.3508782e-07 -1.5735891e-06 -3.4451775e-07 -5.871566e-07 -390.64084 0 1896200 -390.64084 -390.64084 3.2539245e-08 1.6244835e-08 4.531271e-08 3.606019e-08 -390.64084 0 1896280 -390.64084 -390.64084 3.6538697e-09 4.2679765e-10 5.2440223e-09 5.2907893e-09 -390.64084 0 Loop time of 1.59873 on 1 procs for 918 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.638481147 -390.640836048 -390.640836048 Force two-norm initial, final = 0.50318 1.07123e-11 Force max component initial, final = 0.474261 6.29265e-12 Final line search alpha, max atom move = 1 6.29265e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 82.87 Neigh | 0.11226 | 0.11226 | 0.11226 | 0.0 | 7.02 Comm | 0.041043 | 0.041043 | 0.041043 | 0.0 | 2.57 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.07 Other | | 0.1191 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896280 -390.67369 -390.67369 -139.62386 -88.308871 -21.969089 -308.59362 -390.67369 0 1896300 -390.67471 -390.67471 -33.672883 7.0112888 -35.454568 -72.57537 -390.67471 0 1896400 -390.6749 -390.6749 -0.79609689 0.11592639 -1.8762396 -0.62797749 -390.6749 0 1896500 -390.6749 -390.6749 0.21755369 0.11369516 0.24587817 0.29308774 -390.6749 0 1896600 -390.6749 -390.6749 0.16518873 0.035234454 0.34798627 0.11234545 -390.6749 0 1896700 -390.6749 -390.6749 0.12003067 0.11464031 0.10600264 0.13944905 -390.6749 0 1896800 -390.6749 -390.6749 0.004851237 0.0054276035 0.0039501479 0.0051759595 -390.6749 0 1896900 -390.6749 -390.6749 0.00011100798 -0.00037172406 0.00018515581 0.0005195922 -390.6749 0 1897000 -390.6749 -390.6749 1.695955e-05 3.0850807e-05 3.508378e-05 -1.5055938e-05 -390.6749 0 1897020 -390.6749 -390.6749 8.8385753e-05 -8.9103323e-05 0.00023089583 0.00012336475 -390.6749 0 Loop time of 1.44398 on 1 procs for 740 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.673687882 -390.674900353 -390.674900353 Force two-norm initial, final = 0.392836 3.40673e-07 Force max component initial, final = 0.366871 2.74418e-07 Final line search alpha, max atom move = 1 2.74418e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2327 | 1.2327 | 1.2327 | 0.0 | 85.37 Neigh | 0.05497 | 0.05497 | 0.05497 | 0.0 | 3.81 Comm | 0.024473 | 0.024473 | 0.024473 | 0.0 | 1.69 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1308 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1897020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897020 -390.68922 -390.68922 -90.306912 -102.22844 2.1296847 -170.82198 -390.68922 0 1897100 -390.68949 -390.68949 -1.6309336 -1.7106373 -1.531305 -1.6508584 -390.68949 0 1897200 -390.6895 -390.6895 0.0062163416 0.04591067 -0.024531435 -0.0027302107 -390.6895 0 1897300 -390.6895 -390.6895 -0.0060685362 -0.023511066 0.0072206029 -0.0019151459 -390.6895 0 1897400 -390.6895 -390.6895 0.00061597281 0.00073151813 0.00065084409 0.00046555623 -390.6895 0 1897500 -390.6895 -390.6895 5.0413268e-06 5.3661902e-06 5.2865205e-06 4.4712697e-06 -390.6895 0 1897600 -390.6895 -390.6895 -7.4714562e-07 -7.6453166e-07 -5.459163e-07 -9.309889e-07 -390.6895 0 1897700 -390.6895 -390.6895 2.5930132e-09 1.2910282e-08 2.0022177e-08 -2.5153419e-08 -390.6895 0 1897731 -390.6895 -390.6895 2.9007069e-09 -1.6484803e-09 6.4005611e-09 3.9500398e-09 -390.6895 0 Loop time of 1.42277 on 1 procs for 711 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.689218173 -390.689497612 -390.689497612 Force two-norm initial, final = 0.240104 9.42471e-12 Force max component initial, final = 0.203037 7.60597e-12 Final line search alpha, max atom move = 1 7.60597e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 85.28 Neigh | 0.051494 | 0.051494 | 0.051494 | 0.0 | 3.62 Comm | 0.041294 | 0.041294 | 0.041294 | 0.0 | 2.90 Output | 0.016289 | 0.016289 | 0.016289 | 0.0 | 1.14 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.09955 | | | 7.00 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1897731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897731 -390.6827 -390.6827 -2.1700144 -39.033417 31.146036 1.3773372 -390.6827 0 1897800 -390.68272 -390.68272 0.084287258 -0.073178188 0.2178851 0.10815487 -390.68272 0 1897900 -390.68272 -390.68272 -0.0010976386 -0.00046281658 -0.0011740113 -0.0016560879 -390.68272 0 1898000 -390.68272 -390.68272 -1.5250818e-05 -1.5722433e-05 -2.6904507e-05 -3.1255133e-06 -390.68272 0 1898067 -390.68272 -390.68272 9.5921158e-07 1.1695578e-06 1.0224595e-06 6.8561747e-07 -390.68272 0 Loop time of 0.616635 on 1 procs for 336 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.682701187 -390.682717385 -390.682717385 Force two-norm initial, final = 0.0610915 2.9255e-09 Force max component initial, final = 0.0463889 1.39003e-09 Final line search alpha, max atom move = 1 1.39003e-09 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52686 | 0.52686 | 0.52686 | 0.0 | 85.44 Neigh | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.12 Comm | 0.015255 | 0.015255 | 0.015255 | 0.0 | 2.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.07 Other | | 0.07333 | | | 11.89 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1898067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898067 -390.65601 -390.65601 77.58872 16.227898 52.134557 164.4037 -390.65601 0 1898100 -390.65636 -390.65636 1.0734004 15.868376 5.2854621 -17.933637 -390.65636 0 1898200 -390.65639 -390.65639 -0.16385569 -0.1433671 -0.027981935 -0.32021806 -390.65639 0 1898300 -390.65639 -390.65639 0.47858755 0.19906804 0.64192184 0.59477275 -390.65639 0 1898400 -390.65639 -390.65639 0.0057555825 0.0034349567 0.0090267149 0.0048050758 -390.65639 0 1898500 -390.65639 -390.65639 0.0023279935 0.0025789219 0.0017240795 0.002680979 -390.65639 0 1898600 -390.65639 -390.65639 5.132523e-05 4.027028e-05 4.5864528e-05 6.7840883e-05 -390.65639 0 1898700 -390.65639 -390.65639 6.664393e-08 -3.2657834e-08 4.3151881e-07 -1.9892919e-07 -390.65639 0 1898800 -390.65639 -390.65639 -1.8742718e-09 -2.0123131e-09 -2.6697552e-09 -9.4074725e-10 -390.65639 0 1898853 -390.65639 -390.65639 -2.3162142e-09 -1.337921e-09 -8.7823654e-09 3.1716439e-09 -390.65639 0 Loop time of 1.339 on 1 procs for 786 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.656010146 -390.656386162 -390.656386162 Force two-norm initial, final = 0.213921 1.25916e-11 Force max component initial, final = 0.195384 1.04384e-11 Final line search alpha, max atom move = 1 1.04384e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1784 | 1.1784 | 1.1784 | 0.0 | 88.01 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 2.55 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 2.42 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.09305 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1898853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898853 -390.69173 -390.69173 -128.96306 -47.436889 -69.329592 -270.1227 -390.69173 0 1898900 -390.69248 -390.69248 -17.254573 -26.145954 -23.856369 -1.7613959 -390.69248 0 1899000 -390.69253 -390.69253 -0.89055029 -0.57360307 -2.6029111 0.50486326 -390.69253 0 1899100 -390.69253 -390.69253 0.80900061 0.87841925 1.4097901 0.13879244 -390.69253 0 1899200 -390.69253 -390.69253 -0.0030727128 0.0091659094 0.35686727 -0.37525132 -390.69253 0 1899300 -390.69253 -390.69253 -0.043852302 -0.070244067 -0.0043679807 -0.056944858 -390.69253 0 1899400 -390.69253 -390.69253 -0.006464853 -0.0015324 -0.013314772 -0.0045473865 -390.69253 0 1899500 -390.69253 -390.69253 -0.014971022 -0.043158013 0.0040332407 -0.0057882923 -390.69253 0 1899543 -390.69253 -390.69253 0.010255029 0.018120583 -0.0020688745 0.014713379 -390.69253 0 Loop time of 1.00805 on 1 procs for 690 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.6917263 -390.692533835 -390.692533835 Force two-norm initial, final = 0.345452 2.79679e-05 Force max component initial, final = 0.321057 2.15327e-05 Final line search alpha, max atom move = 1 2.15327e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81249 | 0.81249 | 0.81249 | 0.0 | 80.60 Neigh | 0.067906 | 0.067906 | 0.067906 | 0.0 | 6.74 Comm | 0.033478 | 0.033478 | 0.033478 | 0.0 | 3.32 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.07 Other | | 0.09334 | | | 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: 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 = 66 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 : 1899543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899543 -390.65393 -390.65393 136.50712 43.279843 71.294221 294.9473 -390.65393 0 1899600 -390.6548 -390.6548 16.333813 26.1577 3.385607 19.458133 -390.6548 0 1899700 -390.65483 -390.65483 0.62606162 0.8213889 0.3341586 0.72263737 -390.65483 0 1899800 -390.65483 -390.65483 -0.064189368 -0.28925352 0.030013074 0.066672347 -390.65483 0 1899900 -390.65483 -390.65483 -0.013653798 0.0094898674 0.0047172431 -0.055168505 -390.65483 0 1900000 -390.65483 -390.65483 -0.0042030366 0.0054336223 -0.018129856 8.7123676e-05 -390.65483 0 1900072 -390.65483 -390.65483 -0.0001677636 -0.00011296539 -0.00026584457 -0.00012448086 -390.65483 0 Loop time of 0.688497 on 1 procs for 529 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.65393345 -390.654832821 -390.654832821 Force two-norm initial, final = 0.373449 5.1352e-07 Force max component initial, final = 0.350505 3.15996e-07 Final line search alpha, max atom move = 1 3.15996e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57751 | 0.57751 | 0.57751 | 0.0 | 83.88 Neigh | 0.022456 | 0.022456 | 0.022456 | 0.0 | 3.26 Comm | 0.030551 | 0.030551 | 0.030551 | 0.0 | 4.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.08 Other | | 0.05735 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1900072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900072 -390.6103 -390.6103 188.87617 80.065372 65.138026 421.42511 -390.6103 0 1900100 -390.61203 -390.61203 -123.3311 -195.54564 -72.963855 -101.48381 -390.61203 0 1900200 -390.6123 -390.6123 0.72424409 0.57351017 0.56233224 1.0368899 -390.6123 0 1900300 -390.6123 -390.6123 0.43398783 0.53033818 0.3429084 0.42871692 -390.6123 0 1900400 -390.6123 -390.6123 0.39474251 0.63320823 0.14799844 0.40302087 -390.6123 0 1900500 -390.6123 -390.6123 -0.098417696 -0.1129081 -0.085202517 -0.097142475 -390.6123 0 1900600 -390.6123 -390.6123 -0.14037723 -0.20621804 -0.23536908 0.02045543 -390.6123 0 1900700 -390.6123 -390.6123 -0.11723005 -0.23531359 -0.13050224 0.014125677 -390.6123 0 1900800 -390.6123 -390.6123 -0.016655236 -0.0045380459 0.036160788 -0.08158845 -390.6123 0 1900900 -390.6123 -390.6123 -0.00063762793 -0.0012144686 -0.00066201523 -3.6399968e-05 -390.6123 0 1901000 -390.6123 -390.6123 -7.4926741e-05 -2.7875613e-05 0.00058142505 -0.00077832966 -390.6123 0 1901100 -390.6123 -390.6123 7.7549816e-07 3.866302e-07 6.204774e-07 1.3193869e-06 -390.6123 0 1901200 -390.6123 -390.6123 1.4447137e-09 8.3318553e-10 -2.4975587e-09 5.9985144e-09 -390.6123 0 1901300 -390.6123 -390.6123 5.773707e-09 7.1850879e-09 7.2058507e-09 2.9301823e-09 -390.6123 0 1901400 -390.6123 -390.6123 2.7952783e-09 3.2255754e-09 5.3987313e-09 -2.3847169e-10 -390.6123 0 1901407 -390.6123 -390.6123 2.613424e-09 -1.5987396e-10 2.2877659e-09 5.7123801e-09 -390.6123 0 Loop time of 1.54951 on 1 procs for 1335 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.610299633 -390.612300155 -390.612300155 Force two-norm initial, final = 0.528805 7.39653e-12 Force max component initial, final = 0.500896 6.78866e-12 Final line search alpha, max atom move = 1 6.78866e-12 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 84.30 Neigh | 0.028329 | 0.028329 | 0.028329 | 0.0 | 1.83 Comm | 0.06118 | 0.06118 | 0.06118 | 0.0 | 3.95 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.09 Other | | 0.1522 | | | 9.82 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1901407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901407 -390.57518 -390.57518 200.73957 105.99694 52.394399 443.82737 -390.57518 0 1901500 -390.57746 -390.57746 5.8685414 7.0269652 4.4300047 6.1486542 -390.57746 0 1901600 -390.57748 -390.57748 -0.13497935 0.78666359 1.3359167 -2.5275183 -390.57748 0 1901700 -390.57748 -390.57748 0.1126028 0.25986584 0.11282232 -0.034879762 -390.57748 0 1901800 -390.57748 -390.57748 -0.010631582 -0.022588726 -0.014601876 0.0052958563 -390.57748 0 1901840 -390.57748 -390.57748 -0.011852715 0.0035411243 -0.021500616 -0.017598653 -390.57748 0 Loop time of 0.603198 on 1 procs for 433 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.575180326 -390.577477695 -390.577477695 Force two-norm initial, final = 0.560209 4.18403e-05 Force max component initial, final = 0.527672 2.55753e-05 Final line search alpha, max atom move = 1 2.55753e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47278 | 0.47278 | 0.47278 | 0.0 | 78.38 Neigh | 0.082278 | 0.082278 | 0.082278 | 0.0 | 13.64 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.14 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.0347 | | | 5.75 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 78 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 : 1901840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901840 -390.55018 -390.55018 45.858014 -67.79903 43.669764 161.70331 -390.55018 0 1901900 -390.55034 -390.55034 16.737529 19.708118 18.995144 11.509324 -390.55034 0 1902000 -390.55036 -390.55036 -0.29687039 -0.25368019 -0.23671979 -0.4002112 -390.55036 0 1902100 -390.55036 -390.55036 0.1714229 0.28513247 0.21067099 0.018465242 -390.55036 0 1902200 -390.55036 -390.55036 0.028316178 0.030061938 0.022795391 0.032091204 -390.55036 0 1902300 -390.55036 -390.55036 -0.00098484104 -0.0013090666 -0.00098927711 -0.00065617938 -390.55036 0 1902400 -390.55036 -390.55036 -1.1962174e-05 -1.2089358e-05 -1.0299672e-05 -1.349749e-05 -390.55036 0 1902500 -390.55036 -390.55036 5.2151484e-10 8.6044153e-10 -5.3108635e-10 1.2351893e-09 -390.55036 0 1902562 -390.55036 -390.55036 9.7546386e-10 -3.2788206e-10 5.8562603e-10 2.6686476e-09 -390.55036 0 Loop time of 0.825577 on 1 procs for 722 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.550176654 -390.550355506 -390.550355506 Force two-norm initial, final = 0.217105 8.1103e-12 Force max component initial, final = 0.192311 3.17345e-12 Final line search alpha, max atom move = 1 3.17345e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70855 | 0.70855 | 0.70855 | 0.0 | 85.82 Neigh | 0.012747 | 0.012747 | 0.012747 | 0.0 | 1.54 Comm | 0.041821 | 0.041821 | 0.041821 | 0.0 | 5.07 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.11 Other | | 0.06145 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1902562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902562 -390.52382 -390.52382 -61.348052 -207.61694 50.930114 -27.357335 -390.52382 0 1902600 -390.52395 -390.52395 -0.12068941 -0.11916599 -0.22338373 -0.019518525 -390.52395 0 1902700 -390.52395 -390.52395 -0.016012849 0.0042572026 -0.035771225 -0.016524523 -390.52395 0 1902800 -390.52395 -390.52395 -0.017785726 0.024434193 -0.059013006 -0.018778366 -390.52395 0 1902820 -390.52395 -390.52395 -0.01590709 -0.0012170386 -0.04084224 -0.0056619913 -390.52395 0 Loop time of 0.271318 on 1 procs for 258 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523822717 -390.523948237 -390.523948237 Force two-norm initial, final = 0.258727 5.01374e-05 Force max component initial, final = 0.24693 4.85643e-05 Final line search alpha, max atom move = 1 4.85643e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23508 | 0.23508 | 0.23508 | 0.0 | 86.65 Neigh | 0.0034931 | 0.0034931 | 0.0034931 | 0.0 | 1.29 Comm | 0.0076678 | 0.0076678 | 0.0076678 | 0.0 | 2.83 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.11 Other | | 0.0247 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1902820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902820 -390.49746 -390.49746 -69.734446 -207.12358 44.044064 -46.123827 -390.49746 0 1902900 -390.49761 -390.49761 -0.8565765 -2.7043528 -0.78925322 0.92387654 -390.49761 0 1903000 -390.49761 -390.49761 0.01222347 0.19727204 -0.064709745 -0.095891886 -390.49761 0 1903100 -390.49761 -390.49761 0.0056119251 0.0046430655 0.0048650294 0.0073276803 -390.49761 0 1903200 -390.49761 -390.49761 -0.0027307921 -0.0017121846 -0.002794 -0.0036861917 -390.49761 0 1903300 -390.49761 -390.49761 -8.2442642e-05 -0.00033088393 0.00060684299 -0.00052328699 -390.49761 0 1903400 -390.49761 -390.49761 -4.8519792e-07 -1.3646695e-06 2.9617024e-06 -3.0526267e-06 -390.49761 0 1903500 -390.49761 -390.49761 -6.5293779e-09 -1.5693759e-09 -5.678798e-09 -1.233996e-08 -390.49761 0 1903600 -390.49761 -390.49761 8.932168e-10 1.1963941e-10 1.7171292e-10 2.3882981e-09 -390.49761 0 Loop time of 0.947039 on 1 procs for 780 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497458495 -390.497605387 -390.497605387 Force two-norm initial, final = 0.260636 4.61824e-12 Force max component initial, final = 0.246323 2.83997e-12 Final line search alpha, max atom move = 1 2.83997e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84951 | 0.84951 | 0.84951 | 0.0 | 89.70 Neigh | 0.0051007 | 0.0051007 | 0.0051007 | 0.0 | 0.54 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 2.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.10 Other | | 0.0696 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1903600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903600 -390.47283 -390.47283 -17.944877 -102.27345 25.710991 22.727824 -390.47283 0 1903700 -390.47285 -390.47285 -0.14940928 -0.17359581 -0.20636341 -0.068268629 -390.47285 0 1903800 -390.47285 -390.47285 -0.018943737 -0.01810601 -0.022603417 -0.016121785 -390.47285 0 1903900 -390.47285 -390.47285 -0.00356848 -0.00073786339 -0.010786884 0.00081930776 -390.47285 0 1904000 -390.47285 -390.47285 0.001497087 0.0021102368 0.0013543997 0.0010266244 -390.47285 0 1904093 -390.47285 -390.47285 -2.9722998e-09 8.1141157e-08 -3.108961e-07 2.2083805e-07 -390.47285 0 Loop time of 0.669062 on 1 procs for 493 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472829857 -390.472852417 -390.472852417 Force two-norm initial, final = 0.12899 8.10001e-10 Force max component initial, final = 0.121618 3.69667e-10 Final line search alpha, max atom move = 1 3.69667e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60845 | 0.60845 | 0.60845 | 0.0 | 90.94 Neigh | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.34 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 1.99 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.04434 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1904093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904093 -390.45148 -390.45148 64.24476 56.640366 5.6561063 130.43781 -390.45148 0 1904100 -390.45155 -390.45155 -36.314614 -36.811619 -40.348791 -31.783431 -390.45155 0 1904200 -390.4516 -390.4516 -2.186496 -1.4837738 -2.6103297 -2.4653844 -390.4516 0 1904300 -390.4516 -390.4516 0.35567902 0.47737493 0.25546692 0.33419522 -390.4516 0 1904400 -390.4516 -390.4516 0.051105273 0.067233101 0.048868153 0.037214564 -390.4516 0 1904500 -390.4516 -390.4516 -0.083455014 -0.12447182 -0.098468787 -0.027424435 -390.4516 0 1904600 -390.4516 -390.4516 0.070632199 0.051342759 0.087184159 0.073369678 -390.4516 0 1904700 -390.4516 -390.4516 0.01575157 0.018405525 0.02344444 0.0054047437 -390.4516 0 1904726 -390.4516 -390.4516 0.0037240015 0.010990531 0.0085035598 -0.008322086 -390.4516 0 Loop time of 0.870072 on 1 procs for 633 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451484759 -390.451603274 -390.451603274 Force two-norm initial, final = 0.171326 2.03129e-05 Force max component initial, final = 0.155106 1.30695e-05 Final line search alpha, max atom move = 1 1.30695e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70401 | 0.70401 | 0.70401 | 0.0 | 80.91 Neigh | 0.05288 | 0.05288 | 0.05288 | 0.0 | 6.08 Comm | 0.044795 | 0.044795 | 0.044795 | 0.0 | 5.15 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.08 Other | | 0.06757 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1904726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904726 -390.43541 -390.43541 132.1175 193.25255 -13.909972 217.00993 -390.43541 0 1904800 -390.43585 -390.43585 10.726728 12.230913 10.042749 9.906522 -390.43585 0 1904900 -390.43586 -390.43586 0.12178587 0.17734181 0.14778645 0.040229345 -390.43586 0 1905000 -390.43586 -390.43586 0.056511586 0.12789485 0.17661876 -0.13497885 -390.43586 0 1905100 -390.43586 -390.43586 -0.0057545995 -0.0010671935 -0.0081215969 -0.008075008 -390.43586 0 1905200 -390.43586 -390.43586 0.010518311 0.0088820612 0.013863675 0.0088091964 -390.43586 0 1905248 -390.43586 -390.43586 0.00029660855 -0.00079090675 0.0026911867 -0.0010104543 -390.43586 0 Loop time of 0.582468 on 1 procs for 522 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435407096 -390.435860564 -390.435860564 Force two-norm initial, final = 0.350152 3.60643e-06 Force max component initial, final = 0.258073 3.20165e-06 Final line search alpha, max atom move = 1 3.20165e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49941 | 0.49941 | 0.49941 | 0.0 | 85.74 Neigh | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.11 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 2.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.10 Other | | 0.04916 | | | 8.44 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1905248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905248 -390.42656 -390.42656 143.39676 234.55805 -22.206879 217.83911 -390.42656 0 1905300 -390.42703 -390.42703 -4.0946761 -7.5544207 -18.236626 13.507019 -390.42703 0 1905400 -390.42708 -390.42708 0.16340427 2.2415602 -1.0503115 -0.70103592 -390.42708 0 1905500 -390.42708 -390.42708 -0.11981992 0.12667513 -0.4603382 -0.025796702 -390.42708 0 1905600 -390.42708 -390.42708 0.0074583767 0.042857062 0.0041698776 -0.024651809 -390.42708 0 1905700 -390.42708 -390.42708 0.00066013128 0.00020453176 0.0014467761 0.00032908597 -390.42708 0 1905800 -390.42708 -390.42708 3.8526059e-07 6.2821453e-07 -4.9873121e-06 5.5148793e-06 -390.42708 0 1905900 -390.42708 -390.42708 6.9074523e-08 7.338022e-08 2.8716768e-07 -1.5332433e-07 -390.42708 0 1906000 -390.42708 -390.42708 1.9300773e-08 4.5348854e-08 -3.8022379e-08 5.0575844e-08 -390.42708 0 1906100 -390.42708 -390.42708 -9.2342563e-10 -1.0169558e-09 -2.0584081e-09 3.05087e-10 -390.42708 0 1906112 -390.42708 -390.42708 1.1284686e-09 2.2916157e-09 9.4442308e-10 1.4936699e-10 -390.42708 0 Loop time of 1.05253 on 1 procs for 864 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426558179 -390.427084019 -390.427084019 Force two-norm initial, final = 0.385337 3.2934e-12 Force max component initial, final = 0.278996 2.72565e-12 Final line search alpha, max atom move = 1 2.72565e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89852 | 0.89852 | 0.89852 | 0.0 | 85.37 Neigh | 0.0389 | 0.0389 | 0.0389 | 0.0 | 3.70 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 2.51 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.09 Other | | 0.08751 | | | 8.31 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: 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 = 54 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 : 1906112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906112 -390.4259 -390.4259 64.818829 136.00952 -13.511009 71.957973 -390.4259 0 1906200 -390.42595 -390.42595 -0.21248915 -0.2265222 -0.17168866 -0.23925661 -390.42595 0 1906300 -390.42595 -390.42595 -0.026922609 -0.049008259 -0.097979703 0.066220134 -390.42595 0 1906400 -390.42595 -390.42595 -0.0013543105 -0.00012007463 -0.0021224466 -0.0018204103 -390.42595 0 1906500 -390.42595 -390.42595 -0.0011306608 -0.019902278 0.013130999 0.0033792957 -390.42595 0 1906554 -390.42595 -390.42595 -0.00083955088 -0.00013785642 -0.0015608571 -0.00081993912 -390.42595 0 Loop time of 0.513117 on 1 procs for 442 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425902032 -390.425953995 -390.425953995 Force two-norm initial, final = 0.184014 2.189e-06 Force max component initial, final = 0.161815 1.8574e-06 Final line search alpha, max atom move = 1 1.8574e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44926 | 0.44926 | 0.44926 | 0.0 | 87.56 Neigh | 0.010509 | 0.010509 | 0.010509 | 0.0 | 2.05 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 2.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.10 Other | | 0.03974 | | | 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: 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 = 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 : 1906554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906554 -390.43516 -390.43516 -99.126385 -63.523542 -20.815752 -213.03986 -390.43516 0 1906600 -390.43634 -390.43634 20.053023 -1.0730077 45.988777 15.243299 -390.43634 0 1906700 -390.43645 -390.43645 -2.0450309 -2.5749472 -2.8652671 -0.69487831 -390.43645 0 1906800 -390.43645 -390.43645 -1.1048442 -1.482804 -1.1538624 -0.67786627 -390.43645 0 1906900 -390.43645 -390.43645 -0.11603501 -0.15512579 -0.081368083 -0.11161115 -390.43645 0 1907000 -390.43645 -390.43645 0.013416541 -0.13972812 0.1267289 0.05324884 -390.43645 0 1907100 -390.43645 -390.43645 0.010198166 0.030851928 -0.021169292 0.020911862 -390.43645 0 1907200 -390.43645 -390.43645 -0.0012971245 -0.00018922589 0.0013233925 -0.00502554 -390.43645 0 1907300 -390.43645 -390.43645 -0.00068079099 -0.0007111681 -0.00063015258 -0.00070105229 -390.43645 0 1907301 -390.43645 -390.43645 0.0002119267 0.00026791411 0.00020093194 0.00016693405 -390.43645 0 Loop time of 0.861984 on 1 procs for 747 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435157072 -390.436449891 -390.436449891 Force two-norm initial, final = 0.278846 9.03141e-07 Force max component initial, final = 0.253487 3.18721e-07 Final line search alpha, max atom move = 1 3.18721e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73848 | 0.73848 | 0.73848 | 0.0 | 85.67 Neigh | 0.023356 | 0.023356 | 0.023356 | 0.0 | 2.71 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 2.64 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07638 | | | 8.86 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: 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 = 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 : 1907301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907301 -390.45918 -390.45918 -153.62143 -100.89625 -41.006198 -318.96185 -390.45918 0 1907400 -390.46126 -390.46126 -20.750127 -23.591442 -16.762712 -21.896228 -390.46126 0 1907500 -390.46128 -390.46128 -1.1516161 -0.83841657 -1.3645971 -1.2518345 -390.46128 0 1907600 -390.46129 -390.46129 -0.29108808 -0.48198913 -0.097685041 -0.29359007 -390.46129 0 1907700 -390.46129 -390.46129 -0.01797084 -0.15293739 0.0021618405 0.096863034 -390.46129 0 1907729 -390.46129 -390.46129 0.0043155547 0.0028951475 0.0036874746 0.0063640421 -390.46129 0 Loop time of 0.457922 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459176987 -390.461285434 -390.461285434 Force two-norm initial, final = 0.417021 1.60106e-05 Force max component initial, final = 0.37941 7.57075e-06 Final line search alpha, max atom move = 1 7.57075e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36561 | 0.36561 | 0.36561 | 0.0 | 79.84 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 8.87 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 3.06 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.10 Other | | 0.03715 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907729 -390.48828 -390.48828 -110.07509 -37.74673 -58.619141 -233.85939 -390.48828 0 1907800 -390.48916 -390.48916 2.1766708 2.2430901 1.8806389 2.4062834 -390.48916 0 1907900 -390.48919 -390.48919 0.98907802 1.600272 1.3433602 0.023601884 -390.48919 0 1908000 -390.48919 -390.48919 0.56489202 0.61096478 1.2480494 -0.16433818 -390.48919 0 1908100 -390.48919 -390.48919 -0.078413028 -0.2796194 -0.040173182 0.084553496 -390.48919 0 1908200 -390.48919 -390.48919 -0.0044193889 -0.011050027 -0.00055348757 -0.0016546524 -390.48919 0 1908300 -390.48919 -390.48919 -6.1803974e-06 -0.0003480147 0.00033046992 -9.9641296e-07 -390.48919 0 1908400 -390.48919 -390.48919 -0.00022379111 -0.00025615323 -0.00026001828 -0.00015520182 -390.48919 0 1908500 -390.48919 -390.48919 -6.9719124e-06 -6.5302663e-06 -1.1985925e-05 -2.3995461e-06 -390.48919 0 1908600 -390.48919 -390.48919 -2.3372713e-09 -2.992293e-09 -1.4884374e-09 -2.5310835e-09 -390.48919 0 1908639 -390.48919 -390.48919 8.753512e-10 1.4506951e-09 -1.8388326e-09 3.0141912e-09 -390.48919 0 Loop time of 1.77396 on 1 procs for 910 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488277342 -390.489194161 -390.489194161 Force two-norm initial, final = 0.301355 5.62821e-12 Force max component initial, final = 0.278083 3.58446e-12 Final line search alpha, max atom move = 1 3.58446e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4874 | 1.4874 | 1.4874 | 0.0 | 83.85 Neigh | 0.048319 | 0.048319 | 0.048319 | 0.0 | 2.72 Comm | 0.07451 | 0.07451 | 0.07451 | 0.0 | 4.20 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1624 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 72 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 : 1908639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908639 -390.50824 -390.50824 -61.156155 4.3572929 -62.686463 -125.1393 -390.50824 0 1908700 -390.50848 -390.50848 4.1841366 3.2878846 8.6694361 0.59508899 -390.50848 0 1908800 -390.50849 -390.50849 0.93197209 1.0760655 0.70903712 1.0108136 -390.50849 0 1908900 -390.50849 -390.50849 0.66841341 0.68117541 0.44665493 0.87740989 -390.50849 0 1909000 -390.50849 -390.50849 1.3770289 -0.72427441 1.6162284 3.2391327 -390.50849 0 1909100 -390.50849 -390.50849 0.11985777 0.011087198 0.38533206 -0.036845952 -390.50849 0 1909200 -390.50849 -390.50849 0.28542487 0.47627297 0.073598645 0.30640299 -390.50849 0 1909300 -390.50849 -390.50849 0.13069159 0.026938385 0.20645396 0.15868243 -390.50849 0 1909400 -390.50849 -390.50849 -0.0056848377 -0.02148442 -0.010013221 0.014443128 -390.50849 0 1909451 -390.50849 -390.50849 0.0074610777 0.0070952999 0.0045683615 0.010719572 -390.50849 0 Loop time of 1.49212 on 1 procs for 812 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.508243022 -390.508492282 -390.508492282 Force two-norm initial, final = 0.171936 1.64285e-05 Force max component initial, final = 0.148773 1.27445e-05 Final line search alpha, max atom move = 1 1.27445e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 89.03 Neigh | 0.0070066 | 0.0070066 | 0.0070066 | 0.0 | 0.47 Comm | 0.03228 | 0.03228 | 0.03228 | 0.0 | 2.16 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.1234 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1909451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909451 -390.51311 -390.51311 -3.4507078 48.457211 -49.996568 -8.812766 -390.51311 0 1909500 -390.51312 -390.51312 -0.032611589 0.13340983 -0.10572408 -0.12552053 -390.51312 0 1909600 -390.51312 -390.51312 -0.026309981 -0.0072260526 -0.029456661 -0.042247229 -390.51312 0 1909700 -390.51312 -390.51312 -0.014748371 0.0017443183 -0.019339712 -0.026649718 -390.51312 0 1909800 -390.51312 -390.51312 -0.013858824 -0.047959212 0.0099157235 -0.0035329835 -390.51312 0 1909900 -390.51312 -390.51312 0.00049627481 0.0015390215 -0.00312759 0.0030773929 -390.51312 0 1910000 -390.51312 -390.51312 3.0442363e-05 0.00013736949 -0.00025260361 0.0002065612 -390.51312 0 1910100 -390.51312 -390.51312 4.8328151e-05 5.1816546e-05 4.5162122e-05 4.8005785e-05 -390.51312 0 1910200 -390.51312 -390.51312 6.0170198e-07 6.5799862e-07 5.5213093e-07 5.9497639e-07 -390.51312 0 1910300 -390.51312 -390.51312 3.3192266e-09 1.1438337e-08 3.309796e-09 -4.7904531e-09 -390.51312 0 1910400 -390.51312 -390.51312 -3.1222154e-09 -4.5299461e-09 -1.8843917e-10 -4.6482609e-09 -390.51312 0 1910475 -390.51312 -390.51312 -5.3158172e-10 -5.1630768e-10 -5.1142735e-10 -5.6701014e-10 -390.51312 0 Loop time of 1.7177 on 1 procs for 1024 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.513109301 -390.513115603 -390.513115603 Force two-norm initial, final = 0.0835112 2.06863e-12 Force max component initial, final = 0.0594323 6.74024e-13 Final line search alpha, max atom move = 1 6.74024e-13 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.501 | 1.501 | 1.501 | 0.0 | 87.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063501 | 0.063501 | 0.063501 | 0.0 | 3.70 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.07 Other | | 0.1518 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1910475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910475 -390.50024 -390.50024 61.35197 88.021264 -32.184743 128.21939 -390.50024 0 1910500 -390.50046 -390.50046 -14.455007 -18.089884 17.172046 -42.447182 -390.50046 0 1910600 -390.50051 -390.50051 -5.3835075 -7.4692987 -4.0569443 -4.6242794 -390.50051 0 1910700 -390.50051 -390.50051 -0.049450192 -0.080841398 -0.058439702 -0.0090694768 -390.50051 0 1910800 -390.50051 -390.50051 0.0052184407 -0.049336561 0.066347046 -0.0013551627 -390.50051 0 1910900 -390.50051 -390.50051 0.003269572 0.0043334543 0.0031824526 0.0022928092 -390.50051 0 1910954 -390.50051 -390.50051 0.00059224646 0.0058210274 -0.0033647468 -0.00067954124 -390.50051 0 Loop time of 0.65053 on 1 procs for 479 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.500237009 -390.500508692 -390.500508692 Force two-norm initial, final = 0.193626 8.0589e-06 Force max component initial, final = 0.152417 6.92001e-06 Final line search alpha, max atom move = 1 6.92001e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54475 | 0.54475 | 0.54475 | 0.0 | 83.74 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 4.55 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 2.41 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.05982 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 36 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 : 1910954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910954 -390.46997 -390.46997 121.40042 82.363737 0.76412464 281.07341 -390.46997 0 1911000 -390.47128 -390.47128 10.262096 -24.965108 48.386067 7.3653267 -390.47128 0 1911100 -390.47139 -390.47139 0.67702998 0.37632977 1.0611716 0.59358853 -390.47139 0 1911200 -390.47139 -390.47139 0.11571352 0.044984042 0.19260529 0.10955121 -390.47139 0 1911300 -390.47139 -390.47139 0.14610557 0.15861337 0.084827376 0.19487597 -390.47139 0 1911400 -390.47139 -390.47139 0.0056807192 0.01249283 -0.0078436273 0.012392955 -390.47139 0 1911500 -390.47139 -390.47139 0.0031965184 0.0023588308 0.0024511687 0.0047795558 -390.47139 0 1911600 -390.47139 -390.47139 0.0020274276 0.0019108316 0.0017506266 0.0024208246 -390.47139 0 1911700 -390.47139 -390.47139 -3.6561467e-05 -3.7544293e-05 -2.1766242e-05 -5.0373867e-05 -390.47139 0 1911800 -390.47139 -390.47139 -3.7889653e-06 -4.860767e-06 -2.6423572e-06 -3.8637716e-06 -390.47139 0 1911900 -390.47139 -390.47139 6.2148734e-08 3.8353907e-08 5.9477801e-08 8.8614495e-08 -390.47139 0 1912000 -390.47139 -390.47139 -2.2711976e-08 -3.3862385e-08 -7.761899e-09 -2.6511643e-08 -390.47139 0 1912100 -390.47139 -390.47139 -1.00519e-09 -1.5040322e-10 -1.6248954e-09 -1.2402715e-09 -390.47139 0 1912171 -390.47139 -390.47139 -9.5912875e-10 -1.8324475e-09 -3.7094218e-10 -6.7399654e-10 -390.47139 0 Loop time of 1.56786 on 1 procs for 1217 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.469965526 -390.471392492 -390.471392492 Force two-norm initial, final = 0.361602 2.54092e-12 Force max component initial, final = 0.334158 2.17922e-12 Final line search alpha, max atom move = 1 2.17922e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 83.65 Neigh | 0.075336 | 0.075336 | 0.075336 | 0.0 | 4.81 Comm | 0.056367 | 0.056367 | 0.056367 | 0.0 | 3.60 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.09 Other | | 0.1231 | | | 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 73 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 : 1912171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912171 -390.42843 -390.42843 189.84181 94.472867 41.196299 433.85628 -390.42843 0 1912200 -390.43161 -390.43161 -13.046003 -18.975726 -9.0703921 -11.091891 -390.43161 0 1912300 -390.43216 -390.43216 0.94377879 4.9355702 -0.61649034 -1.4877435 -390.43216 0 1912400 -390.43216 -390.43216 -0.1688653 0.30395871 -0.57206666 -0.23848794 -390.43216 0 1912500 -390.43217 -390.43217 0.088353672 -0.13114317 0.18540393 0.21080026 -390.43217 0 1912600 -390.43217 -390.43217 0.06661963 0.13850695 0.14741736 -0.086065421 -390.43217 0 1912700 -390.43217 -390.43217 -0.024139237 -0.048037443 -0.029945233 0.0055649659 -390.43217 0 1912800 -390.43217 -390.43217 -0.022451396 -0.027132564 -0.021690115 -0.018531508 -390.43217 0 1912900 -390.43217 -390.43217 -5.7635902e-05 -0.00023073812 7.4593395e-05 -1.6762977e-05 -390.43217 0 1913000 -390.43217 -390.43217 -3.1734368e-06 -3.7871148e-06 -2.6203577e-06 -3.112838e-06 -390.43217 0 1913100 -390.43217 -390.43217 1.1004119e-08 1.3595466e-08 9.0542005e-09 1.0362691e-08 -390.43217 0 1913112 -390.43217 -390.43217 4.0278789e-09 6.2769609e-09 2.7840607e-09 3.0226152e-09 -390.43217 0 Loop time of 1.16017 on 1 procs for 941 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.428429373 -390.432165431 -390.432165431 Force two-norm initial, final = 0.5527 1.37689e-11 Force max component initial, final = 0.515937 7.46886e-12 Final line search alpha, max atom move = 1 7.46886e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99911 | 0.99911 | 0.99911 | 0.0 | 86.12 Neigh | 0.029246 | 0.029246 | 0.029246 | 0.0 | 2.52 Comm | 0.041642 | 0.041642 | 0.041642 | 0.0 | 3.59 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.09 Other | | 0.08894 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 68 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 : 1913112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913112 -390.38606 -390.38606 195.63157 80.180154 36.75548 469.95908 -390.38606 0 1913200 -390.3905 -390.3905 9.0406649 23.72541 22.448987 -19.052402 -390.3905 0 1913300 -390.39055 -390.39055 -2.3577058 -9.0087132 3.4135284 -1.4779327 -390.39055 0 1913400 -390.39056 -390.39056 0.17571185 0.053263079 0.30217329 0.17169919 -390.39056 0 1913500 -390.39056 -390.39056 -0.12844952 -0.21554757 -0.023492931 -0.14630806 -390.39056 0 1913600 -390.39056 -390.39056 -0.067363322 -0.1534867 -0.11052829 0.061925019 -390.39056 0 1913700 -390.39056 -390.39056 0.11199192 0.10442283 0.087286088 0.14426684 -390.39056 0 1913800 -390.39056 -390.39056 0.022049384 0.00042776135 -0.024614872 0.090335263 -390.39056 0 1913900 -390.39056 -390.39056 -3.4555003e-05 -2.693987e-05 -3.3238636e-05 -4.3486503e-05 -390.39056 0 1914000 -390.39056 -390.39056 -2.8030755e-05 -3.2591926e-05 -2.7153087e-05 -2.434725e-05 -390.39056 0 1914100 -390.39056 -390.39056 -6.0452535e-08 -5.1926676e-08 -9.655445e-08 -3.2876479e-08 -390.39056 0 1914200 -390.39056 -390.39056 -3.5042662e-09 4.8906855e-08 -7.3657413e-08 1.4237759e-08 -390.39056 0 1914282 -390.39056 -390.39056 -2.2183892e-09 -3.8046652e-09 4.7949839e-10 -3.3300006e-09 -390.39056 0 Loop time of 1.30001 on 1 procs for 1170 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.386058202 -390.390556176 -390.390556176 Force two-norm initial, final = 0.59572 7.10272e-12 Force max component initial, final = 0.559134 4.52932e-12 Final line search alpha, max atom move = 1 4.52932e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 87.71 Neigh | 0.037707 | 0.037707 | 0.037707 | 0.0 | 2.90 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 2.33 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.09 Other | | 0.09039 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 92 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 : 1914282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914282 -390.34588 -390.34588 165.41649 28.171609 18.771095 449.30678 -390.34588 0 1914300 -390.34973 -390.34973 -10.408825 -22.240669 9.9315184 -18.917323 -390.34973 0 1914400 -390.35062 -390.35062 4.5470885 0.69882249 34.172499 -21.230056 -390.35062 0 1914500 -390.35067 -390.35067 -2.4263512 -4.0798755 -4.8373782 1.6382001 -390.35067 0 1914600 -390.35068 -390.35068 0.4618972 0.47970553 0.16476401 0.74122205 -390.35068 0 1914700 -390.35068 -390.35068 -0.1622269 -0.3839878 -0.063053783 -0.039639112 -390.35068 0 1914800 -390.35068 -390.35068 -0.0025597025 0.0036371192 -0.0093642229 -0.0019520038 -390.35068 0 1914900 -390.35068 -390.35068 -0.020792143 0.0022910737 -0.045532831 -0.019134671 -390.35068 0 1915000 -390.35068 -390.35068 -0.0013729889 -0.0026004736 -0.00060462889 -0.0009138641 -390.35068 0 1915100 -390.35068 -390.35068 -0.0005927789 0.0021313858 -0.001556707 -0.0023530156 -390.35068 0 1915200 -390.35068 -390.35068 -0.00019215496 -0.00024451302 -0.00031051826 -2.1433589e-05 -390.35068 0 1915300 -390.35068 -390.35068 -0.00032704894 -0.00041679583 -0.00030511661 -0.00025923437 -390.35068 0 1915400 -390.35068 -390.35068 -7.1595816e-07 9.7176917e-07 9.0815481e-07 -4.0277985e-06 -390.35068 0 1915500 -390.35068 -390.35068 1.495757e-08 -7.8078302e-08 -4.7361967e-08 1.7031298e-07 -390.35068 0 1915561 -390.35068 -390.35068 1.2677784e-08 1.801163e-08 -9.2189302e-09 2.9240653e-08 -390.35068 0 Loop time of 1.92997 on 1 procs for 1279 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345880061 -390.350678426 -390.350678426 Force two-norm initial, final = 0.5662 4.25693e-11 Force max component initial, final = 0.534826 3.48017e-11 Final line search alpha, max atom move = 1 3.48017e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7323 | 1.7323 | 1.7323 | 0.0 | 89.76 Neigh | 0.057104 | 0.057104 | 0.057104 | 0.0 | 2.96 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 1.77 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.07 Other | | 0.1048 | | | 5.43 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 79 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 : 1915561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915561 -390.31174 -390.31174 145.58886 -28.926898 34.140754 431.55271 -390.31174 0 1915600 -390.31629 -390.31629 -63.947699 -55.489066 -54.193054 -82.160976 -390.31629 0 1915700 -390.31664 -390.31664 -1.7680463 -1.4374647 -2.5843061 -1.2823682 -390.31664 0 1915800 -390.31664 -390.31664 -0.3781412 -0.98378297 0.29793221 -0.44857285 -390.31664 0 1915900 -390.31664 -390.31664 -0.18187431 -0.22209393 -0.23000627 -0.093522725 -390.31664 0 1916000 -390.31664 -390.31664 -0.0040584007 0.010963604 -0.028985198 0.005846392 -390.31664 0 1916100 -390.31664 -390.31664 -0.0041907602 0.0029397182 -0.023789566 0.0082775668 -390.31664 0 1916200 -390.31664 -390.31664 0.0091861889 0.011236176 0.0053551156 0.010967275 -390.31664 0 1916300 -390.31664 -390.31664 0.0052791612 0.0058040201 0.0052633991 0.0047700644 -390.31664 0 1916400 -390.31664 -390.31664 4.9847818e-06 5.7036134e-06 2.2944413e-05 -1.3693681e-05 -390.31664 0 1916500 -390.31664 -390.31664 9.2393434e-06 5.2062845e-06 1.0112736e-05 1.239901e-05 -390.31664 0 1916600 -390.31664 -390.31664 5.1170434e-09 8.1326496e-09 1.0499181e-08 -3.2806999e-09 -390.31664 0 1916700 -390.31664 -390.31664 1.0575081e-08 2.5211005e-08 9.3378677e-10 5.5804522e-09 -390.31664 0 1916724 -390.31664 -390.31664 2.6034987e-08 7.605631e-09 2.5045146e-08 4.5454185e-08 -390.31664 0 Loop time of 2.29848 on 1 procs for 1163 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311743516 -390.316644277 -390.316644277 Force two-norm initial, final = 0.550516 6.39076e-11 Force max component initial, final = 0.513944 5.41257e-11 Final line search alpha, max atom move = 1 5.41257e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.884 | 1.884 | 1.884 | 0.0 | 81.97 Neigh | 0.046162 | 0.046162 | 0.046162 | 0.0 | 2.01 Comm | 0.097899 | 0.097899 | 0.097899 | 0.0 | 4.26 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0013373 | 0.0013373 | 0.0013373 | 0.0 | 0.06 Other | | 0.2688 | | | 11.70 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: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 62 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 : 1916724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916724 -390.28105 -390.28105 65.716931 -74.504474 19.516194 252.13907 -390.28105 0 1916800 -390.28304 -390.28304 -16.704808 -33.682938 -2.4238478 -14.007637 -390.28304 0 1916900 -390.28307 -390.28307 0.21877736 -1.5785311 -0.16070428 2.3955674 -390.28307 0 1917000 -390.28307 -390.28307 0.017885541 -0.0017048922 0.088422635 -0.033061118 -390.28307 0 1917100 -390.28307 -390.28307 -0.0040565509 -0.0072908067 0.0019347388 -0.0068135848 -390.28307 0 1917200 -390.28307 -390.28307 -0.000727598 -0.0011558214 -0.00054071501 -0.00048625758 -390.28307 0 1917236 -390.28307 -390.28307 -0.00021929635 -0.00027079405 -0.00019978458 -0.00018731044 -390.28307 0 Loop time of 0.987259 on 1 procs for 512 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281053058 -390.283068155 -390.283068155 Force two-norm initial, final = 0.344756 6.30489e-07 Force max component initial, final = 0.300407 3.22749e-07 Final line search alpha, max atom move = 1 3.22749e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81601 | 0.81601 | 0.81601 | 0.0 | 82.65 Neigh | 0.04004 | 0.04004 | 0.04004 | 0.0 | 4.06 Comm | 0.014026 | 0.014026 | 0.014026 | 0.0 | 1.42 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.05 Other | | 0.1165 | | | 11.80 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 1917236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917236 -390.2422 -390.2422 92.016312 16.299388 16.726617 243.02293 -390.2422 0 1917300 -390.24397 -390.24397 -29.131188 -22.866397 -24.387277 -40.13989 -390.24397 0 1917400 -390.244 -390.244 -0.9948665 -0.0025429737 -2.5440469 -0.43800958 -390.244 0 1917500 -390.244 -390.244 -0.23917422 -0.35143444 -0.15015633 -0.2159319 -390.244 0 1917600 -390.244 -390.244 -0.050057394 -0.11498719 0.11663476 -0.15181975 -390.244 0 1917700 -390.244 -390.244 0.0047865226 0.0041958588 0.0039974206 0.0061662884 -390.244 0 1917800 -390.244 -390.244 -1.0645817e-05 1.6472023e-05 3.3534987e-06 -5.1762973e-05 -390.244 0 1917840 -390.244 -390.244 2.9046551e-06 0.00013736957 -1.0144975e-05 -0.00011851063 -390.244 0 Loop time of 0.737915 on 1 procs for 604 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.242202455 -390.244001428 -390.244001428 Force two-norm initial, final = 0.322639 2.18606e-07 Force max component initial, final = 0.289598 1.63738e-07 Final line search alpha, max atom move = 1 1.63738e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57727 | 0.57727 | 0.57727 | 0.0 | 78.23 Neigh | 0.056049 | 0.056049 | 0.056049 | 0.0 | 7.60 Comm | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.20 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.08764 | | | 11.88 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1917840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917840 -390.19715 -390.19715 156.84716 96.400985 33.825707 340.31479 -390.19715 0 1917900 -390.19976 -390.19976 -20.096702 -23.08581 -3.1650351 -34.03926 -390.19976 0 1918000 -390.19981 -390.19981 -4.2085676 -3.6634877 -5.2487939 -3.7134212 -390.19981 0 1918100 -390.19982 -390.19982 -0.1325975 -0.16759512 -0.10612612 -0.12407126 -390.19982 0 1918200 -390.19982 -390.19982 0.0085843029 0.092307214 -0.023710209 -0.042844096 -390.19982 0 1918300 -390.19982 -390.19982 0.039275923 -0.10176653 0.040832037 0.17876226 -390.19982 0 1918400 -390.19982 -390.19982 0.056728534 0.054527409 0.10079361 0.014864588 -390.19982 0 1918500 -390.19982 -390.19982 0.035309529 0.035240772 0.052932554 0.017755262 -390.19982 0 1918600 -390.19982 -390.19982 -0.015548512 0.017767589 -0.0064146188 -0.057998505 -390.19982 0 1918601 -390.19982 -390.19982 0.0010675471 -0.003531983 -3.0530246e-05 0.0067651544 -390.19982 0 Loop time of 0.855176 on 1 procs for 761 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.197152451 -390.199815193 -390.199815193 Force two-norm initial, final = 0.453899 2.75614e-05 Force max component initial, final = 0.405612 8.06368e-06 Final line search alpha, max atom move = 1 8.06368e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73676 | 0.73676 | 0.73676 | 0.0 | 86.15 Neigh | 0.026198 | 0.026198 | 0.026198 | 0.0 | 3.06 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 2.34 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.012989 | 0.012989 | 0.012989 | 0.0 | 1.52 Other | | 0.05911 | | | 6.91 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 62 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 : 1918601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918601 -390.1504 -390.1504 223.69245 151.97356 54.821141 464.28266 -390.1504 0 1918700 -390.15451 -390.15451 -17.317458 -29.676387 -23.192616 0.91662785 -390.15451 0 1918800 -390.15456 -390.15456 1.8526 4.9446226 2.3568349 -1.7436576 -390.15456 0 1918900 -390.15456 -390.15456 0.065859502 0.15414701 -0.083545696 0.12697719 -390.15456 0 1919000 -390.15456 -390.15456 -0.014362344 -0.079091362 0.013533162 0.022471169 -390.15456 0 1919100 -390.15456 -390.15456 -0.0027149634 -0.002877657 -0.0016786047 -0.0035886284 -390.15456 0 1919200 -390.15456 -390.15456 -7.7729935e-06 6.3049615e-06 -3.5579312e-06 -2.6066011e-05 -390.15456 0 1919300 -390.15456 -390.15456 -2.6120216e-07 1.9872555e-06 -3.257229e-06 4.8636704e-07 -390.15456 0 1919400 -390.15456 -390.15456 -1.4994793e-08 4.2521341e-08 -4.4957448e-08 -4.2548271e-08 -390.15456 0 1919482 -390.15456 -390.15456 -7.053366e-09 -9.4943485e-09 -2.3944645e-09 -9.271285e-09 -390.15456 0 Loop time of 1.3294 on 1 procs for 881 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.15040332 -390.154563446 -390.154563446 Force two-norm initial, final = 0.6158 1.76359e-11 Force max component initial, final = 0.553528 1.1324e-11 Final line search alpha, max atom move = 1 1.1324e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 87.58 Neigh | 0.041762 | 0.041762 | 0.041762 | 0.0 | 3.14 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 1.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.08 Other | | 0.09793 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 111 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 : 1919482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919482 -390.10948 -390.10948 278.47002 197.90106 66.511169 570.99781 -390.10948 0 1919500 -390.11444 -390.11444 -3.4852543 -5.77285 14.962487 -19.6454 -390.11444 0 1919600 -390.11537 -390.11537 0.88775221 3.0595644 -0.64559709 0.24928935 -390.11537 0 1919700 -390.11539 -390.11539 1.4151605 2.6457409 -1.4770767 3.0768172 -390.11539 0 1919800 -390.11539 -390.11539 0.46507968 -0.016582216 1.9551721 -0.54335088 -390.11539 0 1919900 -390.11539 -390.11539 0.59602559 0.25166669 0.86847511 0.66793497 -390.11539 0 1920000 -390.11539 -390.11539 -0.012520511 -0.014329471 -0.0057960103 -0.017436053 -390.11539 0 1920100 -390.11539 -390.11539 -0.006556882 -0.0060451706 -0.0088567759 -0.0047686997 -390.11539 0 1920200 -390.11539 -390.11539 -3.4202043e-06 2.2049113e-05 1.5117736e-05 -4.7427463e-05 -390.11539 0 1920209 -390.11539 -390.11539 -2.1619599e-06 -2.5297306e-06 2.1895145e-06 -6.1456637e-06 -390.11539 0 Loop time of 1.41406 on 1 procs for 727 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.109482736 -390.11538875 -390.11538875 Force two-norm initial, final = 0.75282 1.85075e-07 Force max component initial, final = 0.681053 4.05738e-08 Final line search alpha, max atom move = 1 4.05738e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 84.69 Neigh | 0.053159 | 0.053159 | 0.053159 | 0.0 | 3.76 Comm | 0.050135 | 0.050135 | 0.050135 | 0.0 | 3.55 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1122 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 86 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 : 1920209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920209 -390.08258 -390.08258 302.03695 233.24767 58.671538 614.19163 -390.08258 0 1920300 -390.08921 -390.08921 11.793719 8.8392746 14.78684 11.755043 -390.08921 0 1920400 -390.08929 -390.08929 -0.071984219 0.18303375 -0.22716508 -0.17182133 -390.08929 0 1920500 -390.0893 -390.0893 -1.3484393 0.10276007 -1.60378 -2.544298 -390.0893 0 1920600 -390.0893 -390.0893 -0.17120045 -0.12874394 -0.17902957 -0.20582783 -390.0893 0 1920700 -390.0893 -390.0893 -0.0094924768 -0.011678398 -0.010081184 -0.0067178486 -390.0893 0 1920717 -390.0893 -390.0893 0.010036937 0.0092309811 0.036804753 -0.015924924 -390.0893 0 Loop time of 0.985121 on 1 procs for 508 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.082576825 -390.089296365 -390.089296365 Force two-norm initial, final = 0.810451 4.95059e-05 Force max component initial, final = 0.73302 4.39588e-05 Final line search alpha, max atom move = 1 4.39588e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80695 | 0.80695 | 0.80695 | 0.0 | 81.91 Neigh | 0.078678 | 0.078678 | 0.078678 | 0.0 | 7.99 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 1.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.08494 | | | 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: 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 = 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 : 1920717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920717 -390.07239 -390.07239 264.68583 227.8576 29.838091 536.36181 -390.07239 0 1920800 -390.07719 -390.07719 8.2663408 4.7418646 10.280358 9.7767998 -390.07719 0 1920900 -390.07737 -390.07737 -0.36243362 0.17211056 -0.38178554 -0.87762588 -390.07737 0 1921000 -390.07738 -390.07738 -1.2494899 -1.7084942 -1.8742907 -0.16568473 -390.07738 0 1921100 -390.07738 -390.07738 -0.54033635 1.7020996 -0.91208946 -2.4110192 -390.07738 0 1921200 -390.07738 -390.07738 -0.084631065 -0.16250417 -0.15918685 0.067797821 -390.07738 0 1921300 -390.07738 -390.07738 -0.04493592 -0.026693762 -0.040826276 -0.067287723 -390.07738 0 1921400 -390.07738 -390.07738 -0.017072629 -0.013950331 0.0034953207 -0.040762875 -390.07738 0 1921500 -390.07738 -390.07738 -0.046951607 -0.073868332 -0.003080091 -0.063906399 -390.07738 0 1921600 -390.07738 -390.07738 -0.0086657036 -0.0053244663 -0.0086430681 -0.012029576 -390.07738 0 1921700 -390.07738 -390.07738 -0.00025777085 -0.00028520557 -0.00029281394 -0.00019529304 -390.07738 0 1921800 -390.07738 -390.07738 -4.6500176e-06 -1.2441531e-05 4.5939007e-06 -6.1024225e-06 -390.07738 0 1921900 -390.07738 -390.07738 5.7727236e-09 1.9768456e-08 -2.2034689e-08 1.9584403e-08 -390.07738 0 1921987 -390.07738 -390.07738 2.4625902e-08 2.1701803e-08 3.3550068e-08 1.8625836e-08 -390.07738 0 Loop time of 2.36454 on 1 procs for 1270 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072385235 -390.077376855 -390.077376855 Force two-norm initial, final = 0.714163 5.37947e-11 Force max component initial, final = 0.640599 4.01001e-11 Final line search alpha, max atom move = 1 4.01001e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0135 | 2.0135 | 2.0135 | 0.0 | 85.15 Neigh | 0.085305 | 0.085305 | 0.085305 | 0.0 | 3.61 Comm | 0.044148 | 0.044148 | 0.044148 | 0.0 | 1.87 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.01204 | 0.01204 | 0.01204 | 0.0 | 0.51 Other | | 0.2094 | | | 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: 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 = 80 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 : 1921987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921987 -390.07199 -390.07199 182.08643 181.75695 -2.2333674 366.73571 -390.07199 0 1922000 -390.07361 -390.07361 48.962413 13.361662 88.834646 44.690933 -390.07361 0 1922100 -390.07423 -390.07423 -8.2049302 -9.1285037 -7.9070953 -7.5791915 -390.07423 0 1922200 -390.07424 -390.07424 1.0242797 0.62581776 2.8987353 -0.45171408 -390.07424 0 1922300 -390.07424 -390.07424 0.49292551 0.89909724 0.026945118 0.55273418 -390.07424 0 1922400 -390.07424 -390.07424 -0.001759014 -0.013874192 0.0082110621 0.00038608756 -390.07424 0 1922500 -390.07424 -390.07424 -0.00051474832 0.0094880881 -1.5572318e-05 -0.011016761 -390.07424 0 1922600 -390.07424 -390.07424 -0.0067281789 -0.0057332879 -0.010661838 -0.0037894111 -390.07424 0 1922609 -390.07424 -390.07424 0.00035352144 0.00067296374 0.00029914249 8.8458096e-05 -390.07424 0 Loop time of 1.22012 on 1 procs for 622 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071993726 -390.074239754 -390.074239754 Force two-norm initial, final = 0.500015 1.12391e-06 Force max component initial, final = 0.438289 8.04462e-07 Final line search alpha, max atom move = 1 8.04462e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 82.76 Neigh | 0.079805 | 0.079805 | 0.079805 | 0.0 | 6.54 Comm | 0.027884 | 0.027884 | 0.027884 | 0.0 | 2.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.1018 | | | 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: 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 = 98 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 : 1922609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922609 -390.07356 -390.07356 95.25227 122.82222 -25.619539 188.55413 -390.07356 0 1922700 -390.07412 -390.07412 -1.9098345 -6.0996809 -2.8737602 3.2439375 -390.07412 0 1922800 -390.07413 -390.07413 0.55720656 0.58271349 0.57034788 0.51855832 -390.07413 0 1922900 -390.07413 -390.07413 -0.026317838 0.18722149 0.26152675 -0.52770175 -390.07413 0 1923000 -390.07413 -390.07413 0.011454115 -0.024834977 0.0016069218 0.0575904 -390.07413 0 1923100 -390.07413 -390.07413 -0.0045730328 -0.005075702 -0.0047071522 -0.0039362441 -390.07413 0 1923200 -390.07413 -390.07413 -0.00025707309 -0.00067547626 -0.00065923133 0.00056348832 -390.07413 0 1923300 -390.07413 -390.07413 0.00014549757 1.1241379e-05 -5.0966916e-05 0.00047621823 -390.07413 0 1923318 -390.07413 -390.07413 -1.0835307e-05 -1.0170578e-05 -1.1571454e-05 -1.076389e-05 -390.07413 0 Loop time of 1.34246 on 1 procs for 709 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073564871 -390.074125436 -390.074125436 Force two-norm initial, final = 0.275499 2.45729e-08 Force max component initial, final = 0.225437 1.38393e-08 Final line search alpha, max atom move = 1 1.38393e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 88.18 Neigh | 0.032101 | 0.032101 | 0.032101 | 0.0 | 2.39 Comm | 0.029261 | 0.029261 | 0.029261 | 0.0 | 2.18 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.06 Other | | 0.09647 | | | 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: 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 = 52 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 : 1923318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923318 -390.07412 -390.07412 7.5889986 51.184762 -45.115147 16.697381 -390.07412 0 1923400 -390.07413 -390.07413 0.6548337 0.56596271 0.65623441 0.74230397 -390.07413 0 1923500 -390.07413 -390.07413 0.059411868 0.015903786 0.021971623 0.14036019 -390.07413 0 1923600 -390.07413 -390.07413 -0.0070130966 -0.0037562386 -0.0042149761 -0.013068075 -390.07413 0 1923700 -390.07413 -390.07413 0.00015085303 0.00022349581 0.00010508841 0.00012397486 -390.07413 0 1923800 -390.07413 -390.07413 3.3412001e-05 3.387538e-05 3.2493704e-05 3.3866919e-05 -390.07413 0 1923900 -390.07413 -390.07413 -2.1146794e-07 -2.0334759e-07 -2.0915915e-07 -2.2189708e-07 -390.07413 0 1924000 -390.07413 -390.07413 -3.6579282e-09 -3.6876876e-08 6.4129037e-08 -3.8225946e-08 -390.07413 0 1924045 -390.07413 -390.07413 -1.0529626e-09 -2.6252823e-11 5.9627113e-10 -3.728906e-09 -390.07413 0 Loop time of 1.27456 on 1 procs for 727 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074121769 -390.074127474 -390.074127474 Force two-norm initial, final = 0.0840194 6.96915e-12 Force max component initial, final = 0.0612097 4.45923e-12 Final line search alpha, max atom move = 1 4.45923e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1638 | 1.1638 | 1.1638 | 0.0 | 91.31 Neigh | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 1.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.09209 | | | 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 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 : 1924045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924045 -390.07369 -390.07369 -79.745798 -23.551516 -62.613171 -153.07271 -390.07369 0 1924100 -390.07414 -390.07414 4.0480435 3.9982376 4.0554813 4.0904115 -390.07414 0 1924200 -390.07416 -390.07416 -1.2333975 -0.84516218 -1.4510822 -1.4039481 -390.07416 0 1924300 -390.07416 -390.07416 0.084815952 0.22563436 0.1323152 -0.10350171 -390.07416 0 1924400 -390.07416 -390.07416 0.0082200263 0.011584491 -0.0069542153 0.020029804 -390.07416 0 1924500 -390.07416 -390.07416 0.020986799 -0.013541044 0.042985094 0.033516347 -390.07416 0 1924600 -390.07416 -390.07416 0.029347961 0.032640455 0.011652879 0.043750549 -390.07416 0 1924643 -390.07416 -390.07416 -0.03326345 -0.026891663 -0.039720212 -0.033178474 -390.07416 0 Loop time of 0.822915 on 1 procs for 598 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073686548 -390.074160677 -390.074160677 Force two-norm initial, final = 0.205414 7.2023e-05 Force max component initial, final = 0.183055 4.74934e-05 Final line search alpha, max atom move = 1 4.74934e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67057 | 0.67057 | 0.67057 | 0.0 | 81.49 Neigh | 0.070802 | 0.070802 | 0.070802 | 0.0 | 8.60 Comm | 0.015801 | 0.015801 | 0.015801 | 0.0 | 1.92 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.06491 | | | 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: 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 = 52 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 : 1924643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924643 -390.0751 -390.0751 -166.15143 -90.882249 -80.015261 -327.55679 -390.0751 0 1924700 -390.0771 -390.0771 2.9580532 3.2617664 3.9509967 1.6613964 -390.0771 0 1924800 -390.0772 -390.0772 0.77167571 0.41951125 1.0774938 0.81802206 -390.0772 0 1924900 -390.07721 -390.07721 0.0003491507 -0.037680395 -0.097957953 0.1366858 -390.07721 0 1925000 -390.07721 -390.07721 -0.0016521138 0.027885312 0.011619365 -0.044461019 -390.07721 0 1925100 -390.07721 -390.07721 -0.0014900781 0.0035685312 0.0015146701 -0.0095534356 -390.07721 0 1925200 -390.07721 -390.07721 0.00013124252 -0.00019722081 -0.00019602823 0.00078697661 -390.07721 0 1925254 -390.07721 -390.07721 -0.00094071899 -0.0014379899 -0.0013874487 3.2816247e-06 -390.07721 0 Loop time of 0.715888 on 1 procs for 611 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075096116 -390.077207259 -390.077207259 Force two-norm initial, final = 0.428297 2.39477e-06 Force max component initial, final = 0.391641 1.71865e-06 Final line search alpha, max atom move = 1 1.71865e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60882 | 0.60882 | 0.60882 | 0.0 | 85.04 Neigh | 0.030962 | 0.030962 | 0.030962 | 0.0 | 4.32 Comm | 0.02846 | 0.02846 | 0.02846 | 0.0 | 3.98 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.08 Other | | 0.04694 | | | 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: 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 = 67 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 : 1925254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925254 -390.08462 -390.08462 -258.99196 -161.07942 -105.58662 -510.30983 -390.08462 0 1925300 -390.08937 -390.08937 -17.958028 -50.18117 7.9904175 -11.683332 -390.08937 0 1925400 -390.08969 -390.08969 0.51505841 2.9850568 -7.508633 6.0687514 -390.08969 0 1925500 -390.0897 -390.0897 -0.50681493 -0.18018611 -0.98770938 -0.35254931 -390.0897 0 1925600 -390.0897 -390.0897 -0.1721789 -0.19451701 -0.15910636 -0.16291335 -390.0897 0 1925700 -390.0897 -390.0897 0.80593857 1.1281309 0.63506386 0.65462101 -390.0897 0 1925800 -390.0897 -390.0897 0.028233872 0.026814565 0.028683499 0.029203552 -390.0897 0 1925900 -390.0897 -390.0897 0.0001757941 -0.00037165314 0.0061220037 -0.0052229683 -390.0897 0 1926000 -390.0897 -390.0897 0.013657526 0.010098287 0.020415636 0.010458654 -390.0897 0 1926100 -390.0897 -390.0897 -4.6181178e-05 -6.1930839e-05 -3.3770267e-05 -4.2842428e-05 -390.0897 0 1926108 -390.0897 -390.0897 1.1249596e-07 -1.3005433e-06 -9.4785251e-07 2.5858837e-06 -390.0897 0 Loop time of 0.787735 on 1 procs for 854 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 = -390.084624444 -390.089702663 -390.089702663 Force two-norm initial, final = 0.667599 1.07404e-08 Force max component initial, final = 0.609888 3.09018e-09 Final line search alpha, max atom move = 1 3.09018e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66542 | 0.66542 | 0.66542 | 0.0 | 84.47 Neigh | 0.036134 | 0.036134 | 0.036134 | 0.0 | 4.59 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 2.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.11 Other | | 0.06229 | | | 7.91 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: 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 = 80 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 : 1926108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926108 -390.11076 -390.11076 -331.18115 -213.58679 -128.93287 -651.0238 -390.11076 0 1926200 -390.11827 -390.11827 -4.3272615 -8.3208776 -39.396789 34.735881 -390.11827 0 1926300 -390.11841 -390.11841 0.42465439 0.41469816 1.0096169 -0.15035193 -390.11841 0 1926400 -390.11841 -390.11841 0.66927059 0.36632612 0.34421953 1.2972661 -390.11841 0 1926500 -390.11841 -390.11841 -0.0030017149 0.53635753 -1.5960927 1.05073 -390.11841 0 1926600 -390.11841 -390.11841 -0.022913963 -0.07771591 -0.010503436 0.019477456 -390.11841 0 1926700 -390.11841 -390.11841 -0.0017080257 0.00087017845 -0.0036778094 -0.0023164463 -390.11841 0 1926800 -390.11841 -390.11841 -0.00021519163 -0.00036924031 -0.00024932479 -2.7009788e-05 -390.11841 0 1926900 -390.11841 -390.11841 1.1187765e-06 -9.7560409e-06 -1.9439977e-05 3.2552347e-05 -390.11841 0 1927000 -390.11841 -390.11841 2.2416556e-08 -6.0682671e-07 -3.1530422e-07 9.8938059e-07 -390.11841 0 1927100 -390.11841 -390.11841 -4.9554515e-08 -3.6470855e-08 -6.1753879e-08 -5.0438811e-08 -390.11841 0 1927114 -390.11841 -390.11841 -1.2440824e-08 -7.2421304e-09 -1.5929561e-08 -1.4150781e-08 -390.11841 0 Loop time of 1.9405 on 1 procs for 1006 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.110757587 -390.118409723 -390.118409723 Force two-norm initial, final = 0.85303 2.83919e-11 Force max component initial, final = 0.777533 1.90103e-11 Final line search alpha, max atom move = 1 1.90103e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 86.59 Neigh | 0.044073 | 0.044073 | 0.044073 | 0.0 | 2.27 Comm | 0.056084 | 0.056084 | 0.056084 | 0.0 | 2.89 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.02461 | 0.02461 | 0.02461 | 0.0 | 1.27 Other | | 0.1352 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927114 -390.1567 -390.1567 -356.46348 -227.22037 -135.14414 -707.02594 -390.1567 0 1927200 -390.16416 -390.16416 -39.834496 -10.349666 -67.458135 -41.695685 -390.16416 0 1927300 -390.16436 -390.16436 -1.6973659 -6.2055102 -3.0329967 4.1464093 -390.16436 0 1927400 -390.16436 -390.16436 -0.91844275 -1.7293475 -0.80133759 -0.22464321 -390.16436 0 1927500 -390.16436 -390.16436 0.0994079 0.10378558 0.097182647 0.097255474 -390.16436 0 1927575 -390.16436 -390.16436 0.031616628 0.014273766 0.030711498 0.04986462 -390.16436 0 Loop time of 0.64471 on 1 procs for 461 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.156704598 -390.164360464 -390.164360464 Force two-norm initial, final = 0.923909 7.89852e-05 Force max component initial, final = 0.843744 5.94997e-05 Final line search alpha, max atom move = 1 5.94997e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49061 | 0.49061 | 0.49061 | 0.0 | 76.10 Neigh | 0.087443 | 0.087443 | 0.087443 | 0.0 | 13.56 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 2.17 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.0521 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 105 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 : 1927575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927575 -390.21609 -390.21609 -329.61931 -205.05839 -115.88762 -667.91192 -390.21609 0 1927600 -390.22131 -390.22131 -29.575164 -37.578371 -18.307085 -32.840037 -390.22131 0 1927700 -390.2219 -390.2219 -5.9515874 6.458264 -2.9181943 -21.394832 -390.2219 0 1927800 -390.22191 -390.22191 -0.027418819 -0.077556867 -0.027667187 0.022967597 -390.22191 0 1927900 -390.22191 -390.22191 -0.031178454 -0.1151983 0.15955169 -0.13788876 -390.22191 0 1928000 -390.22191 -390.22191 -0.0079933218 -0.0041125487 0.035169009 -0.055036426 -390.22191 0 1928100 -390.22191 -390.22191 -0.0032126519 -0.00025353816 -0.0076594582 -0.0017249593 -390.22191 0 1928200 -390.22191 -390.22191 -0.0010039433 -0.0011135524 -0.00086304407 -0.0010352335 -390.22191 0 1928219 -390.22191 -390.22191 0.00021283598 -0.0005174131 0.00031470926 0.00084121179 -390.22191 0 Loop time of 0.600868 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.216092251 -390.221909652 -390.221909652 Force two-norm initial, final = 0.867765 1.65358e-06 Force max component initial, final = 0.79649 1.00308e-06 Final line search alpha, max atom move = 1 1.00308e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50698 | 0.50698 | 0.50698 | 0.0 | 84.37 Neigh | 0.027023 | 0.027023 | 0.027023 | 0.0 | 4.50 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 2.85 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.11 Other | | 0.04898 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 1928219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928219 -390.2793 -390.2793 -268.84571 -156.83886 -79.428268 -570.27001 -390.2793 0 1928300 -390.28323 -390.28323 -0.45484123 -1.2911126 0.65702942 -0.7304405 -390.28323 0 1928400 -390.28328 -390.28328 -1.4441302 -1.126767 -1.8297971 -1.3758265 -390.28328 0 1928500 -390.28328 -390.28328 0.1880271 0.19786466 0.23954594 0.12667071 -390.28328 0 1928600 -390.28328 -390.28328 -0.072135445 -0.086907651 -0.048308856 -0.08118983 -390.28328 0 1928644 -390.28328 -390.28328 -0.0037647236 -0.0064589134 -0.00083773874 -0.0039975187 -390.28328 0 Loop time of 0.416162 on 1 procs for 425 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 = -390.279302944 -390.2832792 -390.2832792 Force two-norm initial, final = 0.732903 1.60344e-05 Force max component initial, final = 0.679672 7.69515e-06 Final line search alpha, max atom move = 1 7.69515e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34196 | 0.34196 | 0.34196 | 0.0 | 82.17 Neigh | 0.028095 | 0.028095 | 0.028095 | 0.0 | 6.75 Comm | 0.012169 | 0.012169 | 0.012169 | 0.0 | 2.92 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.11 Other | | 0.03341 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 66 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 : 1928644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928644 -390.34015 -390.34015 -206.04844 -83.572991 -48.793217 -485.77911 -390.34015 0 1928700 -390.34308 -390.34308 -1.3096092 -2.9416321 3.5389393 -4.5261347 -390.34308 0 1928800 -390.34318 -390.34318 -5.8477446 -0.4439689 -8.4161344 -8.6831304 -390.34318 0 1928900 -390.34319 -390.34319 0.22417608 0.20078463 0.33153632 0.14020729 -390.34319 0 1929000 -390.34319 -390.34319 0.055486633 0.18362139 -0.0020990229 -0.015062469 -390.34319 0 1929100 -390.34319 -390.34319 -0.00081580466 -0.00097043976 -0.00087620231 -0.00060077191 -390.34319 0 1929200 -390.34319 -390.34319 -3.4125483e-06 -1.5912548e-06 -3.2037862e-06 -5.442604e-06 -390.34319 0 1929300 -390.34319 -390.34319 8.6602078e-07 4.4402967e-07 3.9512088e-06 -1.7971761e-06 -390.34319 0 1929400 -390.34319 -390.34319 8.6451967e-08 7.4529459e-08 1.0646787e-07 7.8358574e-08 -390.34319 0 1929450 -390.34319 -390.34319 4.8378552e-09 3.3919279e-09 4.7501613e-09 6.3714764e-09 -390.34319 0 Loop time of 1.57101 on 1 procs for 806 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340151576 -390.343186171 -390.343186171 Force two-norm initial, final = 0.610577 1.10917e-11 Force max component initial, final = 0.578737 7.59111e-12 Final line search alpha, max atom move = 1 7.59111e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3322 | 1.3322 | 1.3322 | 0.0 | 84.80 Neigh | 0.072183 | 0.072183 | 0.072183 | 0.0 | 4.59 Comm | 0.028524 | 0.028524 | 0.028524 | 0.0 | 1.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.137 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 91 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 : 1929450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929450 -390.39741 -390.39741 -178.30515 2.1561688 -45.233067 -491.83854 -390.39741 0 1929500 -390.40104 -390.40104 14.147859 20.393216 6.5763972 15.473963 -390.40104 0 1929600 -390.40123 -390.40123 4.2635497 8.5758609 -1.9556404 6.1704286 -390.40123 0 1929700 -390.40124 -390.40124 -0.82796931 -0.25322097 -1.4566105 -0.77407642 -390.40124 0 1929800 -390.40124 -390.40124 -0.33051607 -0.28134385 -0.21758678 -0.49261758 -390.40124 0 1929900 -390.40124 -390.40124 -0.081425358 0.053375975 0.023748567 -0.32140062 -390.40124 0 1930000 -390.40124 -390.40124 -0.0055512757 -0.0075273261 -0.017684337 0.0085578363 -390.40124 0 1930100 -390.40124 -390.40124 -0.001066493 -0.00065182014 -0.0012740567 -0.0012736021 -390.40124 0 1930197 -390.40124 -390.40124 1.7079582e-05 1.6881893e-05 1.6798557e-05 1.7558296e-05 -390.40124 0 Loop time of 1.50978 on 1 procs for 747 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.397409698 -390.401241814 -390.401241814 Force two-norm initial, final = 0.610648 3.64749e-08 Force max component initial, final = 0.585772 2.09146e-08 Final line search alpha, max atom move = 1 2.09146e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 79.87 Neigh | 0.078779 | 0.078779 | 0.078779 | 0.0 | 5.22 Comm | 0.066658 | 0.066658 | 0.066658 | 0.0 | 4.42 Output | 0.015785 | 0.015785 | 0.015785 | 0.0 | 1.05 Modify | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 0.61 Other | | 0.1334 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 84 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 : 1930197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930197 -390.45792 -390.45792 -224.54225 -26.152576 -56.075281 -591.3989 -390.45792 0 1930200 -390.45831 -390.45831 196.03139 48.727264 75.265055 464.10185 -390.45831 0 1930300 -390.46366 -390.46366 27.003131 27.76095 35.599623 17.648819 -390.46366 0 1930400 -390.46379 -390.46379 8.7955682 10.526792 12.503816 3.3560962 -390.46379 0 1930500 -390.4638 -390.4638 1.8150988 1.1644513 2.2605476 2.0202976 -390.4638 0 1930600 -390.4638 -390.4638 -0.01844992 -0.20233704 0.11838389 0.028603386 -390.4638 0 1930700 -390.4638 -390.4638 0.008612281 0.015160343 0.0084845274 0.0021919731 -390.4638 0 1930800 -390.4638 -390.4638 0.0002780095 0.0025783122 -0.00034315257 -0.0014011311 -390.4638 0 1930900 -390.4638 -390.4638 -2.870673e-07 -3.9886156e-06 1.9548054e-05 -1.6420641e-05 -390.4638 0 1931000 -390.4638 -390.4638 6.3448303e-08 4.1392403e-08 8.7792179e-08 6.1160326e-08 -390.4638 0 1931100 -390.4638 -390.4638 3.0946819e-09 1.3154152e-08 1.0256878e-08 -1.4126984e-08 -390.4638 0 1931180 -390.4638 -390.4638 -1.0898048e-10 -1.2157362e-09 4.307147e-10 4.5808009e-10 -390.4638 0 Loop time of 1.35565 on 1 procs for 983 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.457918165 -390.463796229 -390.463796229 Force two-norm initial, final = 0.735634 2.62939e-12 Force max component initial, final = 0.704111 1.44665e-12 Final line search alpha, max atom move = 1 1.44665e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 77.11 Neigh | 0.16511 | 0.16511 | 0.16511 | 0.0 | 12.18 Comm | 0.053929 | 0.053929 | 0.053929 | 0.0 | 3.98 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.08 Other | | 0.08997 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 332 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931180 -390.52525 -390.52525 -221.60422 -68.083295 -41.718814 -555.01056 -390.52525 0 1931200 -390.52946 -390.52946 -111.56469 -169.68655 -176.68761 11.680096 -390.52946 0 1931300 -390.53008 -390.53008 7.4670168 15.533254 -8.8350829 15.702879 -390.53008 0 1931400 -390.5301 -390.5301 0.78904785 0.67756951 0.70101809 0.98855594 -390.5301 0 1931500 -390.5301 -390.5301 -0.28510957 -0.16607714 -0.34716277 -0.3420888 -390.5301 0 1931600 -390.5301 -390.5301 0.31231854 0.51070336 0.29265818 0.13359408 -390.5301 0 1931700 -390.5301 -390.5301 -8.9662324e-05 -0.0031315439 -0.00077801466 0.0036405716 -390.5301 0 1931800 -390.5301 -390.5301 -0.0040801414 -0.0042612845 -0.010457943 0.0024788032 -390.5301 0 1931900 -390.5301 -390.5301 -0.00045087176 -0.0010510663 0.00039142098 -0.00069296999 -390.5301 0 1932000 -390.5301 -390.5301 -8.851568e-06 -1.4629463e-05 -1.111761e-05 -8.0763127e-07 -390.5301 0 1932100 -390.5301 -390.5301 -1.2936173e-07 -2.4575745e-06 1.8685128e-06 2.009765e-07 -390.5301 0 1932200 -390.5301 -390.5301 -4.1464424e-09 -1.3429627e-08 -4.5210958e-09 5.5113957e-09 -390.5301 0 1932298 -390.5301 -390.5301 -3.2984048e-09 3.0609282e-09 -4.4463824e-09 -8.5097602e-09 -390.5301 0 Loop time of 1.35422 on 1 procs for 1118 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525245844 -390.530104901 -390.530104901 Force two-norm initial, final = 0.693121 1.23796e-11 Force max component initial, final = 0.660508 1.0129e-11 Final line search alpha, max atom move = 1 1.0129e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 80.38 Neigh | 0.11897 | 0.11897 | 0.11897 | 0.0 | 8.78 Comm | 0.031961 | 0.031961 | 0.031961 | 0.0 | 2.36 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0012608 | 0.0012608 | 0.0012608 | 0.0 | 0.09 Other | | 0.1133 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 99 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932298 -390.59019 -390.59019 -234.86034 -107.73521 -61.474825 -535.37099 -390.59019 0 1932300 -390.59041 -390.59041 -53.768264 -85.06279 -96.859652 20.617649 -390.59041 0 1932400 -390.59484 -390.59484 -1.3853546 -5.9595252 1.7898378 0.013623498 -390.59484 0 1932500 -390.59487 -390.59487 -0.55205923 -0.32778607 -0.93084809 -0.39754353 -390.59487 0 1932600 -390.59487 -390.59487 -0.53429775 -0.64129793 -0.22962914 -0.73196617 -390.59487 0 1932700 -390.59487 -390.59487 0.30696972 -0.20129308 0.37448751 0.74771474 -390.59487 0 1932800 -390.59487 -390.59487 0.030168639 0.04088031 0.00073313795 0.048892469 -390.59487 0 1932900 -390.59487 -390.59487 0.042922602 0.11802965 0.028195529 -0.01745737 -390.59487 0 1933000 -390.59487 -390.59487 0.0081615969 0.0046193383 0.021575359 -0.001709906 -390.59487 0 1933100 -390.59487 -390.59487 -2.2933736e-06 3.4427544e-05 2.8138005e-05 -6.944567e-05 -390.59487 0 1933200 -390.59487 -390.59487 -3.9758553e-06 2.1405852e-05 -5.443379e-06 -2.7890039e-05 -390.59487 0 1933220 -390.59487 -390.59487 2.8224974e-08 -8.1547965e-09 -2.3248271e-07 3.2531242e-07 -390.59487 0 Loop time of 1.49205 on 1 procs for 922 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.590190092 -390.594868728 -390.594868728 Force two-norm initial, final = 0.67744 9.82393e-10 Force max component initial, final = 0.636892 3.87061e-10 Final line search alpha, max atom move = 1 3.87061e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 87.79 Neigh | 0.033598 | 0.033598 | 0.033598 | 0.0 | 2.25 Comm | 0.038138 | 0.038138 | 0.038138 | 0.0 | 2.56 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.07 Other | | 0.1092 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 72 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 : 1933220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933220 -390.64928 -390.64928 -229.4135 -117.16709 -74.602736 -496.47069 -390.64928 0 1933300 -390.65288 -390.65288 -2.897614 -41.30036 10.384298 22.223221 -390.65288 0 1933400 -390.65294 -390.65294 0.3772354 1.1408383 -0.21445106 0.20531902 -390.65294 0 1933500 -390.65294 -390.65294 0.065683714 0.049049933 0.11932173 0.028679481 -390.65294 0 1933600 -390.65294 -390.65294 0.014614229 -0.10679721 0.1425474 0.0080925039 -390.65294 0 1933700 -390.65294 -390.65294 0.22017176 0.0067984102 0.40869297 0.24502391 -390.65294 0 1933800 -390.65294 -390.65294 0.0080798462 0.00029887313 0.014657157 0.0092835086 -390.65294 0 1933900 -390.65294 -390.65294 0.0043248984 0.0091084225 0.00099954545 0.0028667274 -390.65294 0 1934000 -390.65294 -390.65294 -8.0713657e-06 -1.6806135e-05 3.2686385e-05 -4.0094347e-05 -390.65294 0 1934016 -390.65294 -390.65294 -1.307523e-05 -0.00011588249 0.00016542634 -8.8769539e-05 -390.65294 0 Loop time of 0.947278 on 1 procs for 796 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.649281292 -390.65293734 -390.65293734 Force two-norm initial, final = 0.633212 2.65059e-07 Force max component initial, final = 0.59037 1.96631e-07 Final line search alpha, max atom move = 1 1.96631e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7858 | 0.7858 | 0.7858 | 0.0 | 82.95 Neigh | 0.033688 | 0.033688 | 0.033688 | 0.0 | 3.56 Comm | 0.034748 | 0.034748 | 0.034748 | 0.0 | 3.67 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.09201 | | | 9.71 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 77 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 : 1934016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934016 -390.69372 -390.69372 -163.69442 -107.55546 -32.15361 -351.3742 -390.69372 0 1934100 -390.69518 -390.69518 -1.8984789 -1.896692 -3.6303152 -0.1684297 -390.69518 0 1934200 -390.6952 -390.6952 -1.0273067 -1.134346 -1.8405949 -0.10697921 -390.6952 0 1934300 -390.6952 -390.6952 0.066952176 -0.024837336 -0.016562802 0.24225667 -390.6952 0 1934400 -390.6952 -390.6952 -0.0055829456 0.030396905 -0.056513106 0.0093673643 -390.6952 0 1934500 -390.6952 -390.6952 -0.00050613307 -0.00020715878 0.00050163634 -0.0018128768 -390.6952 0 1934600 -390.6952 -390.6952 -1.0971331e-05 -1.0354208e-05 -1.0211842e-05 -1.2347943e-05 -390.6952 0 1934700 -390.6952 -390.6952 -2.1287949e-06 -3.1176248e-06 -8.2023993e-06 4.9336393e-06 -390.6952 0 1934800 -390.6952 -390.6952 3.1007204e-09 -1.0969496e-08 -1.0411599e-07 1.2438765e-07 -390.6952 0 1934900 -390.6952 -390.6952 -2.8343393e-09 8.5348692e-11 -5.1846498e-09 -3.4037166e-09 -390.6952 0 1934952 -390.6952 -390.6952 4.7668352e-10 -4.1193772e-10 -3.4751639e-10 2.1895047e-09 -390.6952 0 Loop time of 1.65064 on 1 procs for 936 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.693720027 -390.69520407 -390.69520407 Force two-norm initial, final = 0.450102 3.66028e-12 Force max component initial, final = 0.417676 2.60298e-12 Final line search alpha, max atom move = 1 2.60298e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4219 | 1.4219 | 1.4219 | 0.0 | 86.15 Neigh | 0.025252 | 0.025252 | 0.025252 | 0.0 | 1.53 Comm | 0.041973 | 0.041973 | 0.041973 | 0.0 | 2.54 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.1602 | | | 9.70 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 1934952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934952 -390.71558 -390.71558 -95.796089 -110.08374 10.309674 -187.6142 -390.71558 0 1935000 -390.71589 -390.71589 0.50465439 1.6281005 -0.61180627 0.49766894 -390.71589 0 1935100 -390.71591 -390.71591 -1.0423937 -0.94006607 -0.2792962 -1.9078188 -390.71591 0 1935200 -390.71591 -390.71591 -0.065825909 -0.032609113 -0.12203839 -0.04283022 -390.71591 0 1935300 -390.71591 -390.71591 0.012999592 0.030452037 0.019492552 -0.010945813 -390.71591 0 1935400 -390.71591 -390.71591 2.6049373e-05 0.00013826345 4.5302058e-05 -0.00010541738 -390.71591 0 1935500 -390.71591 -390.71591 2.7829638e-06 3.6380675e-06 2.6463131e-06 2.0645108e-06 -390.71591 0 1935600 -390.71591 -390.71591 -8.2355668e-09 -3.3634818e-08 -4.7621414e-08 5.6549532e-08 -390.71591 0 1935700 -390.71591 -390.71591 8.2887257e-09 7.6910377e-09 8.9005478e-09 8.2745917e-09 -390.71591 0 1935800 -390.71591 -390.71591 4.0962535e-10 8.3722958e-10 4.9173254e-10 -1.0008607e-10 -390.71591 0 1935820 -390.71591 -390.71591 -1.1641217e-09 1.1757936e-10 6.0808158e-10 -4.2180262e-09 -390.71591 0 Loop time of 1.73134 on 1 procs for 868 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.715584113 -390.715909772 -390.715909772 Force two-norm initial, final = 0.26265 5.16231e-12 Force max component initial, final = 0.222963 5.01301e-12 Final line search alpha, max atom move = 1 5.01301e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5565 | 1.5565 | 1.5565 | 0.0 | 89.90 Neigh | 0.014873 | 0.014873 | 0.014873 | 0.0 | 0.86 Comm | 0.039173 | 0.039173 | 0.039173 | 0.0 | 2.26 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.017152 | 0.017152 | 0.017152 | 0.0 | 0.99 Other | | 0.1034 | | | 5.97 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1935820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935820 -390.71415 -390.71415 -4.7663556 -46.883905 42.419905 -9.835067 -390.71415 0 1935900 -390.71416 -390.71416 -0.33536321 -0.088920632 -0.26833142 -0.64883757 -390.71416 0 1935967 -390.71416 -390.71416 -0.014941993 -0.016108597 -0.0068026215 -0.02191476 -390.71416 0 Loop time of 0.297084 on 1 procs for 147 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.714153297 -390.714161512 -390.714161512 Force two-norm initial, final = 0.0765042 4.05355e-05 Force max component initial, final = 0.0557102 2.60405e-05 Final line search alpha, max atom move = 1 2.60405e-05 Iterations, force evaluations = 147 294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26717 | 0.26717 | 0.26717 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004009 | 0.004009 | 0.004009 | 0.0 | 1.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.06 Other | | 0.0257 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1935967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935967 -390.69141 -390.69141 80.246148 17.648009 67.575782 155.51465 -390.69141 0 1936000 -390.69167 -390.69167 -0.93965874 -6.161289 0.11941404 3.2228988 -390.69167 0 1936100 -390.69169 -390.69169 4.1476579 7.3832408 1.62103 3.438703 -390.69169 0 1936200 -390.69169 -390.69169 -0.056545613 -0.0011374341 0.076770971 -0.24527038 -390.69169 0 1936300 -390.69169 -390.69169 0.00043849279 -0.00040309359 -0.00060971804 0.00232829 -390.69169 0 1936400 -390.69169 -390.69169 6.9264438e-07 1.2354677e-06 9.2941123e-06 -8.4516469e-06 -390.69169 0 1936493 -390.69169 -390.69169 -4.6224847e-08 -1.2573225e-07 -1.4060833e-08 1.1185416e-09 -390.69169 0 Loop time of 1.03179 on 1 procs for 526 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.691410741 -390.691687975 -390.691687975 Force two-norm initial, final = 0.208401 1.61405e-10 Force max component initial, final = 0.184791 1.49424e-10 Final line search alpha, max atom move = 1 1.49424e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88517 | 0.88517 | 0.88517 | 0.0 | 85.79 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 3.18 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 4.17 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.06 Other | | 0.07005 | | | 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: 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 = 46 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 : 1936493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936493 -390.72064 -390.72064 -109.32707 -41.198635 -72.799304 -213.98328 -390.72064 0 1936500 -390.72093 -390.72093 -14.424266 -19.846811 -13.665909 -9.7600778 -390.72093 0 1936600 -390.72111 -390.72111 0.64977472 0.65126831 0.80782506 0.4902308 -390.72111 0 1936700 -390.72111 -390.72111 -0.54821582 -0.43715551 -0.65206241 -0.55542953 -390.72111 0 1936800 -390.72111 -390.72111 0.011851381 -0.039318039 0.057232308 0.017639875 -390.72111 0 1936900 -390.72111 -390.72111 0.00552807 -0.012009529 0.04577183 -0.017178091 -390.72111 0 1937000 -390.72111 -390.72111 0.0029261058 0.0087231267 -0.002863291 0.0029184817 -390.72111 0 1937100 -390.72111 -390.72111 0.00049888373 0.00087182191 -0.0017278561 0.0023526854 -390.72111 0 1937200 -390.72111 -390.72111 0.00010286832 -0.00045340969 7.4423743e-05 0.0006875909 -390.72111 0 1937300 -390.72111 -390.72111 1.571547e-05 5.0647443e-06 1.208896e-05 2.9992706e-05 -390.72111 0 1937400 -390.72111 -390.72111 -8.1573675e-08 2.9551053e-10 -1.7816248e-07 -6.6854058e-08 -390.72111 0 1937500 -390.72111 -390.72111 1.0736505e-08 3.0343206e-08 2.6047751e-09 -7.38467e-10 -390.72111 0 1937598 -390.72111 -390.72111 -2.8928751e-09 -3.311149e-09 -3.5543875e-09 -1.813089e-09 -390.72111 0 Loop time of 2.16734 on 1 procs for 1105 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.720644741 -390.721110348 -390.721110348 Force two-norm initial, final = 0.279563 6.28038e-12 Force max component initial, final = 0.254291 4.22328e-12 Final line search alpha, max atom move = 1 4.22328e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 84.31 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 1.30 Comm | 0.074696 | 0.074696 | 0.074696 | 0.0 | 3.45 Output | 0.004658 | 0.004658 | 0.004658 | 0.0 | 0.21 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.06 Other | | 0.2312 | | | 10.67 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: 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 = 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 : 1937598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937598 -390.68443 -390.68443 139.0769 45.985002 86.756149 284.48956 -390.68443 0 1937600 -390.68449 -390.68449 -17.312211 -5.3576527 -9.8793141 -36.699667 -390.68449 0 1937700 -390.68516 -390.68516 25.402919 21.679302 47.389748 7.1397076 -390.68516 0 1937800 -390.68517 -390.68517 0.37920894 0.57172164 0.086473761 0.47943142 -390.68517 0 1937900 -390.68517 -390.68517 0.32872688 0.40310497 0.16383878 0.41923689 -390.68517 0 1938000 -390.68517 -390.68517 -0.0017347745 0.0042688306 0.01555471 -0.025027864 -390.68517 0 1938100 -390.68517 -390.68517 -0.0051922078 -0.0055719196 -0.0065352981 -0.0034694056 -390.68517 0 1938200 -390.68517 -390.68517 0.00058009236 0.0004888731 0.00041731543 0.00083408856 -390.68517 0 1938300 -390.68517 -390.68517 5.6555792e-06 4.894427e-06 5.7120986e-06 6.3602119e-06 -390.68517 0 1938400 -390.68517 -390.68517 2.0418996e-09 9.1332828e-10 5.0473729e-09 1.6499746e-10 -390.68517 0 1938500 -390.68517 -390.68517 -9.4544026e-09 -9.7603551e-09 -1.2240728e-08 -6.3621242e-09 -390.68517 0 1938574 -390.68517 -390.68517 1.9969199e-10 -6.0977561e-09 2.2143882e-09 4.4824439e-09 -390.68517 0 Loop time of 1.89746 on 1 procs for 976 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.684434899 -390.685166145 -390.685166145 Force two-norm initial, final = 0.364698 9.86626e-12 Force max component initial, final = 0.338033 7.24703e-12 Final line search alpha, max atom move = 1 7.24703e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 81.65 Neigh | 0.097003 | 0.097003 | 0.097003 | 0.0 | 5.11 Comm | 0.04292 | 0.04292 | 0.04292 | 0.0 | 2.26 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.06 Other | | 0.207 | | | 10.91 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1938574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938574 -390.64061 -390.64061 185.49543 70.772995 80.51706 405.19622 -390.64061 0 1938600 -390.64198 -390.64198 46.715185 64.645056 16.062902 59.437597 -390.64198 0 1938700 -390.64227 -390.64227 -3.0225454 5.5985845 -8.0409061 -6.6253146 -390.64227 0 1938800 -390.64228 -390.64228 -0.17429486 -0.14269035 -0.25153024 -0.12866398 -390.64228 0 1938900 -390.64228 -390.64228 -0.74205987 -1.0263718 -1.1484652 -0.051342631 -390.64228 0 1939000 -390.64228 -390.64228 -0.72637125 -1.4739638 -0.25028857 -0.45486138 -390.64228 0 1939100 -390.64228 -390.64228 -0.039851131 -0.077879601 0.059787658 -0.10146145 -390.64228 0 1939200 -390.64228 -390.64228 -0.0066605015 0.0049627272 -0.012550094 -0.012394138 -390.64228 0 1939300 -390.64228 -390.64228 1.302706e-05 -0.00019254493 0.00032357132 -9.1945211e-05 -390.64228 0 1939400 -390.64228 -390.64228 2.2119299e-05 2.5914161e-05 1.2679054e-05 2.7764682e-05 -390.64228 0 1939500 -390.64228 -390.64228 9.6188843e-08 1.9376297e-08 1.2924276e-07 1.3994748e-07 -390.64228 0 1939537 -390.64228 -390.64228 -2.1765008e-09 -7.0744084e-09 2.3874003e-09 -1.8424942e-09 -390.64228 0 Loop time of 1.86805 on 1 procs for 963 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.640606679 -390.642275622 -390.642275622 Force two-norm initial, final = 0.509118 1.61956e-11 Force max component initial, final = 0.481542 8.40955e-12 Final line search alpha, max atom move = 1 8.40955e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.5974 | 1.5974 | 0.0 | 85.51 Neigh | 0.048694 | 0.048694 | 0.048694 | 0.0 | 2.61 Comm | 0.051494 | 0.051494 | 0.051494 | 0.0 | 2.76 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.1692 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 76 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 : 1939537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939537 -390.60293 -390.60293 204.21232 97.880247 66.373495 448.38321 -390.60293 0 1939600 -390.60511 -390.60511 -9.9806559 -1.6374751 3.4791587 -31.783651 -390.60511 0 1939700 -390.60518 -390.60518 -0.67737448 -1.1341989 0.42481806 -1.3227426 -390.60518 0 1939800 -390.60518 -390.60518 -1.2234117 -0.60804518 -1.1456334 -1.9165567 -390.60518 0 1939900 -390.60518 -390.60518 -0.006153711 -0.063407936 0.0043791228 0.04056768 -390.60518 0 1940000 -390.60518 -390.60518 0.055308019 0.045169779 0.025505137 0.095249141 -390.60518 0 1940100 -390.60518 -390.60518 0.057197048 0.066483925 0.029991128 0.075116093 -390.60518 0 1940200 -390.60518 -390.60518 0.043887984 0.11679097 0.0082481061 0.0066248794 -390.60518 0 1940300 -390.60518 -390.60518 -0.03499546 0.058799496 -0.057055671 -0.1067302 -390.60518 0 1940400 -390.60518 -390.60518 -0.033761385 -0.032417664 -0.047821439 -0.021045051 -390.60518 0 1940427 -390.60518 -390.60518 0.0042892367 -0.0028340283 0.016765128 -0.0010633893 -390.60518 0 Loop time of 1.44605 on 1 procs for 890 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.602931146 -390.605178794 -390.605178794 Force two-norm initial, final = 0.564676 2.98645e-05 Force max component initial, final = 0.533006 1.99392e-05 Final line search alpha, max atom move = 1 1.99392e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 82.10 Neigh | 0.057125 | 0.057125 | 0.057125 | 0.0 | 3.95 Comm | 0.037208 | 0.037208 | 0.037208 | 0.0 | 2.57 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.07 Other | | 0.1633 | | | 11.30 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 62 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 : 1940427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940427 -390.57623 -390.57623 80.911436 -38.377234 63.25713 217.85441 -390.57623 0 1940500 -390.57658 -390.57658 2.1224064 2.0119155 2.2192351 2.1360687 -390.57658 0 1940600 -390.57659 -390.57659 0.03473635 0.047819707 0.052358299 0.0040310448 -390.57659 0 1940680 -390.57659 -390.57659 0.061101474 0.06933746 0.051865645 0.062101318 -390.57659 0 Loop time of 0.404853 on 1 procs for 253 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.5762283 -390.576585257 -390.576585257 Force two-norm initial, final = 0.277614 0.000145976 Force max component initial, final = 0.25905 8.24663e-05 Final line search alpha, max atom move = 1 8.24663e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32653 | 0.32653 | 0.32653 | 0.0 | 80.65 Neigh | 0.019888 | 0.019888 | 0.019888 | 0.0 | 4.91 Comm | 0.018203 | 0.018203 | 0.018203 | 0.0 | 4.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0047264 | 0.0047264 | 0.0047264 | 0.0 | 1.17 Other | | 0.03548 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 48 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 : 1940680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940680 -390.54931 -390.54931 -55.540744 -209.59694 57.722847 -14.74814 -390.54931 0 1940700 -390.54943 -390.54943 0.43871184 1.3559045 -0.36616487 0.3263959 -390.54943 0 1940800 -390.54943 -390.54943 0.11426928 0.27142315 -0.11634677 0.18773146 -390.54943 0 1940900 -390.54943 -390.54943 0.037359599 0.0095019795 0.060859144 0.041717673 -390.54943 0 1941000 -390.54943 -390.54943 0.0080192132 -0.0017474749 0.017693855 0.0081112598 -390.54943 0 1941100 -390.54943 -390.54943 1.5566726e-06 1.8913894e-05 -1.9394942e-05 5.1510656e-06 -390.54943 0 1941200 -390.54943 -390.54943 -1.1514494e-07 -7.5125231e-08 -1.679854e-08 -2.5351105e-07 -390.54943 0 1941300 -390.54943 -390.54943 -5.5773594e-09 -1.6377096e-08 -2.504218e-08 2.4687198e-08 -390.54943 0 1941371 -390.54943 -390.54943 1.2705254e-08 1.4168584e-08 9.018608e-09 1.492857e-08 -390.54943 0 Loop time of 0.674307 on 1 procs for 691 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 = -390.549313161 -390.549425571 -390.549425571 Force two-norm initial, final = 0.261171 3.35885e-11 Force max component initial, final = 0.249257 1.77512e-11 Final line search alpha, max atom move = 1 1.77512e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58956 | 0.58956 | 0.58956 | 0.0 | 87.43 Neigh | 0.0047531 | 0.0047531 | 0.0047531 | 0.0 | 0.70 Comm | 0.018675 | 0.018675 | 0.018675 | 0.0 | 2.77 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.11 Other | | 0.06046 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1941371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941371 -390.52251 -390.52251 -75.962193 -219.54527 42.608299 -50.949606 -390.52251 0 1941400 -390.52267 -390.52267 -4.7250055 -7.2517202 -6.0500628 -0.87323341 -390.52267 0 1941500 -390.52267 -390.52267 -1.651365 -0.87406901 -1.4664183 -2.6136078 -390.52267 0 1941600 -390.52267 -390.52267 -0.26557578 -0.18702438 -0.7819239 0.17222093 -390.52267 0 1941700 -390.52267 -390.52267 0.37504261 0.51700401 0.24437619 0.36374764 -390.52267 0 1941800 -390.52267 -390.52267 0.0015634355 -0.0039481118 -0.0094950866 0.018133505 -390.52267 0 1941900 -390.52267 -390.52267 -0.0070927045 -0.011313896 -0.001301813 -0.0086624039 -390.52267 0 1942000 -390.52267 -390.52267 0.00069132912 0.00047839016 0.0010991692 0.00049642797 -390.52267 0 1942100 -390.52267 -390.52267 -3.752499e-06 0.00016062876 -0.00020625064 3.4364382e-05 -390.52267 0 1942200 -390.52267 -390.52267 2.9091409e-08 3.4013019e-08 2.715047e-08 2.6110738e-08 -390.52267 0 1942209 -390.52267 -390.52267 6.1654879e-09 2.2828226e-08 6.9042826e-09 -1.1236045e-08 -390.52267 0 Loop time of 0.949257 on 1 procs for 838 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522510607 -390.522672385 -390.522672385 Force two-norm initial, final = 0.275742 9.17418e-11 Force max component initial, final = 0.261069 2.71511e-11 Final line search alpha, max atom move = 1 2.71511e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8191 | 0.8191 | 0.8191 | 0.0 | 86.29 Neigh | 0.011279 | 0.011279 | 0.011279 | 0.0 | 1.19 Comm | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.43 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.12 Other | | 0.09448 | | | 9.95 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1942209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942209 -390.49757 -390.49757 -23.026236 -109.82799 24.568441 16.180841 -390.49757 0 1942300 -390.49759 -390.49759 -0.22525347 -0.13772631 0.093358007 -0.63139211 -390.49759 0 1942400 -390.49759 -390.49759 -0.083759961 -0.038768702 -0.017080371 -0.19543081 -390.49759 0 1942500 -390.49759 -390.49759 0.003044112 0.0070692837 0.0046157362 -0.0025526838 -390.49759 0 1942600 -390.49759 -390.49759 0.0078884126 0.0081564717 0.0073765534 0.0081322127 -390.49759 0 1942700 -390.49759 -390.49759 -2.357975e-06 -2.1424724e-06 -4.9049143e-06 -2.6538396e-08 -390.49759 0 1942800 -390.49759 -390.49759 -9.4636279e-07 -8.474828e-08 -1.0942283e-06 -1.6601118e-06 -390.49759 0 1942900 -390.49759 -390.49759 -3.0829873e-08 -4.7582845e-08 1.7586404e-11 -4.492436e-08 -390.49759 0 1942980 -390.49759 -390.49759 2.746381e-09 3.7451691e-09 4.9886237e-09 -4.9464976e-10 -390.49759 0 Loop time of 1.051 on 1 procs for 771 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497565732 -390.497589464 -390.497589464 Force two-norm initial, final = 0.135905 9.01647e-12 Force max component initial, final = 0.130587 5.93095e-12 Final line search alpha, max atom move = 1 5.93095e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9075 | 0.9075 | 0.9075 | 0.0 | 86.35 Neigh | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.18 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 1.95 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.08 Other | | 0.1201 | | | 11.43 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1942980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942980 -390.47578 -390.47578 62.388394 57.196957 4.9333012 125.03492 -390.47578 0 1943000 -390.47588 -390.47588 -21.855386 -20.534955 -21.472846 -23.558356 -390.47588 0 1943100 -390.47589 -390.47589 -0.13660105 -0.12505708 -0.1004417 -0.18430436 -390.47589 0 1943200 -390.47589 -390.47589 -0.0015500834 0.0063223915 -0.019790649 0.0088180074 -390.47589 0 1943300 -390.47589 -390.47589 -0.0011496307 -0.00082897568 -0.001220303 -0.0013996134 -390.47589 0 1943400 -390.47589 -390.47589 -6.0095339e-07 2.3911709e-06 -6.340517e-06 2.1464859e-06 -390.47589 0 1943500 -390.47589 -390.47589 -8.3152718e-08 5.3853029e-07 1.1048412e-07 -8.9847257e-07 -390.47589 0 1943600 -390.47589 -390.47589 -1.918931e-09 -3.7899909e-09 -2.9565136e-09 9.8971157e-10 -390.47589 0 1943664 -390.47589 -390.47589 -3.1625548e-09 8.3182224e-10 -1.9453879e-09 -8.3740987e-09 -390.47589 0 Loop time of 1.10265 on 1 procs for 684 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.475776537 -390.475893341 -390.475893341 Force two-norm initial, final = 0.165916 1.12104e-11 Force max component initial, final = 0.148664 9.95654e-12 Final line search alpha, max atom move = 1 9.95654e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98326 | 0.98326 | 0.98326 | 0.0 | 89.17 Neigh | 0.01311 | 0.01311 | 0.01311 | 0.0 | 1.19 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 1.67 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.08705 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1943664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943664 -390.45924 -390.45924 129.94823 196.50115 -14.456638 207.80017 -390.45924 0 1943700 -390.45963 -390.45963 -0.19067238 4.4325126 0.29389459 -5.2984243 -390.45963 0 1943800 -390.45968 -390.45968 -0.54315897 -0.47126689 -0.69714369 -0.46106631 -390.45968 0 1943900 -390.45968 -390.45968 -0.21303175 -0.33849942 -0.047965329 -0.2526305 -390.45968 0 1944000 -390.45968 -390.45968 -0.33274077 -0.61156723 -0.090001373 -0.29665372 -390.45968 0 1944100 -390.45968 -390.45968 -0.08513215 -0.1701877 -0.048902963 -0.036305785 -390.45968 0 1944200 -390.45968 -390.45968 -0.023241648 -0.066626558 -0.010332856 0.007234469 -390.45968 0 1944300 -390.45968 -390.45968 -0.0067105469 -0.0053339042 -0.0067057871 -0.0080919492 -390.45968 0 1944400 -390.45968 -390.45968 3.932263e-05 0.0015315545 -0.00073576489 -0.00067782174 -390.45968 0 1944500 -390.45968 -390.45968 4.1483431e-06 3.6499656e-06 4.0599224e-06 4.7351414e-06 -390.45968 0 1944539 -390.45968 -390.45968 -3.1870337e-07 -5.6151188e-07 5.9644601e-07 -9.9104426e-07 -390.45968 0 Loop time of 1.37316 on 1 procs for 875 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.459243627 -390.459684278 -390.459684278 Force two-norm initial, final = 0.34488 2.37857e-09 Force max component initial, final = 0.247092 1.17848e-09 Final line search alpha, max atom move = 1 1.17848e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2495 | 1.2495 | 1.2495 | 0.0 | 90.99 Neigh | 0.026143 | 0.026143 | 0.026143 | 0.0 | 1.90 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 1.73 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.07 Other | | 0.07266 | | | 5.29 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 1944539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944539 -390.45019 -390.45019 128.35268 225.79577 -31.784787 191.04705 -390.45019 0 1944600 -390.45058 -390.45058 -15.663131 -22.315156 -4.7860108 -19.888228 -390.45058 0 1944700 -390.4506 -390.4506 1.8817461 0.7327668 4.4167329 0.49573845 -390.4506 0 1944800 -390.4506 -390.4506 0.49557425 -0.11008944 1.192634 0.40417815 -390.4506 0 1944900 -390.4506 -390.4506 0.64830875 -1.965256 0.622932 3.2872503 -390.4506 0 1945000 -390.4506 -390.4506 -0.020260929 0.031758166 -0.084873732 -0.007667221 -390.4506 0 1945100 -390.4506 -390.4506 -0.036850104 -0.018876034 -0.050700043 -0.040974235 -390.4506 0 1945200 -390.4506 -390.4506 -0.011277145 -0.025634916 -0.0011802941 -0.0070162252 -390.4506 0 1945300 -390.4506 -390.4506 0.00046026114 0.00059127201 0.00017565384 0.00061385757 -390.4506 0 1945400 -390.4506 -390.4506 2.0005262e-06 8.5337983e-07 2.8532826e-06 2.2949162e-06 -390.4506 0 Loop time of 1.67163 on 1 procs for 861 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.450187188 -390.450603089 -390.450603089 Force two-norm initial, final = 0.356937 1.01539e-08 Force max component initial, final = 0.26854 3.39488e-09 Final line search alpha, max atom move = 1 3.39488e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 87.01 Neigh | 0.029135 | 0.029135 | 0.029135 | 0.0 | 1.74 Comm | 0.055316 | 0.055316 | 0.055316 | 0.0 | 3.31 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.06 Other | | 0.1315 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1945400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945400 -390.44974 -390.44974 22.862257 98.958306 -35.969328 5.5977936 -390.44974 0 1945500 -390.44977 -390.44977 -0.0050891602 0.0052913398 -0.0010556613 -0.019503159 -390.44977 0 1945600 -390.44977 -390.44977 -0.0013865527 -0.0015254727 -0.0039832415 0.0013490561 -390.44977 0 1945700 -390.44977 -390.44977 5.2322564e-06 5.6877049e-06 2.4018338e-06 7.6072305e-06 -390.44977 0 1945800 -390.44977 -390.44977 -2.4835275e-07 -3.1727412e-07 -1.313817e-07 -2.9640243e-07 -390.44977 0 1945900 -390.44977 -390.44977 2.1073688e-08 1.3870983e-08 9.265369e-09 4.0084713e-08 -390.44977 0 1945925 -390.44977 -390.44977 -1.3521299e-09 -1.9875667e-09 -2.6721441e-10 -1.8016087e-09 -390.44977 0 Loop time of 0.635369 on 1 procs for 525 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.449743432 -390.449765781 -390.449765781 Force two-norm initial, final = 0.126174 3.59004e-12 Force max component initial, final = 0.117716 2.36408e-12 Final line search alpha, max atom move = 1 2.36408e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54473 | 0.54473 | 0.54473 | 0.0 | 85.73 Neigh | 0.013089 | 0.013089 | 0.013089 | 0.0 | 2.06 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 2.06 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.08 Other | | 0.06386 | | | 10.05 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: 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 = 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 : 1945925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945925 -390.46095 -390.46095 -123.92521 -74.297222 -37.246614 -260.23178 -390.46095 0 1946000 -390.46245 -390.46245 4.6079385 -33.991257 6.9498261 40.865247 -390.46245 0 1946100 -390.46252 -390.46252 1.2027904 -0.1201699 -1.8043944 5.5329354 -390.46252 0 1946200 -390.46253 -390.46253 0.38621389 1.3261885 0.446789 -0.61433582 -390.46253 0 1946300 -390.46253 -390.46253 0.25594399 0.33691268 0.41146747 0.019451829 -390.46253 0 1946400 -390.46253 -390.46253 0.23595773 0.290317 0.18042102 0.23713518 -390.46253 0 1946500 -390.46253 -390.46253 -0.22782477 -0.26119949 -0.12163715 -0.30063766 -390.46253 0 1946600 -390.46253 -390.46253 -0.00057971058 -0.0013979766 0.00047976288 -0.000820918 -390.46253 0 1946700 -390.46253 -390.46253 1.2248882e-05 -7.5498584e-06 2.9851649e-05 1.4444855e-05 -390.46253 0 1946800 -390.46253 -390.46253 2.7781059e-08 3.0034373e-08 2.8041312e-08 2.5267493e-08 -390.46253 0 1946882 -390.46253 -390.46253 -1.0384489e-09 -6.5536325e-09 -1.4141176e-09 4.8524034e-09 -390.46253 0 Loop time of 1.54693 on 1 procs for 957 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460946375 -390.462527075 -390.462527075 Force two-norm initial, final = 0.339496 1.18325e-11 Force max component initial, final = 0.309566 7.79453e-12 Final line search alpha, max atom move = 1 7.79453e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2397 | 1.2397 | 1.2397 | 0.0 | 80.14 Neigh | 0.15107 | 0.15107 | 0.15107 | 0.0 | 9.77 Comm | 0.063708 | 0.063708 | 0.063708 | 0.0 | 4.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.09127 | | | 5.90 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 252 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946882 -390.48623 -390.48623 -139.57715 -68.747824 -56.567314 -293.41632 -390.48623 0 1946900 -390.48752 -390.48752 20.94749 34.244954 11.125902 17.471614 -390.48752 0 1947000 -390.48777 -390.48777 -0.32640107 -2.8930399 0.99084965 0.92298703 -390.48777 0 1947100 -390.48777 -390.48777 -0.72123994 -1.3741053 -0.55656535 -0.23304919 -390.48777 0 1947200 -390.48777 -390.48777 -0.29121503 -0.23027857 -0.24472287 -0.39864365 -390.48777 0 1947300 -390.48777 -390.48777 -0.067428913 0.032411979 -0.090374578 -0.14432414 -390.48777 0 1947400 -390.48777 -390.48777 0.028089809 0.02325186 -0.022544761 0.083562327 -390.48777 0 1947500 -390.48777 -390.48777 0.005255455 0.017644319 0.004594385 -0.0064723391 -390.48777 0 1947551 -390.48777 -390.48777 -0.0020944049 -0.0030960777 -0.0013149954 -0.0018721415 -390.48777 0 Loop time of 1.11734 on 1 procs for 669 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486227877 -390.48776969 -390.48776969 Force two-norm initial, final = 0.379016 5.99126e-06 Force max component initial, final = 0.348935 3.68099e-06 Final line search alpha, max atom move = 1 3.68099e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96286 | 0.96286 | 0.96286 | 0.0 | 86.17 Neigh | 0.019544 | 0.019544 | 0.019544 | 0.0 | 1.75 Comm | 0.017354 | 0.017354 | 0.017354 | 0.0 | 1.55 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.06 Other | | 0.1167 | | | 10.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 46 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 : 1947551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947551 -390.51241 -390.51241 -94.704711 -15.541564 -70.782366 -197.7902 -390.51241 0 1947600 -390.51296 -390.51296 0.05248435 -9.0893548 6.0337443 3.2130635 -390.51296 0 1947700 -390.513 -390.513 -3.8192914 -3.7159352 -2.3823654 -5.3595736 -390.513 0 1947800 -390.513 -390.513 -0.40573507 -1.0289573 -0.026740185 -0.16150768 -390.513 0 1947900 -390.513 -390.513 -0.18433512 -0.082074141 -0.34874575 -0.12218548 -390.513 0 1948000 -390.513 -390.513 -0.0028711701 -0.0086127681 0.0017148295 -0.0017155718 -390.513 0 1948100 -390.513 -390.513 -0.0018828026 -0.00091169223 -0.0033659636 -0.0013707519 -390.513 0 1948200 -390.513 -390.513 -0.00042131725 -0.0010504488 -0.00055108206 0.00033757914 -390.513 0 1948300 -390.513 -390.513 -1.0881157e-05 -4.2652438e-06 -1.7165855e-05 -1.1212374e-05 -390.513 0 1948400 -390.513 -390.513 2.1935365e-09 1.2570261e-09 -4.7706453e-10 5.8006479e-09 -390.513 0 1948498 -390.513 -390.513 1.0217038e-09 2.4530467e-09 7.4149329e-10 -1.2942865e-10 -390.513 0 Loop time of 1.4629 on 1 procs for 947 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512406754 -390.513000526 -390.513000526 Force two-norm initial, final = 0.259291 4.18606e-12 Force max component initial, final = 0.23515 2.91574e-12 Final line search alpha, max atom move = 1 2.91574e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2605 | 1.2605 | 1.2605 | 0.0 | 86.17 Neigh | 0.054847 | 0.054847 | 0.054847 | 0.0 | 3.75 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 1.71 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1214 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 56 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 : 1948498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948498 -390.52763 -390.52763 -45.409564 22.522535 -65.538784 -93.212444 -390.52763 0 1948500 -390.52764 -390.52764 -11.874899 -20.501011 -11.118124 -4.0055627 -390.52764 0 1948600 -390.52776 -390.52776 0.81668193 0.88189427 0.55553776 1.0126138 -390.52776 0 1948700 -390.52776 -390.52776 -0.29484329 0.080947102 -0.74254749 -0.22292947 -390.52776 0 1948800 -390.52776 -390.52776 -0.24436321 -0.35558083 -0.41656589 0.039057077 -390.52776 0 1948900 -390.52776 -390.52776 0.0020046171 -0.006912612 0.0067630755 0.006163388 -390.52776 0 1949000 -390.52776 -390.52776 -0.00095070727 -0.0034707268 0.0014161858 -0.00079758079 -390.52776 0 1949076 -390.52776 -390.52776 -0.001431671 -0.0020848778 -0.00084696757 -0.0013631676 -390.52776 0 Loop time of 1.05608 on 1 procs for 578 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527627061 -390.527757197 -390.527757197 Force two-norm initial, final = 0.141572 3.13241e-06 Force max component initial, final = 0.110801 2.47788e-06 Final line search alpha, max atom move = 1 2.47788e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.925 | 0.925 | 0.925 | 0.0 | 87.59 Neigh | 0.028268 | 0.028268 | 0.028268 | 0.0 | 2.68 Comm | 0.030052 | 0.030052 | 0.030052 | 0.0 | 2.85 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.07205 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1949076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949076 -390.52689 -390.52689 5.0606801 56.922301 -53.286641 11.54638 -390.52689 0 1949100 -390.5269 -390.5269 2.9803892 1.1548077 3.0197349 4.766625 -390.5269 0 1949200 -390.5269 -390.5269 -0.041642461 -0.084586943 -0.014445415 -0.025895025 -390.5269 0 1949300 -390.5269 -390.5269 -0.001379794 -0.0010866234 0.0005052224 -0.0035579812 -390.5269 0 1949400 -390.5269 -390.5269 -0.001551931 -0.0025438222 0.00025569255 -0.0023676632 -390.5269 0 1949500 -390.5269 -390.5269 1.2556546e-06 -7.5669519e-05 8.6942903e-05 -7.5064204e-06 -390.5269 0 1949600 -390.5269 -390.5269 -6.6493148e-08 -1.2419625e-07 1.313515e-08 -8.8418349e-08 -390.5269 0 1949647 -390.5269 -390.5269 1.0431887e-08 -7.4082468e-10 5.2389131e-09 2.6797571e-08 -390.5269 0 Loop time of 0.638729 on 1 procs for 571 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526891849 -390.526898954 -390.526898954 Force two-norm initial, final = 0.0937372 3.25953e-11 Force max component initial, final = 0.0676577 3.18514e-11 Final line search alpha, max atom move = 1 3.18514e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57945 | 0.57945 | 0.57945 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013688 | 0.013688 | 0.013688 | 0.0 | 2.14 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.09 Other | | 0.04491 | | | 7.03 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1949647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949647 -390.50746 -390.50746 68.513543 92.518866 -32.003181 145.02494 -390.50746 0 1949700 -390.50776 -390.50776 -2.1418856 0.027545532 -4.1139484 -2.3392538 -390.50776 0 1949800 -390.50778 -390.50778 0.73906476 0.38414201 0.68610151 1.1469507 -390.50778 0 1949900 -390.50778 -390.50778 0.036075155 0.028688949 0.041384161 0.038152354 -390.50778 0 1950000 -390.50778 -390.50778 0.0048407113 0.044149976 -0.012001027 -0.017626814 -390.50778 0 1950100 -390.50778 -390.50778 6.6649174e-05 -0.00056311359 -0.00052975951 0.0012928206 -390.50778 0 1950200 -390.50778 -390.50778 1.4849918e-05 8.8166779e-05 0.00017743275 -0.00022104978 -390.50778 0 1950300 -390.50778 -390.50778 3.2136682e-07 4.4186898e-06 -2.0867974e-06 -1.367792e-06 -390.50778 0 1950400 -390.50778 -390.50778 9.2875778e-08 3.5532321e-07 1.5966224e-06 -1.6733183e-06 -390.50778 0 1950500 -390.50778 -390.50778 4.6707615e-09 1.1986241e-08 2.9292787e-09 -9.0323489e-10 -390.50778 0 1950594 -390.50778 -390.50778 -4.5491255e-09 -7.8501628e-09 -1.4488638e-09 -4.34835e-09 -390.50778 0 Loop time of 1.28375 on 1 procs for 947 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.507458867 -390.507780456 -390.507780456 Force two-norm initial, final = 0.213415 1.09744e-11 Force max component initial, final = 0.172378 9.33143e-12 Final line search alpha, max atom move = 1 9.33143e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 87.65 Neigh | 0.013904 | 0.013904 | 0.013904 | 0.0 | 1.08 Comm | 0.039944 | 0.039944 | 0.039944 | 0.0 | 3.11 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.08 Other | | 0.1036 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1950594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950594 -390.46879 -390.46879 138.27609 99.402428 3.0620121 312.36383 -390.46879 0 1950600 -390.46974 -390.46974 -177.0075 -211.60373 -268.06228 -51.3565 -390.46974 0 1950700 -390.47042 -390.47042 -1.2832365 -0.91123203 -1.9218672 -1.0166104 -390.47042 0 1950800 -390.47045 -390.47045 0.008633389 -0.44690145 0.37820283 0.094598783 -390.47045 0 1950900 -390.47045 -390.47045 -0.007644918 -0.38811794 0.6262239 -0.26104071 -390.47045 0 1951000 -390.47045 -390.47045 -0.013887287 0.0037703046 -0.035331572 -0.010100594 -390.47045 0 1951100 -390.47045 -390.47045 -3.4183676e-07 6.938668e-07 -2.3177226e-06 5.983455e-07 -390.47045 0 1951200 -390.47045 -390.47045 -7.1459524e-09 -1.203384e-08 -2.7953418e-09 -6.6086752e-09 -390.47045 0 1951300 -390.47045 -390.47045 -4.5274623e-09 -5.5242e-09 -6.202141e-09 -1.8560458e-09 -390.47045 0 1951311 -390.47045 -390.47045 6.297433e-10 -1.5856984e-10 8.3734452e-10 1.2104552e-09 -390.47045 0 Loop time of 1.42138 on 1 procs for 717 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468794165 -390.470446357 -390.470446357 Force two-norm initial, final = 0.404123 4.51856e-12 Force max component initial, final = 0.371325 1.43879e-12 Final line search alpha, max atom move = 1 1.43879e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 84.85 Neigh | 0.057405 | 0.057405 | 0.057405 | 0.0 | 4.04 Comm | 0.04719 | 0.04719 | 0.04719 | 0.0 | 3.32 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.05 Other | | 0.1098 | | | 7.73 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 65 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 : 1951311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951311 -390.41763 -390.41763 216.45727 104.32656 50.015139 495.03012 -390.41763 0 1951400 -390.42241 -390.42241 -51.828278 -26.492945 -12.156783 -116.8351 -390.42241 0 1951500 -390.42259 -390.42259 0.07884382 -0.20280736 -0.012666002 0.45200482 -390.42259 0 1951600 -390.4226 -390.4226 0.49964166 -0.32811356 1.9866058 -0.15956725 -390.4226 0 1951700 -390.4226 -390.4226 0.061215883 -0.016923332 -0.035647703 0.23621868 -390.4226 0 1951800 -390.4226 -390.4226 -0.24092839 -0.22270609 -0.13612198 -0.36395712 -390.4226 0 1951900 -390.4226 -390.4226 0.0067004551 0.0042589291 -0.020688573 0.036531009 -390.4226 0 1952000 -390.4226 -390.4226 -0.035263238 -0.019784693 -0.028042067 -0.057962954 -390.4226 0 1952100 -390.4226 -390.4226 0.0027617007 0.0026366108 0.0029368005 0.0027116907 -390.4226 0 1952139 -390.4226 -390.4226 3.5092484e-05 3.9435294e-05 3.7156097e-05 2.868606e-05 -390.4226 0 Loop time of 1.59218 on 1 procs for 828 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.417631195 -390.422596182 -390.422596182 Force two-norm initial, final = 0.629501 1.26358e-07 Force max component initial, final = 0.588641 4.69263e-08 Final line search alpha, max atom move = 1 4.69263e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2989 | 1.2989 | 1.2989 | 0.0 | 81.58 Neigh | 0.098758 | 0.098758 | 0.098758 | 0.0 | 6.20 Comm | 0.046553 | 0.046553 | 0.046553 | 0.0 | 2.92 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.05 Other | | 0.147 | | | 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 94 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 : 1952139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952139 -390.37058 -390.37058 261.53584 104.02561 81.450376 599.13153 -390.37058 0 1952200 -390.37845 -390.37845 -26.520963 25.490048 -48.95034 -56.102595 -390.37845 0 1952300 -390.37895 -390.37895 -0.75052305 -5.160504 3.6817113 -0.77277642 -390.37895 0 1952400 -390.37895 -390.37895 -0.77867866 -0.81780408 -1.0438682 -0.47436366 -390.37895 0 1952500 -390.37895 -390.37895 3.8445281 6.8300685 2.2186736 2.4848422 -390.37895 0 1952600 -390.37896 -390.37896 -0.24199192 -0.26311677 -0.23544391 -0.22741507 -390.37896 0 1952700 -390.37896 -390.37896 -0.1698886 -0.39411466 0.14100608 -0.25655721 -390.37896 0 1952800 -390.37896 -390.37896 -0.069578807 -0.21943585 -0.044726771 0.055426203 -390.37896 0 1952815 -390.37896 -390.37896 0.043583417 0.057626969 0.013916021 0.059207261 -390.37896 0 Loop time of 1.39864 on 1 procs for 676 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.370579815 -390.378955373 -390.378955373 Force two-norm initial, final = 0.762559 0.000112192 Force max component initial, final = 0.712835 7.04348e-05 Final line search alpha, max atom move = 1 7.04348e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 84.91 Neigh | 0.090419 | 0.090419 | 0.090419 | 0.0 | 6.46 Comm | 0.064266 | 0.064266 | 0.064266 | 0.0 | 4.59 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.05548 | | | 3.97 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: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 98 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 : 1952815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952815 -390.33818 -390.33818 195.94252 44.224461 55.026369 488.57674 -390.33818 0 1952900 -390.34441 -390.34441 -43.044567 -14.734667 3.4764496 -117.87548 -390.34441 0 1953000 -390.3445 -390.3445 0.2833409 0.1715308 0.41069709 0.26779482 -390.3445 0 1953100 -390.3445 -390.3445 0.92071636 -0.076309169 1.4344056 1.4040526 -390.3445 0 1953200 -390.3445 -390.3445 0.19684134 0.22728195 0.37865399 -0.01541193 -390.3445 0 1953300 -390.3445 -390.3445 -0.40291504 -0.27620996 -0.44833592 -0.48419924 -390.3445 0 1953400 -390.3445 -390.3445 -0.21310498 -0.20666714 -0.35438267 -0.078265134 -390.3445 0 1953500 -390.3445 -390.3445 -0.18250801 -0.18138679 -0.10911318 -0.25702406 -390.3445 0 1953600 -390.3445 -390.3445 0.10185536 0.23588441 0.0034982329 0.06618343 -390.3445 0 1953700 -390.3445 -390.3445 0.017360076 0.05454404 -0.018392386 0.015928574 -390.3445 0 1953800 -390.3445 -390.3445 0.0002695616 0.00018481982 0.00033117448 0.00029269049 -390.3445 0 1953900 -390.3445 -390.3445 1.5747918e-07 1.5304938e-06 -9.3546322e-07 -1.2259298e-07 -390.3445 0 1954000 -390.3445 -390.3445 2.7539709e-08 2.6891748e-08 1.0668884e-08 4.5058494e-08 -390.3445 0 1954100 -390.3445 -390.3445 -1.5094932e-09 -8.8605366e-09 1.6739267e-09 2.6581301e-09 -390.3445 0 1954137 -390.3445 -390.3445 9.2751438e-10 1.211497e-09 6.6627131e-10 9.0477489e-10 -390.3445 0 Loop time of 2.08519 on 1 procs for 1322 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.338177876 -390.344502744 -390.344502744 Force two-norm initial, final = 0.619912 2.9851e-12 Force max component initial, final = 0.58175 1.44364e-12 Final line search alpha, max atom move = 1 1.44364e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.712 | 1.712 | 1.712 | 0.0 | 82.10 Neigh | 0.12293 | 0.12293 | 0.12293 | 0.0 | 5.90 Comm | 0.059093 | 0.059093 | 0.059093 | 0.0 | 2.83 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0016985 | 0.0016985 | 0.0016985 | 0.0 | 0.08 Other | | 0.1892 | | | 9.07 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 87 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 : 1954137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954137 -390.31193 -390.31193 88.100428 -70.648684 35.873541 299.07643 -390.31193 0 1954200 -390.31451 -390.31451 8.8196203 24.113782 7.4745819 -5.1295026 -390.31451 0 1954300 -390.31457 -390.31457 1.3327716 0.5602419 3.0662472 0.37182583 -390.31457 0 1954400 -390.31457 -390.31457 0.44861368 0.61789682 0.68988122 0.038063014 -390.31457 0 1954500 -390.31457 -390.31457 0.56571519 0.70453952 0.74294322 0.24966284 -390.31457 0 1954600 -390.31457 -390.31457 0.10194954 0.11591068 -0.0021019903 0.19203993 -390.31457 0 1954700 -390.31457 -390.31457 0.0513911 0.00041113892 0.065813266 0.087948896 -390.31457 0 1954783 -390.31457 -390.31457 -0.040556819 -0.085446435 -0.028703619 -0.0075204033 -390.31457 0 Loop time of 1.28326 on 1 procs for 646 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.311929391 -390.314572301 -390.314572301 Force two-norm initial, final = 0.398419 0.000126774 Force max component initial, final = 0.35633 0.00010185 Final line search alpha, max atom move = 1 0.00010185 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 87.59 Neigh | 0.040184 | 0.040184 | 0.040184 | 0.0 | 3.13 Comm | 0.0498 | 0.0498 | 0.0498 | 0.0 | 3.88 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.06832 | | | 5.32 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 84 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 : 1954783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954783 -390.27856 -390.27856 9.749312 -114.91201 6.5713968 137.58855 -390.27856 0 1954800 -390.27955 -390.27955 8.853774 19.510039 7.9204689 -0.86918532 -390.27955 0 1954900 -390.27961 -390.27961 1.9318508 4.7716991 -0.94232382 1.9661769 -390.27961 0 1955000 -390.27961 -390.27961 0.15353541 0.097240971 0.14123032 0.22213494 -390.27961 0 1955100 -390.27961 -390.27961 -0.025495634 -0.12157582 -0.093195729 0.13828465 -390.27961 0 1955200 -390.27961 -390.27961 0.00075564794 0.00076859511 0.00066682445 0.00083152427 -390.27961 0 1955300 -390.27961 -390.27961 -8.9184048e-07 -3.6904043e-06 5.592201e-06 -4.5773181e-06 -390.27961 0 1955390 -390.27961 -390.27961 1.1707307e-08 1.1181604e-08 1.6821298e-08 7.1190199e-09 -390.27961 0 Loop time of 1.20499 on 1 procs for 607 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.278560828 -390.279607908 -390.279607908 Force two-norm initial, final = 0.239779 3.37202e-11 Force max component initial, final = 0.163969 2.00461e-11 Final line search alpha, max atom move = 1 2.00461e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0632 | 1.0632 | 1.0632 | 0.0 | 88.24 Neigh | 0.025202 | 0.025202 | 0.025202 | 0.0 | 2.09 Comm | 0.044446 | 0.044446 | 0.044446 | 0.0 | 3.69 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.07131 | | | 5.92 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1955390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955390 -390.23581 -390.23581 75.002469 2.2793745 10.918979 211.80905 -390.23581 0 1955400 -390.23716 -390.23716 -134.05892 12.054591 -206.23937 -207.99198 -390.23716 0 1955500 -390.23736 -390.23736 2.9041123 2.3375285 2.4967116 3.8780968 -390.23736 0 1955600 -390.23737 -390.23737 -1.5816296 -1.6082637 -1.7731908 -1.3634343 -390.23737 0 1955700 -390.23737 -390.23737 -0.00041797567 -0.010831831 0.0033795061 0.0061983983 -390.23737 0 1955800 -390.23737 -390.23737 7.5191006e-06 -3.2067894e-06 1.5083711e-05 1.068038e-05 -390.23737 0 1955900 -390.23737 -390.23737 1.2684171e-08 3.5871454e-08 2.0718662e-08 -1.8537603e-08 -390.23737 0 1956000 -390.23737 -390.23737 -3.9331069e-08 9.1854615e-09 -8.2407002e-08 -4.4771667e-08 -390.23737 0 1956069 -390.23737 -390.23737 1.00632e-09 8.885368e-10 1.2027629e-09 9.2766013e-10 -390.23737 0 Loop time of 1.15084 on 1 procs for 679 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.235813058 -390.237366154 -390.237366154 Force two-norm initial, final = 0.284822 2.98867e-12 Force max component initial, final = 0.252438 1.43362e-12 Final line search alpha, max atom move = 1 1.43362e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98015 | 0.98015 | 0.98015 | 0.0 | 85.17 Neigh | 0.029045 | 0.029045 | 0.029045 | 0.0 | 2.52 Comm | 0.058807 | 0.058807 | 0.058807 | 0.0 | 5.11 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.0819 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 56 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 : 1956069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956069 -390.18727 -390.18727 159.93647 98.427429 32.766206 348.61576 -390.18727 0 1956100 -390.18992 -390.18992 16.344483 17.738342 34.739083 -3.4439753 -390.18992 0 1956200 -390.19009 -390.19009 -0.26280071 0.012439196 -0.63911437 -0.16172697 -390.19009 0 1956300 -390.19009 -390.19009 0.068762223 -0.16747963 0.0073273599 0.36643894 -390.19009 0 1956400 -390.19009 -390.19009 -0.17444385 0.33760888 -0.28452181 -0.57641863 -390.19009 0 1956500 -390.19009 -390.19009 0.063638129 0.12752846 0.047418412 0.015967517 -390.19009 0 1956600 -390.19009 -390.19009 0.00019568615 0.00023881955 0.00015761656 0.00019062233 -390.19009 0 1956700 -390.19009 -390.19009 0.00044915669 0.00048618075 0.00029190615 0.00056938318 -390.19009 0 1956713 -390.19009 -390.19009 -3.7389113e-05 -4.6636095e-05 -3.131804e-05 -3.4213203e-05 -390.19009 0 Loop time of 0.678179 on 1 procs for 644 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.187265339 -390.190092988 -390.190092988 Force two-norm initial, final = 0.464566 8.41248e-08 Force max component initial, final = 0.415554 5.5608e-08 Final line search alpha, max atom move = 1 5.5608e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57222 | 0.57222 | 0.57222 | 0.0 | 84.38 Neigh | 0.028067 | 0.028067 | 0.028067 | 0.0 | 4.14 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 2.81 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.05799 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 57 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 : 1956713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956713 -390.13858 -390.13858 238.73528 165.84398 57.92683 492.43502 -390.13858 0 1956800 -390.14325 -390.14325 -11.061778 -12.867117 -10.825641 -9.4925757 -390.14325 0 1956900 -390.14333 -390.14333 1.0096077 2.5553901 -1.0696008 1.5430337 -390.14333 0 1957000 -390.14333 -390.14333 -0.0025949142 0.23368332 -0.25597918 0.014511123 -390.14333 0 1957100 -390.14333 -390.14333 0.029267382 0.12384455 -0.023337985 -0.012704414 -390.14333 0 1957200 -390.14333 -390.14333 0.0068672567 0.010883729 0.0048950212 0.0048230197 -390.14333 0 1957300 -390.14333 -390.14333 0.00029827797 -0.00073520948 0.00081697312 0.00081307027 -390.14333 0 1957400 -390.14333 -390.14333 3.9663362e-05 7.5953852e-05 2.3566366e-05 1.9469866e-05 -390.14333 0 1957489 -390.14333 -390.14333 1.4332809e-06 5.2985949e-07 1.8174443e-06 1.9525389e-06 -390.14333 0 Loop time of 0.959243 on 1 procs for 776 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.138575034 -390.143327334 -390.143327334 Force two-norm initial, final = 0.654113 3.25182e-09 Force max component initial, final = 0.587167 2.32842e-09 Final line search alpha, max atom move = 1 2.32842e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80275 | 0.80275 | 0.80275 | 0.0 | 83.69 Neigh | 0.035275 | 0.035275 | 0.035275 | 0.0 | 3.68 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 4.43 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.09 Other | | 0.07779 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 1957489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957489 -390.09845 -390.09845 299.14317 219.72397 72.226279 605.47925 -390.09845 0 1957500 -390.10373 -390.10373 -20.916378 -73.68556 -5.0170421 15.953469 -390.10373 0 1957600 -390.10519 -390.10519 -5.7393838 -26.340464 7.5888402 1.5334722 -390.10519 0 1957700 -390.10529 -390.10529 -0.83213497 -0.94442193 -0.51070027 -1.0412827 -390.10529 0 1957800 -390.10529 -390.10529 -0.72846287 -0.84603491 -0.70671357 -0.63264014 -390.10529 0 1957900 -390.10529 -390.10529 0.16893654 0.16155015 0.044812486 0.300447 -390.10529 0 1958000 -390.10529 -390.10529 0.0126009 0.027694955 -0.013686607 0.023794352 -390.10529 0 1958100 -390.10529 -390.10529 0.021499395 0.04582463 -0.053972962 0.072646519 -390.10529 0 1958200 -390.10529 -390.10529 -0.052360936 -0.074026922 0.098708541 -0.18176443 -390.10529 0 1958300 -390.10529 -390.10529 -0.028774616 -0.023261605 -0.043813554 -0.019248688 -390.10529 0 1958400 -390.10529 -390.10529 -0.0016994476 -0.0031634431 -0.00069431052 -0.0012405892 -390.10529 0 Loop time of 1.69843 on 1 procs for 911 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.098446972 -390.105290938 -390.105290938 Force two-norm initial, final = 0.801724 5.34438e-06 Force max component initial, final = 0.722306 3.77601e-06 Final line search alpha, max atom move = 1 3.77601e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 86.92 Neigh | 0.063661 | 0.063661 | 0.063661 | 0.0 | 3.75 Comm | 0.064477 | 0.064477 | 0.064477 | 0.0 | 3.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.07 Other | | 0.09258 | | | 5.45 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 99 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 : 1958400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958400 -390.07535 -390.07535 320.20622 255.97996 64.017807 640.62089 -390.07535 0 1958500 -390.0827 -390.0827 20.994758 28.878687 23.723635 10.38195 -390.0827 0 1958600 -390.08282 -390.08282 -2.3338753 -0.84223673 -0.41285176 -5.7465374 -390.08282 0 1958700 -390.08282 -390.08282 1.3847847 0.79800299 -0.13349574 3.4898467 -390.08282 0 1958800 -390.08282 -390.08282 -0.70928308 -0.70310636 -0.47301496 -0.95172791 -390.08282 0 1958900 -390.08282 -390.08282 -0.12347243 -0.16552172 -0.12284888 -0.082046685 -390.08282 0 1959000 -390.08282 -390.08282 0.36041249 0.62240375 0.16980339 0.28903032 -390.08282 0 1959077 -390.08282 -390.08282 0.03789421 0.12855267 0.022816093 -0.037686135 -390.08282 0 Loop time of 1.04307 on 1 procs for 677 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075346139 -390.082823741 -390.082823741 Force two-norm initial, final = 0.850624 0.000186545 Force max component initial, final = 0.76475 0.000153553 Final line search alpha, max atom move = 1 0.000153553 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89406 | 0.89406 | 0.89406 | 0.0 | 85.71 Neigh | 0.04611 | 0.04611 | 0.04611 | 0.0 | 4.42 Comm | 0.02119 | 0.02119 | 0.02119 | 0.0 | 2.03 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.08 Other | | 0.08077 | | | 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: 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 = 102 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 : 1959077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959077 -390.06994 -390.06994 265.23842 232.78133 30.674538 532.25939 -390.06994 0 1959100 -390.07398 -390.07398 -14.560564 -11.083903 -16.172528 -16.42526 -390.07398 0 1959200 -390.07486 -390.07486 -1.2820372 -2.2576882 -1.9253747 0.33695138 -390.07486 0 1959300 -390.07486 -390.07486 -2.4409425 -2.6461939 -4.2549626 -0.42167108 -390.07486 0 1959400 -390.07487 -390.07487 0.3957228 0.41847646 0.05875765 0.70993429 -390.07487 0 1959500 -390.07487 -390.07487 0.0081083284 0.033160808 -0.051957318 0.043121495 -390.07487 0 1959600 -390.07487 -390.07487 0.0016619188 0.0020625061 0.0018883395 0.0010349108 -390.07487 0 1959700 -390.07487 -390.07487 -0.0001928754 -0.00021857315 -0.00010776352 -0.00025228953 -390.07487 0 1959800 -390.07487 -390.07487 -8.1125591e-09 -4.5312096e-08 5.4376706e-08 -3.3402287e-08 -390.07487 0 1959900 -390.07487 -390.07487 -1.8289976e-09 -8.0995213e-10 -2.7939691e-09 -1.8830716e-09 -390.07487 0 1959962 -390.07487 -390.07487 -8.7117678e-10 -9.2806674e-11 -2.1622696e-09 -3.584541e-10 -390.07487 0 Loop time of 1.12053 on 1 procs for 885 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069940851 -390.074865552 -390.074865552 Force two-norm initial, final = 0.712169 4.201e-12 Force max component initial, final = 0.635891 2.58518e-12 Final line search alpha, max atom move = 1 2.58518e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87854 | 0.87854 | 0.87854 | 0.0 | 78.40 Neigh | 0.095932 | 0.095932 | 0.095932 | 0.0 | 8.56 Comm | 0.04708 | 0.04708 | 0.04708 | 0.0 | 4.20 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.09 Other | | 0.09776 | | | 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: 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 = 96 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 : 1959962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959962 -390.07228 -390.07228 168.60128 167.90473 -6.1309544 344.03007 -390.07228 0 1960000 -390.07408 -390.07408 -1.829226 4.1943445 1.7227187 -11.404741 -390.07408 0 1960100 -390.07425 -390.07425 0.51026458 1.0232721 0.44250186 0.065019768 -390.07425 0 1960200 -390.07425 -390.07425 -1.1847394 0.37766199 -2.0619914 -1.8698889 -390.07425 0 1960300 -390.07425 -390.07425 -0.072535077 -0.056827441 -0.031719787 -0.129058 -390.07425 0 1960400 -390.07425 -390.07425 -0.053135951 -0.086608205 -0.046482289 -0.02631736 -390.07425 0 1960500 -390.07425 -390.07425 -0.1711053 -0.086030691 -0.18843202 -0.23885319 -390.07425 0 1960600 -390.07425 -390.07425 -0.022860873 0.012099443 -0.054884373 -0.025797689 -390.07425 0 1960700 -390.07425 -390.07425 0.058476493 0.072334658 0.034996646 0.068098175 -390.07425 0 1960800 -390.07425 -390.07425 0.0031408492 0.0023915086 0.0047060438 0.0023249952 -390.07425 0 1960900 -390.07425 -390.07425 0.0053982152 0.0058770878 0.0038408282 0.0064767295 -390.07425 0 1961000 -390.07425 -390.07425 8.6452813e-05 1.6180114e-05 7.1433127e-05 0.0001717452 -390.07425 0 1961100 -390.07425 -390.07425 -4.9753361e-06 1.8149774e-07 -3.732018e-06 -1.1375488e-05 -390.07425 0 1961154 -390.07425 -390.07425 5.5296187e-07 -4.4274063e-08 1.1430635e-07 1.5888533e-06 -390.07425 0 Loop time of 1.89538 on 1 procs for 1192 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072278847 -390.074253159 -390.074253159 Force two-norm initial, final = 0.468314 1.92349e-09 Force max component initial, final = 0.411272 1.89948e-09 Final line search alpha, max atom move = 1 1.89948e-09 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6257 | 1.6257 | 1.6257 | 0.0 | 85.77 Neigh | 0.036008 | 0.036008 | 0.036008 | 0.0 | 1.90 Comm | 0.033279 | 0.033279 | 0.033279 | 0.0 | 1.76 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.07 Other | | 0.1988 | | | 10.49 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: 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 = 85 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 : 1961154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961154 -390.07477 -390.07477 81.140425 107.41523 -31.099149 167.1052 -390.07477 0 1961200 -390.07518 -390.07518 -5.0682347 -0.014652528 -13.153327 -2.0367245 -390.07518 0 1961300 -390.07521 -390.07521 -0.37142586 -0.81543285 0.31684965 -0.61569436 -390.07521 0 1961400 -390.07521 -390.07521 -0.26252162 -0.42354533 -0.19272082 -0.1712987 -390.07521 0 1961500 -390.07521 -390.07521 -0.09702725 -0.00075159355 -0.12340192 -0.16692823 -390.07521 0 1961600 -390.07521 -390.07521 -0.10644126 -0.12301841 -0.182582 -0.013723373 -390.07521 0 1961700 -390.07521 -390.07521 0.0077658527 0.014825823 0.032710937 -0.024239202 -390.07521 0 1961800 -390.07521 -390.07521 0.026345076 -0.035553402 0.032642668 0.081945962 -390.07521 0 1961900 -390.07521 -390.07521 0.0095299119 0.014855306 0.01622872 -0.0024942909 -390.07521 0 1962000 -390.07521 -390.07521 0.0059952361 0.023708615 0.0034427384 -0.0091656457 -390.07521 0 1962100 -390.07521 -390.07521 0.011249187 0.010447595 0.014334757 0.0089652079 -390.07521 0 1962200 -390.07521 -390.07521 0.0034878292 0.0043757087 0.0078551257 -0.0017673467 -390.07521 0 1962300 -390.07521 -390.07521 2.1931261e-06 -1.401891e-05 -2.2297779e-05 4.2896067e-05 -390.07521 0 1962400 -390.07521 -390.07521 -6.0667519e-07 -6.5379719e-07 -4.9690647e-07 -6.6932192e-07 -390.07521 0 1962479 -390.07521 -390.07521 1.7332324e-08 9.3213048e-09 4.8931075e-08 -6.2554092e-09 -390.07521 0 Loop time of 2.40676 on 1 procs for 1325 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074768189 -390.075212272 -390.075212272 Force two-norm initial, final = 0.244924 6.03852e-11 Force max component initial, final = 0.199842 5.85331e-11 Final line search alpha, max atom move = 1 5.85331e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 87.33 Neigh | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.89 Comm | 0.056189 | 0.056189 | 0.056189 | 0.0 | 2.33 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.06 Other | | 0.2256 | | | 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: 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 = 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 : 1962479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962479 -390.07517 -390.07517 1.4988285 49.139726 -48.080093 3.4368528 -390.07517 0 1962500 -390.07518 -390.07518 -0.01650155 -0.01533516 -0.030109657 -0.0040598344 -390.07518 0 1962600 -390.07518 -390.07518 0.0044644951 0.007587002 0.0013715212 0.0044349621 -390.07518 0 1962700 -390.07518 -390.07518 0.00049227619 0.0011059712 0.00077509619 -0.0004042388 -390.07518 0 1962715 -390.07518 -390.07518 -0.00077499188 -0.00099429757 -0.00042483742 -0.00090584065 -390.07518 0 Loop time of 0.434989 on 1 procs for 236 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075172095 -390.075176832 -390.075176832 Force two-norm initial, final = 0.0823546 1.69637e-06 Force max component initial, final = 0.0587767 1.1892e-06 Final line search alpha, max atom move = 1 1.1892e-06 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38913 | 0.38913 | 0.38913 | 0.0 | 89.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056853 | 0.0056853 | 0.0056853 | 0.0 | 1.31 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.06 Other | | 0.03986 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962715 -390.07371 -390.07371 -78.795176 -13.357948 -63.859835 -159.16774 -390.07371 0 1962800 -390.07417 -390.07417 -3.1818628 -4.5722081 -3.1909429 -1.7824374 -390.07417 0 1962900 -390.07418 -390.07418 -0.55482663 -0.39835721 -0.77989008 -0.48623261 -390.07418 0 1963000 -390.07418 -390.07418 0.07583927 0.39811592 -0.26727236 0.096674251 -390.07418 0 1963100 -390.07418 -390.07418 -0.22965254 -0.22491317 -0.28561761 -0.17842683 -390.07418 0 1963200 -390.07418 -390.07418 0.00027013259 0.0057083135 0.0010822682 -0.005980184 -390.07418 0 1963242 -390.07418 -390.07418 0.0037039409 -0.012051635 9.5786313e-05 0.023067671 -390.07418 0 Loop time of 0.864331 on 1 procs for 527 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073706597 -390.074176014 -390.074176014 Force two-norm initial, final = 0.211248 3.1219e-05 Force max component initial, final = 0.190383 2.7591e-05 Final line search alpha, max atom move = 1 2.7591e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75455 | 0.75455 | 0.75455 | 0.0 | 87.30 Neigh | 0.043395 | 0.043395 | 0.043395 | 0.0 | 5.02 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 1.62 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.06 Other | | 0.05179 | | | 5.99 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: 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 = 44 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 : 1963242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963242 -390.07304 -390.07304 -166.61223 -83.046694 -84.176086 -332.61391 -390.07304 0 1963300 -390.07504 -390.07504 4.6927306 0.69622765 6.5095665 6.8723978 -390.07504 0 1963400 -390.07512 -390.07512 -0.35915752 0.91747065 -0.61101788 -1.3839253 -390.07512 0 1963500 -390.07512 -390.07512 -0.21173 0.16082222 -0.35494248 -0.44106973 -390.07512 0 1963600 -390.07512 -390.07512 -0.81289469 -0.61859104 -0.98992372 -0.83016932 -390.07512 0 1963700 -390.07512 -390.07512 0.0093058222 0.018804628 0.012012339 -0.0028995003 -390.07512 0 1963800 -390.07512 -390.07512 -0.05829104 -0.058055795 -0.050606985 -0.06621034 -390.07512 0 1963900 -390.07512 -390.07512 -0.002953069 -0.0022026058 -0.0027438257 -0.0039127755 -390.07512 0 1964000 -390.07512 -390.07512 0.0003469527 0.00037774167 0.00029307973 0.0003700367 -390.07512 0 1964100 -390.07512 -390.07512 1.2422319e-09 -2.1675586e-08 8.906227e-09 1.6496054e-08 -390.07512 0 1964200 -390.07512 -390.07512 1.0717473e-08 9.5270149e-09 9.2335758e-09 1.3391829e-08 -390.07512 0 1964235 -390.07512 -390.07512 8.4871355e-10 1.2304766e-09 6.0977648e-10 7.058876e-10 -390.07512 0 Loop time of 1.28611 on 1 procs for 993 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073040199 -390.075117746 -390.075117746 Force two-norm initial, final = 0.432792 2.1771e-12 Force max component initial, final = 0.397771 1.47094e-12 Final line search alpha, max atom move = 1 1.47094e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 84.85 Neigh | 0.028547 | 0.028547 | 0.028547 | 0.0 | 2.22 Comm | 0.084667 | 0.084667 | 0.084667 | 0.0 | 6.58 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.08 Other | | 0.08047 | | | 6.26 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: 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 = 68 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 : 1964235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964235 -390.07947 -390.07947 -268.59695 -165.76967 -115.46147 -524.5597 -390.07947 0 1964300 -390.08443 -390.08443 32.613668 21.067965 23.767122 53.005916 -390.08443 0 1964400 -390.08475 -390.08475 -0.13805386 0.47179363 -0.67018 -0.21577521 -390.08475 0 1964500 -390.08477 -390.08477 0.56478483 0.96372852 0.7155145 0.015111455 -390.08477 0 1964600 -390.08477 -390.08477 -0.081808401 -0.081290446 -0.16186384 -0.0022709208 -390.08477 0 1964700 -390.08477 -390.08477 0.053026224 -0.11852031 -0.005278114 0.2828771 -390.08477 0 1964800 -390.08477 -390.08477 -0.0098753677 -0.02387221 -0.00030728996 -0.0054466029 -390.08477 0 1964900 -390.08477 -390.08477 -0.00030932971 -0.00027462929 -0.00050492347 -0.00014843638 -390.08477 0 1965000 -390.08477 -390.08477 -3.5359889e-07 2.3938678e-07 3.727267e-07 -1.6729101e-06 -390.08477 0 1965100 -390.08477 -390.08477 1.8749941e-08 6.6130186e-08 -4.7256271e-08 3.7375908e-08 -390.08477 0 1965194 -390.08477 -390.08477 5.4800615e-09 3.3388305e-09 6.404976e-10 1.2460856e-08 -390.08477 0 Loop time of 1.17589 on 1 procs for 959 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.079472549 -390.084772543 -390.084772543 Force two-norm initial, final = 0.687673 1.58504e-11 Force max component initial, final = 0.627059 1.48943e-11 Final line search alpha, max atom move = 1 1.48943e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93406 | 0.93406 | 0.93406 | 0.0 | 79.43 Neigh | 0.072661 | 0.072661 | 0.072661 | 0.0 | 6.18 Comm | 0.075045 | 0.075045 | 0.075045 | 0.0 | 6.38 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.08 Other | | 0.09303 | | | 7.91 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: 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 = 138 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965194 -390.1031 -390.1031 -356.0495 -230.67758 -145.20622 -692.2647 -390.1031 0 1965200 -390.10762 -390.10762 288.42349 298.93823 93.908723 472.42352 -390.10762 0 1965300 -390.1117 -390.1117 5.4913769 -17.198064 34.733385 -1.0611899 -390.1117 0 1965400 -390.11178 -390.11178 0.2293145 0.66554535 1.6588313 -1.6364332 -390.11178 0 1965500 -390.11178 -390.11178 0.36410779 0.69358589 0.59103905 -0.19230158 -390.11178 0 1965600 -390.11178 -390.11178 -0.0044439616 -1.1675531 -1.1606186 2.3148398 -390.11178 0 1965700 -390.11178 -390.11178 -0.052854885 -0.11623459 -0.067119794 0.024789731 -390.11178 0 1965748 -390.11178 -390.11178 -0.021293261 -0.0031563375 -0.08211979 0.021396345 -390.11178 0 Loop time of 0.736523 on 1 procs for 554 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.103096524 -390.111780804 -390.111780804 Force two-norm initial, final = 0.909361 0.000102957 Force max component initial, final = 0.826958 9.80147e-05 Final line search alpha, max atom move = 1 9.80147e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57229 | 0.57229 | 0.57229 | 0.0 | 77.70 Neigh | 0.041614 | 0.041614 | 0.041614 | 0.0 | 5.65 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 4.43 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.08 Other | | 0.08933 | | | 12.13 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: 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 = 103 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965748 -390.15 -390.15 -387.80153 -248.57185 -151.54461 -763.28814 -390.15 0 1965800 -390.15858 -390.15858 -10.750015 -9.1036265 -12.640217 -10.506203 -390.15858 0 1965900 -390.15891 -390.15891 3.1577635 3.5410295 2.7258488 3.206412 -390.15891 0 1966000 -390.15892 -390.15892 -1.8066982 -0.88000667 -0.79773734 -3.7423506 -390.15892 0 1966100 -390.15892 -390.15892 -0.11177871 0.043669848 0.087332456 -0.46633844 -390.15892 0 1966200 -390.15892 -390.15892 -0.23362292 -0.52582251 0.52831835 -0.70336459 -390.15892 0 1966300 -390.15892 -390.15892 -0.050934487 -0.069190871 -0.027976097 -0.055636494 -390.15892 0 1966400 -390.15892 -390.15892 -0.020118016 -0.0097243745 -0.037583539 -0.013046135 -390.15892 0 1966422 -390.15892 -390.15892 -0.02354752 -0.027942899 -0.033961829 -0.008737832 -390.15892 0 Loop time of 0.937385 on 1 procs for 674 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.150001377 -390.158917581 -390.158917581 Force two-norm initial, final = 0.998842 5.39181e-05 Force max component initial, final = 0.911006 4.05034e-05 Final line search alpha, max atom move = 1 4.05034e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77366 | 0.77366 | 0.77366 | 0.0 | 82.53 Neigh | 0.035702 | 0.035702 | 0.035702 | 0.0 | 3.81 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 3.36 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.07 Other | | 0.09574 | | | 10.21 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 84 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 : 1966422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966422 -390.21347 -390.21347 -350.28782 -218.64672 -122.62433 -709.59241 -390.21347 0 1966500 -390.21985 -390.21985 -0.34382519 -0.15553084 0.80420308 -1.6801478 -390.21985 0 1966600 -390.21993 -390.21993 -7.8857872 -12.477913 -10.83517 -0.34427874 -390.21993 0 1966700 -390.21994 -390.21994 -1.0853321 -1.1606411 -1.0589251 -1.03643 -390.21994 0 1966800 -390.21994 -390.21994 -0.0003622016 0.0056296755 0.001270427 -0.0079867073 -390.21994 0 1966836 -390.21994 -390.21994 -0.00016472696 -0.00018686663 0.0043227774 -0.0046300916 -390.21994 0 Loop time of 0.418696 on 1 procs for 414 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.213466057 -390.21994386 -390.21994386 Force two-norm initial, final = 0.921637 1.02847e-05 Force max component initial, final = 0.846243 5.52131e-06 Final line search alpha, max atom move = 1 5.52131e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34057 | 0.34057 | 0.34057 | 0.0 | 81.34 Neigh | 0.031766 | 0.031766 | 0.031766 | 0.0 | 7.59 Comm | 0.012512 | 0.012512 | 0.012512 | 0.0 | 2.99 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.11 Other | | 0.0333 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 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 : 1966836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966836 -390.28138 -390.28138 -273.44909 -157.85133 -76.564544 -585.93139 -390.28138 0 1966900 -390.28536 -390.28536 -5.3835669 -17.9072 1.0130617 0.74343781 -390.28536 0 1967000 -390.28545 -390.28545 -0.17193602 -0.32934128 -0.8013651 0.61489831 -390.28545 0 1967100 -390.28545 -390.28545 -1.8558126 -1.8428507 -1.6192848 -2.1053024 -390.28545 0 1967200 -390.28545 -390.28545 -0.14718663 -0.19873793 -0.11620386 -0.12661809 -390.28545 0 1967300 -390.28545 -390.28545 0.044300155 0.072942778 0.035954203 0.024003483 -390.28545 0 1967311 -390.28545 -390.28545 -0.0061277534 -0.01832486 0.011905612 -0.011964012 -390.28545 0 Loop time of 0.724322 on 1 procs for 475 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.281383243 -390.285454643 -390.285454643 Force two-norm initial, final = 0.751114 3.09934e-05 Force max component initial, final = 0.698357 2.1833e-05 Final line search alpha, max atom move = 1 2.1833e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58392 | 0.58392 | 0.58392 | 0.0 | 80.62 Neigh | 0.044977 | 0.044977 | 0.044977 | 0.0 | 6.21 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 5.50 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.07 Other | | 0.05501 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967311 -390.34578 -390.34578 -190.38485 -68.248669 -38.836638 -464.06923 -390.34578 0 1967400 -390.34836 -390.34836 7.1139787 -30.500536 41.485643 10.356829 -390.34836 0 1967500 -390.34839 -390.34839 -0.11882127 -0.63078177 -1.0697742 1.3440922 -390.34839 0 1967600 -390.34839 -390.34839 -0.10433744 -0.11358284 -0.07149914 -0.12793034 -390.34839 0 1967700 -390.34839 -390.34839 -0.00018860938 -0.00074778881 -0.0019452582 0.0021272189 -390.34839 0 1967800 -390.34839 -390.34839 -0.00025385465 -0.00026315976 -0.00019474919 -0.00030365501 -390.34839 0 1967900 -390.34839 -390.34839 3.090919e-05 1.1021823e-05 3.5915203e-05 4.5790545e-05 -390.34839 0 1968000 -390.34839 -390.34839 -7.7817918e-08 -4.1311213e-08 -6.8562667e-08 -1.2357987e-07 -390.34839 0 1968100 -390.34839 -390.34839 2.6219971e-08 1.0742508e-08 3.443716e-08 3.3480245e-08 -390.34839 0 1968200 -390.34839 -390.34839 -4.4323042e-09 -3.6615568e-09 -4.7769577e-09 -4.8583982e-09 -390.34839 0 1968248 -390.34839 -390.34839 2.9592607e-09 5.636201e-09 2.8740763e-09 3.6750473e-10 -390.34839 0 Loop time of 1.43907 on 1 procs for 937 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.345776928 -390.34839366 -390.34839366 Force two-norm initial, final = 0.580336 7.66825e-12 Force max component initial, final = 0.552891 6.71291e-12 Final line search alpha, max atom move = 1 6.71291e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 85.19 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 1.87 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 1.74 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.16 | | | 11.12 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 64 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 : 1968248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968248 -390.40338 -390.40338 -135.24633 34.861697 -29.309508 -411.29118 -390.40338 0 1968300 -390.40569 -390.40569 -43.963443 -54.861468 -6.1987028 -70.830159 -390.40569 0 1968400 -390.4058 -390.4058 1.6664709 2.9946686 -0.98155898 2.9863031 -390.4058 0 1968500 -390.4058 -390.4058 -0.27352938 -0.47301015 -0.0019856287 -0.34559235 -390.4058 0 1968600 -390.4058 -390.4058 -0.0077010105 0.0063800786 -0.05379711 0.024313999 -390.4058 0 1968700 -390.4058 -390.4058 0.033880163 0.042359605 0.013184568 0.046096315 -390.4058 0 1968800 -390.4058 -390.4058 0.0050430582 0.010076089 0.0025262717 0.0025268136 -390.4058 0 1968900 -390.4058 -390.4058 0.0010879067 0.0024044051 -0.00056109819 0.0014204131 -390.4058 0 1969000 -390.4058 -390.4058 9.7549824e-09 2.2153472e-07 -1.8288136e-07 -9.3884123e-09 -390.4058 0 1969100 -390.4058 -390.4058 1.8206395e-08 1.2420409e-08 1.9691376e-08 2.2507401e-08 -390.4058 0 1969130 -390.4058 -390.4058 2.052784e-09 1.7644646e-09 -1.4643035e-09 5.858191e-09 -390.4058 0 Loop time of 1.63685 on 1 procs for 882 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40337752 -390.40580372 -390.40580372 Force two-norm initial, final = 0.511666 1.11669e-11 Force max component initial, final = 0.489879 6.97862e-12 Final line search alpha, max atom move = 1 6.97862e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3814 | 1.3814 | 1.3814 | 0.0 | 84.40 Neigh | 0.033788 | 0.033788 | 0.033788 | 0.0 | 2.06 Comm | 0.090809 | 0.090809 | 0.090809 | 0.0 | 5.55 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.06 Other | | 0.1296 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 48 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 : 1969130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969130 -390.45814 -390.45814 -202.36426 -13.129661 -59.287812 -534.67531 -390.45814 0 1969200 -390.46298 -390.46298 30.673835 51.143452 12.276434 28.60162 -390.46298 0 1969300 -390.46319 -390.46319 0.37404334 0.020913457 0.43353707 0.66767951 -390.46319 0 1969400 -390.46319 -390.46319 -1.8868984 -2.8119259 -0.1613014 -2.6874681 -390.46319 0 1969500 -390.46319 -390.46319 -0.098310544 0.19807329 -0.30264628 -0.19035864 -390.46319 0 1969600 -390.46319 -390.46319 -0.018717411 -0.10078991 -0.13172158 0.17635926 -390.46319 0 1969700 -390.46319 -390.46319 -0.0014676281 -0.0070526717 -0.0073938064 0.010043594 -390.46319 0 1969800 -390.46319 -390.46319 -0.0011124367 -0.00089548492 -0.0014801101 -0.00096171524 -390.46319 0 1969900 -390.46319 -390.46319 2.1053256e-08 4.239041e-08 4.2815893e-08 -2.2046534e-08 -390.46319 0 1969903 -390.46319 -390.46319 -1.4328614e-07 -1.3550343e-07 -1.484067e-07 -1.4594829e-07 -390.46319 0 Loop time of 1.39443 on 1 procs for 773 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458136173 -390.463190039 -390.463190039 Force two-norm initial, final = 0.665931 3.73773e-10 Force max component initial, final = 0.636695 1.76646e-10 Final line search alpha, max atom move = 1 1.76646e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 84.47 Neigh | 0.039549 | 0.039549 | 0.039549 | 0.0 | 2.84 Comm | 0.062172 | 0.062172 | 0.062172 | 0.0 | 4.46 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1137 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 74 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 : 1969903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969903 -390.52078 -390.52078 -259.36586 -94.296141 -76.557429 -607.244 -390.52078 0 1970000 -390.52741 -390.52741 21.710328 21.750322 31.569419 11.811241 -390.52741 0 1970100 -390.52748 -390.52748 0.42093265 0.38003152 0.47687545 0.40589097 -390.52748 0 1970200 -390.52748 -390.52748 -0.0027797984 -0.23510313 -0.24121281 0.46797654 -390.52748 0 1970300 -390.52748 -390.52748 -0.39758529 -0.22686836 -0.2829916 -0.68289591 -390.52748 0 1970400 -390.52748 -390.52748 -0.013677856 -0.010271755 -0.0095661131 -0.021195701 -390.52748 0 1970500 -390.52748 -390.52748 -0.00030472537 -2.1520603e-05 -0.00016776541 -0.0007248901 -390.52748 0 1970600 -390.52748 -390.52748 -1.1638928e-05 -1.984491e-06 -6.0979353e-06 -2.6834357e-05 -390.52748 0 1970700 -390.52748 -390.52748 -2.1592688e-08 3.8434693e-08 -5.895689e-08 -4.4255868e-08 -390.52748 0 1970800 -390.52748 -390.52748 -6.7101322e-09 -2.7089235e-09 -9.9387059e-09 -7.4827673e-09 -390.52748 0 1970860 -390.52748 -390.52748 2.1298964e-11 -1.6579892e-10 3.0408268e-10 -7.4386863e-11 -390.52748 0 Loop time of 1.63715 on 1 procs for 957 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520778751 -390.527480168 -390.527480168 Force two-norm initial, final = 0.765282 8.11914e-13 Force max component initial, final = 0.722816 3.61751e-13 Final line search alpha, max atom move = 1 3.61751e-13 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 85.36 Neigh | 0.063805 | 0.063805 | 0.063805 | 0.0 | 3.90 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 2.61 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0011952 | 0.0011952 | 0.0011952 | 0.0 | 0.07 Other | | 0.1318 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970860 -390.59035 -390.59035 -302.81339 -142.12415 -111.46666 -654.84935 -390.59035 0 1970900 -390.59756 -390.59756 -2.3455885 31.002716 -6.3953442 -31.644137 -390.59756 0 1971000 -390.59799 -390.59799 0.57449972 1.7640522 0.20137919 -0.24193225 -390.59799 0 1971100 -390.598 -390.598 0.44836801 -0.0060750685 0.20374737 1.1474317 -390.598 0 1971200 -390.598 -390.598 0.42009564 -0.04075362 0.89513504 0.40590549 -390.598 0 1971300 -390.598 -390.598 -0.18207486 -0.67475559 0.12442923 0.004101763 -390.598 0 1971400 -390.598 -390.598 -0.032881099 -0.037559263 -0.010344675 -0.05073936 -390.598 0 1971500 -390.598 -390.598 -0.0034118451 0.00020991565 -0.0031274529 -0.007317998 -390.598 0 1971600 -390.598 -390.598 -0.0015165339 -0.001264783 -0.0050608906 0.0017760718 -390.598 0 1971700 -390.598 -390.598 -2.8893469e-05 -2.370386e-05 -3.0962131e-05 -3.2014415e-05 -390.598 0 1971800 -390.598 -390.598 -7.8771084e-09 -3.0703184e-08 2.6947358e-08 -1.9875498e-08 -390.598 0 1971900 -390.598 -390.598 5.6406279e-09 -1.1067807e-09 4.8683792e-09 1.3160285e-08 -390.598 0 1971925 -390.598 -390.598 -3.0929057e-09 -4.3335793e-09 -3.9328988e-10 -4.5518479e-09 -390.598 0 Loop time of 1.4639 on 1 procs for 1065 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.59034508 -390.597996686 -390.597996686 Force two-norm initial, final = 0.837127 7.60904e-12 Force max component initial, final = 0.779081 5.4163e-12 Final line search alpha, max atom move = 1 5.4163e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 86.15 Neigh | 0.039753 | 0.039753 | 0.039753 | 0.0 | 2.72 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 2.28 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.09 Other | | 0.1281 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 78 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 : 1971925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971925 -390.66008 -390.66008 -259.81971 -135.59652 -90.096923 -553.76569 -390.66008 0 1972000 -390.66436 -390.66436 -0.53422256 -2.5992182 3.674078 -2.6775275 -390.66436 0 1972100 -390.66444 -390.66444 -1.6042486 2.490672 -2.5373821 -4.7660357 -390.66444 0 1972200 -390.66444 -390.66444 -0.41209206 -0.75001375 -0.25394382 -0.23231861 -390.66444 0 1972300 -390.66444 -390.66444 -0.16401548 0.0062156082 -0.11874506 -0.37951698 -390.66444 0 1972400 -390.66444 -390.66444 -0.13134061 -0.28084771 -0.052324561 -0.060849557 -390.66444 0 1972500 -390.66444 -390.66444 -0.13189347 -0.12056184 -0.23966995 -0.035448633 -390.66444 0 1972600 -390.66444 -390.66444 -0.18726266 0.13938017 -0.37369744 -0.32747071 -390.66444 0 1972700 -390.66444 -390.66444 0.074893378 0.090064074 0.056246102 0.078369958 -390.66444 0 1972800 -390.66444 -390.66444 0.0027217324 0.0024652636 0.0029425569 0.0027573768 -390.66444 0 1972900 -390.66444 -390.66444 0.00018202513 0.00052624373 -9.3144744e-06 2.9146143e-05 -390.66444 0 1973000 -390.66444 -390.66444 2.0798286e-06 8.8437253e-06 -7.7015524e-05 7.4411284e-05 -390.66444 0 1973100 -390.66444 -390.66444 -2.1067691e-07 -9.4544222e-07 1.0699226e-07 2.0641922e-07 -390.66444 0 1973200 -390.66444 -390.66444 -2.4630661e-09 -2.0707145e-09 -2.8597964e-09 -2.4586875e-09 -390.66444 0 1973227 -390.66444 -390.66444 -9.8843486e-10 -7.9255178e-10 -3.8280924e-09 1.6553396e-09 -390.66444 0 Loop time of 2.31508 on 1 procs for 1302 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660081757 -390.664437846 -390.664437846 Force two-norm initial, final = 0.708557 5.39166e-12 Force max component initial, final = 0.65845 4.5497e-12 Final line search alpha, max atom move = 1 4.5497e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8988 | 1.8988 | 1.8988 | 0.0 | 82.02 Neigh | 0.12144 | 0.12144 | 0.12144 | 0.0 | 5.25 Comm | 0.061414 | 0.061414 | 0.061414 | 0.0 | 2.65 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.06 Other | | 0.2317 | | | 10.01 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1973227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973227 -390.71141 -390.71141 -181.6543 -129.72943 -38.376422 -376.85703 -390.71141 0 1973300 -390.71297 -390.71297 -1.1967724 -1.1114225 -0.89734356 -1.5815512 -390.71297 0 1973400 -390.71301 -390.71301 0.48720375 0.4786372 0.15625168 0.82672238 -390.71301 0 1973500 -390.71301 -390.71301 0.3954408 0.56392596 0.4151279 0.20726854 -390.71301 0 1973600 -390.71301 -390.71301 0.084187196 0.05380661 0.25230938 -0.0535544 -390.71301 0 1973700 -390.71301 -390.71301 0.058082418 0.056675629 0.061359396 0.056212229 -390.71301 0 1973800 -390.71301 -390.71301 0.016245976 0.028527731 0.013936229 0.006273969 -390.71301 0 1973900 -390.71301 -390.71301 0.014559322 0.033930033 -0.0052813647 0.015029297 -390.71301 0 1974000 -390.71301 -390.71301 8.7059812e-05 0.00011677615 0.00010579257 3.8610715e-05 -390.71301 0 1974100 -390.71301 -390.71301 3.3937792e-06 5.0215952e-06 1.014719e-05 -4.987448e-06 -390.71301 0 1974200 -390.71301 -390.71301 3.1062132e-08 2.8350029e-08 1.0568763e-07 -4.0851265e-08 -390.71301 0 1974300 -390.71301 -390.71301 -9.0551529e-09 -9.6505576e-09 -6.0916232e-09 -1.1423278e-08 -390.71301 0 1974353 -390.71301 -390.71301 -6.7953872e-09 -9.6425882e-09 -7.3217031e-09 -3.4218702e-09 -390.71301 0 Loop time of 1.44326 on 1 procs for 1126 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.711409811 -390.713013337 -390.713013337 Force two-norm initial, final = 0.487946 1.49868e-11 Force max component initial, final = 0.447921 1.14578e-11 Final line search alpha, max atom move = 1 1.14578e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 86.45 Neigh | 0.034516 | 0.034516 | 0.034516 | 0.0 | 2.39 Comm | 0.03358 | 0.03358 | 0.03358 | 0.0 | 2.33 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.10 Other | | 0.1259 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 60 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 : 1974353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974353 -390.73768 -390.73768 -106.22284 -121.78352 6.2741951 -203.1592 -390.73768 0 1974400 -390.73803 -390.73803 -0.66641495 -0.4092485 -0.34256148 -1.2474349 -390.73803 0 1974500 -390.73805 -390.73805 0.35438016 -0.049501964 0.58643941 0.52620304 -390.73805 0 1974600 -390.73805 -390.73805 0.29491202 -0.28823313 0.95954351 0.21342567 -390.73805 0 1974700 -390.73805 -390.73805 0.095139914 0.13194164 0.02528727 0.12819083 -390.73805 0 1974800 -390.73805 -390.73805 0.26712683 0.60853553 0.041594549 0.15125042 -390.73805 0 1974900 -390.73805 -390.73805 0.017980971 -0.0036199856 0.037901623 0.019661276 -390.73805 0 1975000 -390.73805 -390.73805 0.0020743558 0.0042651917 0.000496265 0.0014616107 -390.73805 0 1975014 -390.73805 -390.73805 0.00018322529 7.30253e-05 0.00031350598 0.00016314458 -390.73805 0 Loop time of 0.744476 on 1 procs for 661 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.737684848 -390.738052347 -390.738052347 Force two-norm initial, final = 0.285623 6.68133e-07 Force max component initial, final = 0.241409 3.72433e-07 Final line search alpha, max atom move = 1 3.72433e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6049 | 0.6049 | 0.6049 | 0.0 | 81.25 Neigh | 0.019208 | 0.019208 | 0.019208 | 0.0 | 2.58 Comm | 0.032881 | 0.032881 | 0.032881 | 0.0 | 4.42 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.10 Other | | 0.0866 | | | 11.63 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 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 : 1975014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975014 -390.73983 -390.73983 -8.8312089 -51.343989 44.721372 -19.871009 -390.73983 0 1975100 -390.73984 -390.73984 0.2900195 0.20023292 0.7327674 -0.062941822 -390.73984 0 1975200 -390.73984 -390.73984 0.0025643527 -0.13903678 -0.24486256 0.39159239 -390.73984 0 1975300 -390.73984 -390.73984 -0.0044673107 0.0051963674 -0.010695278 -0.0079030209 -390.73984 0 1975400 -390.73984 -390.73984 -0.00077516078 0.00050225207 -0.0020830819 -0.00074465246 -390.73984 0 1975500 -390.73984 -390.73984 -3.6982549e-06 7.1941197e-07 -7.8121713e-06 -4.0020054e-06 -390.73984 0 1975600 -390.73984 -390.73984 1.9413167e-09 2.4752224e-09 7.4523685e-10 2.6034908e-09 -390.73984 0 1975700 -390.73984 -390.73984 -1.1530016e-10 -3.76027e-10 -1.2230888e-10 1.5243539e-10 -390.73984 0 1975708 -390.73984 -390.73984 1.4413517e-10 3.4931107e-11 1.6143153e-10 2.3604286e-10 -390.73984 0 Loop time of 0.817484 on 1 procs for 694 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.739831937 -390.739838461 -390.739838461 Force two-norm initial, final = 0.0843508 1.09165e-12 Force max component initial, final = 0.0610023 2.86229e-13 Final line search alpha, max atom move = 1 2.86229e-13 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71877 | 0.71877 | 0.71877 | 0.0 | 87.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 2.31 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07885 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1975708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975708 -390.72012 -390.72012 80.376905 18.026805 75.130929 147.97298 -390.72012 0 1975800 -390.72032 -390.72032 -3.6562226 -1.8394738 -5.1065469 -4.022647 -390.72032 0 1975900 -390.72032 -390.72032 -0.12720738 -0.64624602 -0.40849902 0.6731229 -390.72032 0 1976000 -390.72032 -390.72032 0.23762439 0.34758212 0.33286837 0.032422681 -390.72032 0 1976100 -390.72032 -390.72032 0.002344611 0.061954819 -0.029369375 -0.025551611 -390.72032 0 1976200 -390.72032 -390.72032 -0.0027645217 -0.0031896974 -0.0028803865 -0.0022234814 -390.72032 0 1976262 -390.72032 -390.72032 -0.00017284169 -0.00039391521 4.215165e-05 -0.0001667615 -390.72032 0 Loop time of 0.901705 on 1 procs for 554 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.72011588 -390.720322572 -390.720322572 Force two-norm initial, final = 0.202292 5.49823e-07 Force max component initial, final = 0.175806 4.68081e-07 Final line search alpha, max atom move = 1 4.68081e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73416 | 0.73416 | 0.73416 | 0.0 | 81.42 Neigh | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.10 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 3.46 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.10 Other | | 0.1165 | | | 12.92 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: 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 = 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 : 1976262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976262 -390.74134 -390.74134 -84.865191 -32.900325 -64.100158 -157.59509 -390.74134 0 1976300 -390.74155 -390.74155 -6.0932839 -3.3025181 -15.717827 0.74049303 -390.74155 0 1976400 -390.74157 -390.74157 -1.0074205 -0.84871701 -3.1135425 0.93999783 -390.74157 0 1976500 -390.74157 -390.74157 -0.254267 -0.19467429 -0.62396405 0.055837332 -390.74157 0 1976600 -390.74157 -390.74157 -0.14986893 -0.021165068 -0.33893799 -0.089503736 -390.74157 0 1976700 -390.74157 -390.74157 0.00097117851 0.0026983029 0.00088543511 -0.00067020244 -390.74157 0 1976800 -390.74157 -390.74157 8.7321082e-05 0.00084425352 -0.00043598987 -0.0001463004 -390.74157 0 1976900 -390.74157 -390.74157 1.1907836e-06 9.2320862e-07 1.9125498e-07 2.4578873e-06 -390.74157 0 1977000 -390.74157 -390.74157 -9.4647706e-09 -1.9650931e-08 2.7339269e-09 -1.1477308e-08 -390.74157 0 1977100 -390.74157 -390.74157 -2.4809965e-09 1.6394135e-08 -3.9232863e-09 -1.9913839e-08 -390.74157 0 1977200 -390.74157 -390.74157 3.2756598e-09 2.7445371e-09 -4.0308807e-09 1.1113323e-08 -390.74157 0 1977261 -390.74157 -390.74157 -5.5196598e-09 -9.6620288e-09 -1.4578348e-09 -5.4391158e-09 -390.74157 0 Loop time of 1.4411 on 1 procs for 999 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.741335918 -390.741571852 -390.741571852 Force two-norm initial, final = 0.210095 1.36033e-11 Force max component initial, final = 0.187256 1.14789e-11 Final line search alpha, max atom move = 1 1.14789e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 86.39 Neigh | 0.01089 | 0.01089 | 0.01089 | 0.0 | 0.76 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 2.93 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.09 Other | | 0.1415 | | | 9.82 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1977261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977261 -390.70643 -390.70643 142.25667 51.306653 97.289858 278.17349 -390.70643 0 1977300 -390.70698 -390.70698 -33.171421 -32.044561 -42.651213 -24.818491 -390.70698 0 1977400 -390.70705 -390.70705 1.8792119 1.5016032 1.857097 2.2789354 -390.70705 0 1977500 -390.70706 -390.70706 0.19173735 0.53387203 0.16343774 -0.12209772 -390.70706 0 1977600 -390.70706 -390.70706 0.050677657 0.00029438013 0.063264711 0.08847388 -390.70706 0 1977700 -390.70706 -390.70706 -0.005084846 -0.0057648719 0.002267748 -0.011757414 -390.70706 0 1977800 -390.70706 -390.70706 4.7597954e-05 3.2232151e-05 -0.00041070242 0.00052126413 -390.70706 0 1977900 -390.70706 -390.70706 2.3838418e-05 5.9389616e-05 6.6095231e-05 -5.3969594e-05 -390.70706 0 1978000 -390.70706 -390.70706 -2.8902072e-07 1.0424087e-06 2.9717909e-06 -4.8812617e-06 -390.70706 0 1978100 -390.70706 -390.70706 -4.8078811e-09 -5.9809914e-09 -3.1391555e-09 -5.3034964e-09 -390.70706 0 1978167 -390.70706 -390.70706 3.613532e-09 2.193999e-09 5.6738212e-09 2.9727759e-09 -390.70706 0 Loop time of 1.17615 on 1 procs for 906 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.706427379 -390.707057362 -390.707057362 Force two-norm initial, final = 0.36092 9.89508e-12 Force max component initial, final = 0.330494 6.74237e-12 Final line search alpha, max atom move = 1 6.74237e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99601 | 0.99601 | 0.99601 | 0.0 | 84.68 Neigh | 0.026344 | 0.026344 | 0.026344 | 0.0 | 2.24 Comm | 0.037705 | 0.037705 | 0.037705 | 0.0 | 3.21 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.09 Other | | 0.1148 | | | 9.76 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 54 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 : 1978167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978167 -390.66274 -390.66274 186.01887 69.583365 94.217019 394.25624 -390.66274 0 1978200 -390.66402 -390.66402 9.5923142 -2.4021663 8.5746555 22.604453 -390.66402 0 1978300 -390.66421 -390.66421 -0.071938921 -0.31907246 0.29412355 -0.19086786 -390.66421 0 1978400 -390.66421 -390.66421 0.52754403 0.48985446 0.91575733 0.1770203 -390.66421 0 1978500 -390.66421 -390.66421 0.45519283 0.49420746 0.056926555 0.81444447 -390.66421 0 1978600 -390.66422 -390.66422 0.055745758 0.047638053 -0.017626669 0.13722589 -390.66422 0 1978700 -390.66422 -390.66422 0.17097685 -0.10053866 0.35095033 0.26251889 -390.66422 0 1978800 -390.66422 -390.66422 0.0075145888 0.020840444 -0.00022143622 0.0019247585 -390.66422 0 1978813 -390.66422 -390.66422 -0.0025922415 -0.00092341842 -0.0078545568 0.0010012507 -390.66422 0 Loop time of 1.25075 on 1 procs for 646 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.662738519 -390.664215716 -390.664215716 Force two-norm initial, final = 0.498189 1.00623e-05 Force max component initial, final = 0.468495 9.33704e-06 Final line search alpha, max atom move = 1 9.33704e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96747 | 0.96747 | 0.96747 | 0.0 | 77.35 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 8.92 Comm | 0.03502 | 0.03502 | 0.03502 | 0.0 | 2.80 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.1358 | | | 10.86 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 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 : 1978813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978813 -390.62326 -390.62326 209.23738 97.02436 80.978275 449.7095 -390.62326 0 1978900 -390.62545 -390.62545 -1.0790961 2.9042567 5.6217941 -11.763339 -390.62545 0 1979000 -390.62547 -390.62547 0.95720638 -0.0028003559 1.2481476 1.6262719 -390.62547 0 1979100 -390.62547 -390.62547 0.75290035 1.5164648 -0.19644431 0.93868051 -390.62547 0 1979200 -390.62547 -390.62547 -0.45851757 -0.56810827 -0.61296229 -0.19448216 -390.62547 0 1979300 -390.62547 -390.62547 -0.143604 -0.23029103 0.058986135 -0.25950711 -390.62547 0 1979400 -390.62547 -390.62547 -0.16767426 -0.36125861 -0.1220553 -0.019708882 -390.62547 0 1979500 -390.62547 -390.62547 -0.13785015 0.0063494614 -0.26075478 -0.15914514 -390.62547 0 1979600 -390.62547 -390.62547 -0.039402477 -0.052402182 -0.03980693 -0.025998319 -390.62547 0 1979700 -390.62547 -390.62547 -0.031796368 -0.014148873 -0.044767267 -0.036472964 -390.62547 0 1979701 -390.62547 -390.62547 0.03724077 0.074178936 0.01895833 0.018585044 -390.62547 0 Loop time of 1.68529 on 1 procs for 888 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.623260274 -390.625469806 -390.625469806 Force two-norm initial, final = 0.567927 0.000111586 Force max component initial, final = 0.534528 8.81928e-05 Final line search alpha, max atom move = 1 8.81928e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4095 | 1.4095 | 1.4095 | 0.0 | 83.64 Neigh | 0.068455 | 0.068455 | 0.068455 | 0.0 | 4.06 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 2.34 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.06 Other | | 0.1668 | | | 9.89 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1979701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979701 -390.59489 -390.59489 96.670056 -24.717088 67.440924 247.28633 -390.59489 0 1979800 -390.59537 -390.59537 -1.1415842 -0.88127729 -1.3401525 -1.2033229 -390.59537 0 1979900 -390.59537 -390.59537 0.27159125 0.26897619 0.26980133 0.27599621 -390.59537 0 1980000 -390.59537 -390.59537 0.034851399 0.046149234 0.039661104 0.018743861 -390.59537 0 1980100 -390.59537 -390.59537 0.070697666 0.049731996 0.050624196 0.11173681 -390.59537 0 1980200 -390.59537 -390.59537 0.0037985274 0.016906783 0.0012114519 -0.0067226523 -390.59537 0 1980300 -390.59537 -390.59537 0.01317075 0.035714954 -0.034079149 0.037876445 -390.59537 0 1980400 -390.59537 -390.59537 0.0081738324 0.0066935231 0.0063746594 0.011453315 -390.59537 0 1980500 -390.59537 -390.59537 0.00012069797 0.00038444341 0.00072340387 -0.00074575337 -390.59537 0 1980600 -390.59537 -390.59537 2.4659641e-06 -1.1437806e-05 1.0275256e-05 8.5604421e-06 -390.59537 0 1980700 -390.59537 -390.59537 6.54043e-08 2.6490574e-07 -5.8504162e-07 5.1634879e-07 -390.59537 0 1980800 -390.59537 -390.59537 -1.4644437e-08 -7.6574747e-09 -1.6445021e-08 -1.9830816e-08 -390.59537 0 1980861 -390.59537 -390.59537 8.9243095e-09 3.9424396e-08 1.3049342e-09 -1.3956402e-08 -390.59537 0 Loop time of 2.11195 on 1 procs for 1160 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.594891511 -390.595370779 -390.595370779 Force two-norm initial, final = 0.311058 5.13375e-11 Force max component initial, final = 0.29402 4.68855e-11 Final line search alpha, max atom move = 1 4.68855e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8076 | 1.8076 | 1.8076 | 0.0 | 85.59 Neigh | 0.039932 | 0.039932 | 0.039932 | 0.0 | 1.89 Comm | 0.069134 | 0.069134 | 0.069134 | 0.0 | 3.27 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.06 Other | | 0.1938 | | | 9.18 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1980861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980861 -390.56738 -390.56738 -59.215161 -216.2089 50.350028 -11.78661 -390.56738 0 1980900 -390.56749 -390.56749 0.0064912079 0.99301304 -0.15564718 -0.81789224 -390.56749 0 1981000 -390.56749 -390.56749 0.52491821 0.38682042 0.6425922 0.54534199 -390.56749 0 1981100 -390.56749 -390.56749 -0.0051939128 0.0041243875 -0.049031908 0.029325782 -390.56749 0 1981200 -390.56749 -390.56749 -0.012478572 -0.004875899 -0.028094632 -0.0044651833 -390.56749 0 1981300 -390.56749 -390.56749 -9.8662698e-05 -0.00054916821 -0.00097004777 0.0012232279 -390.56749 0 1981400 -390.56749 -390.56749 5.9361548e-07 -4.9486949e-07 -6.1900819e-07 2.8947241e-06 -390.56749 0 1981486 -390.56749 -390.56749 9.3041574e-07 9.3763495e-07 9.3818841e-07 9.1542386e-07 -390.56749 0 Loop time of 1.12895 on 1 procs for 625 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.56737955 -390.567494245 -390.567494245 Force two-norm initial, final = 0.266392 2.26159e-09 Force max component initial, final = 0.257102 1.11537e-09 Final line search alpha, max atom move = 1 1.11537e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92589 | 0.92589 | 0.92589 | 0.0 | 82.01 Neigh | 0.018935 | 0.018935 | 0.018935 | 0.0 | 1.68 Comm | 0.031524 | 0.031524 | 0.031524 | 0.0 | 2.79 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.06 Other | | 0.1517 | | | 13.44 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1981486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981486 -390.54029 -390.54029 -85.471695 -230.37366 31.578542 -57.619962 -390.54029 0 1981500 -390.54045 -390.54045 2.1275357 -0.021631216 8.1614719 -1.7572337 -390.54045 0 1981600 -390.54047 -390.54047 -0.11052752 -0.049988907 -0.1138241 -0.16776956 -390.54047 0 1981700 -390.54047 -390.54047 -0.015889023 -0.011482431 -0.021536446 -0.014648191 -390.54047 0 1981800 -390.54047 -390.54047 -0.0024101594 -0.018515057 -0.0058317076 0.017116286 -390.54047 0 1981900 -390.54047 -390.54047 9.7648032e-05 -6.9010801e-05 0.00035098679 1.096811e-05 -390.54047 0 1982000 -390.54047 -390.54047 -1.5141536e-08 -2.3579587e-08 -9.2899386e-09 -1.2555083e-08 -390.54047 0 1982100 -390.54047 -390.54047 4.9792658e-09 6.4578747e-09 4.4529096e-09 4.0270132e-09 -390.54047 0 1982106 -390.54047 -390.54047 -7.6851523e-10 1.0358153e-09 -4.0388135e-10 -2.9374797e-09 -390.54047 0 Loop time of 1.07666 on 1 procs for 620 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540286716 -390.540467006 -390.540467006 Force two-norm initial, final = 0.28804 5.10043e-12 Force max component initial, final = 0.273925 3.49231e-12 Final line search alpha, max atom move = 1 3.49231e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8153 | 0.8153 | 0.8153 | 0.0 | 75.73 Neigh | 0.03993 | 0.03993 | 0.03993 | 0.0 | 3.71 Comm | 0.068368 | 0.068368 | 0.068368 | 0.0 | 6.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.1521 | | | 14.13 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 1982106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982106 -390.51519 -390.51519 -28.794844 -114.83042 18.343477 10.102415 -390.51519 0 1982200 -390.51521 -390.51521 -0.44426955 -0.66639642 -0.40336065 -0.26305159 -390.51521 0 1982299 -390.51521 -390.51521 0.071757007 0.14744697 0.08435359 -0.016529537 -390.51521 0 Loop time of 0.215316 on 1 procs for 193 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51518612 -390.515210655 -390.515210655 Force two-norm initial, final = 0.139515 0.000243973 Force max component initial, final = 0.136523 0.000175322 Final line search alpha, max atom move = 1 0.000175322 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18731 | 0.18731 | 0.18731 | 0.0 | 86.99 Neigh | 0.00213 | 0.00213 | 0.00213 | 0.0 | 0.99 Comm | 0.0058165 | 0.0058165 | 0.0058165 | 0.0 | 2.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.11 Other | | 0.01981 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1982299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982299 -390.49313 -390.49313 63.819418 60.128756 8.8429887 122.48651 -390.49313 0 1982300 -390.49314 -390.49314 -28.892161 -30.387635 -61.70314 5.4142919 -390.49314 0 1982400 -390.49325 -390.49325 -3.251637 -4.0977858 -2.1911889 -3.4659362 -390.49325 0 1982500 -390.49326 -390.49326 0.11878007 0.16268151 0.012719479 0.18093923 -390.49326 0 1982600 -390.49326 -390.49326 0.035775548 -0.0022109861 0.07092182 0.038615809 -390.49326 0 1982672 -390.49326 -390.49326 -0.0041007343 -0.017189876 0.0066604609 -0.0017727874 -390.49326 0 Loop time of 0.610951 on 1 procs for 373 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493133912 -390.493255431 -390.493255431 Force two-norm initial, final = 0.165178 2.45266e-05 Force max component initial, final = 0.14562 2.04371e-05 Final line search alpha, max atom move = 1 2.04371e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53432 | 0.53432 | 0.53432 | 0.0 | 87.46 Neigh | 0.010598 | 0.010598 | 0.010598 | 0.0 | 1.73 Comm | 0.011893 | 0.011893 | 0.011893 | 0.0 | 1.95 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.07 Other | | 0.0536 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 1982672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982672 -390.47641 -390.47641 133.38065 201.59453 -4.9889295 203.53635 -390.47641 0 1982700 -390.47681 -390.47681 41.850399 44.127277 38.920559 42.50336 -390.47681 0 1982800 -390.47686 -390.47686 2.6660008 5.6971314 2.5015435 -0.20067254 -390.47686 0 1982900 -390.47686 -390.47686 1.1673776 1.5563861 2.3314524 -0.38570555 -390.47686 0 1983000 -390.47686 -390.47686 1.164928 2.4776519 0.6369625 0.38016956 -390.47686 0 1983100 -390.47687 -390.47687 -0.68446088 -0.85285331 -0.59976419 -0.60076514 -390.47687 0 1983200 -390.47687 -390.47687 -0.029679045 0.02456363 -0.042037479 -0.071563287 -390.47687 0 1983300 -390.47687 -390.47687 -0.0013127869 0.00088601664 0.00040776602 -0.0052321432 -390.47687 0 1983400 -390.47687 -390.47687 0.0034709223 0.0031510878 0.0038564047 0.0034052742 -390.47687 0 1983500 -390.47687 -390.47687 -7.1826461e-06 4.5522914e-07 1.4624625e-05 -3.6627792e-05 -390.47687 0 1983600 -390.47687 -390.47687 9.7079857e-08 -7.1296e-08 5.2793397e-08 3.0974217e-07 -390.47687 0 1983604 -390.47687 -390.47687 7.3891005e-09 3.6863827e-08 1.9458243e-08 -3.4154769e-08 -390.47687 0 Loop time of 1.18466 on 1 procs for 932 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.476414517 -390.476866138 -390.476866138 Force two-norm initial, final = 0.345297 8.70528e-11 Force max component initial, final = 0.241999 4.38282e-11 Final line search alpha, max atom move = 1 4.38282e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 87.78 Neigh | 0.016081 | 0.016081 | 0.016081 | 0.0 | 1.36 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 2.46 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.09 Other | | 0.09817 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1983604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983604 -390.46763 -390.46763 123.11308 221.83671 -26.312073 173.81459 -390.46763 0 1983700 -390.46798 -390.46798 -7.5641633 -5.6583863 -13.401229 -3.6328749 -390.46798 0 1983800 -390.46799 -390.46799 -0.41535726 -0.45981491 -0.28617499 -0.50008188 -390.46799 0 1983900 -390.46799 -390.46799 0.038575794 0.26443879 0.010985901 -0.15969731 -390.46799 0 1984000 -390.46799 -390.46799 0.58566023 0.83593819 0.52609111 0.39495138 -390.46799 0 1984100 -390.46799 -390.46799 0.039836419 0.069210912 0.022586938 0.027711408 -390.46799 0 1984165 -390.46799 -390.46799 -0.0059076626 -0.0098247245 -0.0070733449 -0.00082491816 -390.46799 0 Loop time of 0.743581 on 1 procs for 561 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467626267 -390.467988714 -390.467988714 Force two-norm initial, final = 0.339476 1.6839e-05 Force max component initial, final = 0.263809 1.16827e-05 Final line search alpha, max atom move = 1 1.16827e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5975 | 0.5975 | 0.5975 | 0.0 | 80.35 Neigh | 0.023697 | 0.023697 | 0.023697 | 0.0 | 3.19 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 5.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.10 Other | | 0.08186 | | | 11.01 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1984165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984165 -390.46811 -390.46811 -6.7411472 69.051874 -46.45223 -42.823086 -390.46811 0 1984200 -390.4682 -390.4682 6.0638518 0.59405678 9.5956314 8.0018673 -390.4682 0 1984300 -390.4682 -390.4682 -0.27113961 -1.0864486 0.10971202 0.16331773 -390.4682 0 1984400 -390.4682 -390.4682 0.56552295 0.46393121 0.44287773 0.7897599 -390.4682 0 1984500 -390.4682 -390.4682 0.051612863 0.072973686 0.062718738 0.019146166 -390.4682 0 1984600 -390.4682 -390.4682 -0.0032348427 -0.0060500865 -0.0022500497 -0.0014043918 -390.4682 0 1984700 -390.4682 -390.4682 0.0014516251 0.0014005738 -0.00092051791 0.0038748195 -390.4682 0 1984800 -390.4682 -390.4682 4.2254491e-06 6.5247843e-06 8.096908e-06 -1.945345e-06 -390.4682 0 1984900 -390.4682 -390.4682 1.0184498e-06 -6.0370104e-06 1.1084221e-06 7.9839377e-06 -390.4682 0 1984995 -390.4682 -390.4682 -1.0226205e-08 3.4656606e-08 1.8959956e-08 -8.4295176e-08 -390.4682 0 Loop time of 1.23506 on 1 procs for 830 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468113618 -390.468204258 -390.468204258 Force two-norm initial, final = 0.114704 1.12682e-10 Force max component initial, final = 0.0821331 1.00268e-10 Final line search alpha, max atom move = 1 1.00268e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 89.25 Neigh | 0.0089743 | 0.0089743 | 0.0089743 | 0.0 | 0.73 Comm | 0.038251 | 0.038251 | 0.038251 | 0.0 | 3.10 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.08 Other | | 0.08437 | | | 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: 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 = 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 : 1984995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984995 -390.48107 -390.48107 -137.89642 -80.258075 -52.444974 -280.9862 -390.48107 0 1985000 -390.48194 -390.48194 -117.7814 -117.30681 -349.07908 113.04169 -390.48194 0 1985100 -390.48272 -390.48272 -15.173677 -20.182101 -13.054222 -12.284708 -390.48272 0 1985200 -390.48273 -390.48273 0.57109849 1.0267321 0.64489659 0.041666836 -390.48273 0 1985300 -390.48273 -390.48273 0.43512209 0.52257892 0.18556113 0.59722621 -390.48273 0 1985400 -390.48273 -390.48273 0.027821798 -0.015529689 -0.0096407496 0.10863583 -390.48273 0 1985500 -390.48273 -390.48273 0.065126494 0.11958538 0.05468779 0.021106309 -390.48273 0 1985600 -390.48273 -390.48273 -0.16160611 -0.10053191 -0.20279858 -0.18148785 -390.48273 0 1985700 -390.48273 -390.48273 -0.034384088 -0.042234765 -0.051474892 -0.0094426077 -390.48273 0 1985800 -390.48273 -390.48273 -0.020772526 -0.030017867 -0.015885224 -0.016414487 -390.48273 0 1985900 -390.48273 -390.48273 -0.0014148554 0.00075197185 -0.0016677053 -0.0033288328 -390.48273 0 1986000 -390.48273 -390.48273 -8.1813247e-05 -0.00012143224 -0.00024909447 0.00012508697 -390.48273 0 1986100 -390.48273 -390.48273 -1.7529763e-06 1.7050588e-05 -3.7571145e-05 1.5261628e-05 -390.48273 0 1986200 -390.48273 -390.48273 5.2170236e-09 6.6638723e-09 2.5189411e-09 6.4682573e-09 -390.48273 0 1986214 -390.48273 -390.48273 2.8936113e-09 2.7334216e-09 2.6814043e-09 3.266008e-09 -390.48273 0 Loop time of 1.88451 on 1 procs for 1219 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481067605 -390.482729808 -390.482729808 Force two-norm initial, final = 0.367892 9.08153e-12 Force max component initial, final = 0.334203 3.88481e-12 Final line search alpha, max atom move = 1 3.88481e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5724 | 1.5724 | 1.5724 | 0.0 | 83.44 Neigh | 0.062388 | 0.062388 | 0.062388 | 0.0 | 3.31 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 2.47 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.07 Other | | 0.2016 | | | 10.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 68 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 : 1986214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986214 -390.50644 -390.50644 -127.78377 -48.782396 -66.246125 -268.32279 -390.50644 0 1986300 -390.50761 -390.50761 -8.7530485 -9.0284456 -10.370085 -6.8606146 -390.50761 0 1986400 -390.50763 -390.50763 0.0045541835 -0.2617227 0.3082362 -0.032850953 -390.50763 0 1986500 -390.50763 -390.50763 -0.021915778 -0.0048225567 -0.068084195 0.0071594188 -390.50763 0 1986600 -390.50763 -390.50763 -0.02231346 -0.050301807 -0.016668007 2.9435762e-05 -390.50763 0 1986700 -390.50763 -390.50763 -4.1613134e-05 4.2041554e-05 -2.6282551e-05 -0.00014059841 -390.50763 0 1986800 -390.50763 -390.50763 -2.2072102e-05 -2.3102078e-05 -2.4084352e-05 -1.9029875e-05 -390.50763 0 1986900 -390.50763 -390.50763 -1.7315777e-05 -1.4664647e-05 -2.1463871e-05 -1.5818812e-05 -390.50763 0 1987000 -390.50763 -390.50763 1.4153486e-07 9.9236891e-08 1.4652501e-07 1.7884268e-07 -390.50763 0 1987081 -390.50763 -390.50763 -4.9056369e-09 2.3081722e-08 -3.5777857e-09 -3.4220847e-08 -390.50763 0 Loop time of 0.997276 on 1 procs for 867 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.506440721 -390.507631169 -390.507631169 Force two-norm initial, final = 0.346336 4.95252e-11 Force max component initial, final = 0.319042 4.06928e-11 Final line search alpha, max atom move = 1 4.06928e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84709 | 0.84709 | 0.84709 | 0.0 | 84.94 Neigh | 0.026698 | 0.026698 | 0.026698 | 0.0 | 2.68 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 2.61 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.10 Other | | 0.09631 | | | 9.66 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1987081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987081 -390.53001 -390.53001 -79.160564 1.3150205 -73.600879 -165.19583 -390.53001 0 1987100 -390.53033 -390.53033 1.7473634 3.49298 -13.316093 15.065203 -390.53033 0 1987200 -390.53039 -390.53039 0.90952046 -1.1079525 2.3713581 1.4651558 -390.53039 0 1987300 -390.5304 -390.5304 3.7906218 2.9500898 1.9932862 6.4284893 -390.5304 0 1987400 -390.5304 -390.5304 0.63049446 1.5714041 0.035284749 0.28479449 -390.5304 0 1987500 -390.5304 -390.5304 0.15518781 0.1301068 0.15907694 0.1763797 -390.5304 0 1987600 -390.5304 -390.5304 0.1387101 0.11765194 0.15867532 0.13980304 -390.5304 0 1987700 -390.5304 -390.5304 0.12960488 0.13700108 0.12940475 0.12240882 -390.5304 0 1987800 -390.5304 -390.5304 -0.1236431 -0.1391235 0.036114628 -0.26792044 -390.5304 0 1987900 -390.5304 -390.5304 -0.052534235 -0.018073223 -0.063106321 -0.076423161 -390.5304 0 1988000 -390.5304 -390.5304 -0.014554492 0.0010469092 -0.027078451 -0.017631935 -390.5304 0 1988100 -390.5304 -390.5304 -0.016701551 0.015263924 -0.035060335 -0.030308242 -390.5304 0 1988200 -390.5304 -390.5304 0.0017610179 0.0018444761 0.0018258573 0.0016127203 -390.5304 0 1988300 -390.5304 -390.5304 -6.7468032e-07 -3.2994316e-07 4.2180151e-06 -5.912113e-06 -390.5304 0 1988400 -390.5304 -390.5304 -1.8023622e-07 -2.0651661e-07 -1.5553258e-07 -1.7865947e-07 -390.5304 0 1988500 -390.5304 -390.5304 7.8053995e-09 4.3817867e-10 5.0461639e-09 1.7931856e-08 -390.5304 0 1988600 -390.5304 -390.5304 -8.3974759e-10 8.0684543e-10 -1.653273e-09 -1.6728152e-09 -390.5304 0 Loop time of 1.7379 on 1 procs for 1519 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530008041 -390.530398047 -390.530398047 Force two-norm initial, final = 0.221825 4.85863e-12 Force max component initial, final = 0.196375 1.98864e-12 Final line search alpha, max atom move = 1 1.98864e-12 Iterations, force evaluations = 1519 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.518 | 1.518 | 1.518 | 0.0 | 87.35 Neigh | 0.0080457 | 0.0080457 | 0.0080457 | 0.0 | 0.46 Comm | 0.039873 | 0.039873 | 0.039873 | 0.0 | 2.29 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.09 Other | | 0.17 | | | 9.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1988600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988600 -390.54174 -390.54174 -32.208409 34.629138 -64.444852 -66.809511 -390.54174 0 1988700 -390.54181 -390.54181 -1.4802433 -0.34250572 -3.4290788 -0.6691454 -390.54181 0 1988800 -390.54181 -390.54181 -0.87577437 -0.4079613 -1.8492715 -0.3700903 -390.54181 0 1988900 -390.54181 -390.54181 -0.8048117 0.15735616 -0.80696642 -1.7648249 -390.54181 0 1989000 -390.54181 -390.54181 0.08070007 0.084861303 0.082040825 0.075198082 -390.54181 0 1989100 -390.54181 -390.54181 -3.2129321e-05 -0.00038062799 0.00046567989 -0.00018143985 -390.54181 0 1989200 -390.54181 -390.54181 2.1484565e-07 -1.6109958e-06 -7.4601656e-06 9.7156983e-06 -390.54181 0 1989244 -390.54181 -390.54181 -1.8216816e-05 -1.9941223e-05 -1.7494203e-05 -1.7215021e-05 -390.54181 0 Loop time of 1.10067 on 1 procs for 644 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.541743162 -390.541808399 -390.541808399 Force two-norm initial, final = 0.119741 3.83386e-08 Force max component initial, final = 0.0794085 2.36984e-08 Final line search alpha, max atom move = 1 2.36984e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93689 | 0.93689 | 0.93689 | 0.0 | 85.12 Neigh | 0.013959 | 0.013959 | 0.013959 | 0.0 | 1.27 Comm | 0.053537 | 0.053537 | 0.053537 | 0.0 | 4.86 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.0954 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1989244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989244 -390.53708 -390.53708 12.696351 63.31758 -52.502618 27.274093 -390.53708 0 1989300 -390.5371 -390.5371 0.25655641 0.11944252 0.33568959 0.31453713 -390.5371 0 1989400 -390.5371 -390.5371 0.0019687558 -0.066537628 -0.024647746 0.097091641 -390.5371 0 1989500 -390.5371 -390.5371 -0.0094542693 -0.0086366742 -0.0038493406 -0.015876793 -390.5371 0 1989600 -390.5371 -390.5371 -3.2062408e-05 -4.6124718e-06 -4.8974629e-05 -4.2600123e-05 -390.5371 0 1989700 -390.5371 -390.5371 1.5951458e-06 1.5279828e-06 1.5353692e-06 1.7220855e-06 -390.5371 0 1989745 -390.5371 -390.5371 1.8184425e-08 8.3480024e-08 -1.0043892e-07 7.1512172e-08 -390.5371 0 Loop time of 0.668848 on 1 procs for 501 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537084271 -390.537099778 -390.537099778 Force two-norm initial, final = 0.103325 1.77823e-10 Force max component initial, final = 0.075254 1.19387e-10 Final line search alpha, max atom move = 1 1.19387e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5804 | 0.5804 | 0.5804 | 0.0 | 86.78 Neigh | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.11 Comm | 0.011805 | 0.011805 | 0.011805 | 0.0 | 1.76 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.07 Other | | 0.07536 | | | 11.27 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1989745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989745 -390.513 -390.513 74.414886 96.893085 -30.100359 156.45193 -390.513 0 1989800 -390.51333 -390.51333 -1.6470841 1.943885 1.9237542 -8.8088914 -390.51333 0 1989900 -390.51335 -390.51335 -0.2109019 0.033488148 -0.59464218 -0.071551671 -390.51335 0 1990000 -390.51335 -390.51335 0.021445713 0.054700218 -0.018215249 0.02785217 -390.51335 0 1990100 -390.51335 -390.51335 0.00010414305 -0.0047039684 0.0042723422 0.0007440553 -390.51335 0 1990200 -390.51335 -390.51335 0.00045197664 0.0012597847 -0.00069960983 0.00079575504 -390.51335 0 1990230 -390.51335 -390.51335 0.00011080826 0.00036404259 -0.00022535378 0.00019373596 -390.51335 0 Loop time of 0.924004 on 1 procs for 485 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512999028 -390.513352361 -390.513352361 Force two-norm initial, final = 0.227457 7.66985e-07 Force max component initial, final = 0.18595 4.32713e-07 Final line search alpha, max atom move = 1 4.32713e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80246 | 0.80246 | 0.80246 | 0.0 | 86.85 Neigh | 0.03746 | 0.03746 | 0.03746 | 0.0 | 4.05 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 4.87 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.03846 | | | 4.16 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 48 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 : 1990230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990230 -390.4681 -390.4681 151.00918 115.59639 4.5250741 332.90607 -390.4681 0 1990300 -390.46984 -390.46984 -0.97518559 -0.182046 -0.84360899 -1.8999018 -390.46984 0 1990400 -390.46988 -390.46988 0.0527316 -0.33239615 -0.42796078 0.91855173 -390.46988 0 1990500 -390.46988 -390.46988 0.36343735 0.15527917 0.2842653 0.65076758 -390.46988 0 1990600 -390.46988 -390.46988 0.20569182 0.16318409 0.20231474 0.25157662 -390.46988 0 1990700 -390.46988 -390.46988 0.053251039 0.075717318 -0.03071801 0.11475381 -390.46988 0 1990800 -390.46988 -390.46988 -0.00032453841 0.00011832538 -0.00046224289 -0.00062969772 -390.46988 0 1990900 -390.46988 -390.46988 -5.369266e-05 -5.9844959e-05 -0.00013802946 3.6796437e-05 -390.46988 0 1991000 -390.46988 -390.46988 8.9684546e-07 8.5014006e-07 6.1986327e-07 1.220533e-06 -390.46988 0 1991100 -390.46988 -390.46988 2.383012e-09 -1.2057526e-09 -2.9377556e-10 8.6485643e-09 -390.46988 0 1991200 -390.46988 -390.46988 -1.2657333e-08 -1.0588219e-08 -1.4355619e-08 -1.3028162e-08 -390.46988 0 1991300 -390.46988 -390.46988 -3.2314232e-09 6.0666257e-09 -1.1727549e-08 -4.0333463e-09 -390.46988 0 1991304 -390.46988 -390.46988 -7.1992025e-09 -6.5215539e-09 -3.8675599e-09 -1.1208494e-08 -390.46988 0 Loop time of 2.10007 on 1 procs for 1074 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468100959 -390.46988018 -390.46988018 Force two-norm initial, final = 0.433968 1.64569e-11 Force max component initial, final = 0.395724 1.33221e-11 Final line search alpha, max atom move = 1 1.33221e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7562 | 1.7562 | 1.7562 | 0.0 | 83.63 Neigh | 0.078329 | 0.078329 | 0.078329 | 0.0 | 3.73 Comm | 0.07122 | 0.07122 | 0.07122 | 0.0 | 3.39 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.06 Other | | 0.1929 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1991304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991304 -390.40945 -390.40945 228.95338 105.54325 51.320087 529.99681 -390.40945 0 1991400 -390.41501 -390.41501 -18.833705 -28.352594 -0.14363735 -28.004884 -390.41501 0 1991500 -390.41512 -390.41512 4.0036753 2.6313255 4.4877382 4.8919623 -390.41512 0 1991600 -390.41512 -390.41512 0.7171315 0.70765044 0.44046077 1.0032833 -390.41512 0 1991700 -390.41512 -390.41512 -0.29569414 -0.418905 -0.11974396 -0.34843345 -390.41512 0 1991800 -390.41512 -390.41512 0.12986919 0.17487131 0.10455348 0.11018277 -390.41512 0 1991823 -390.41512 -390.41512 -0.0011431037 -0.0008203151 -0.0030500424 0.00044104647 -390.41512 0 Loop time of 0.921306 on 1 procs for 519 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409452792 -390.415122122 -390.415122122 Force two-norm initial, final = 0.671941 1.19368e-05 Force max component initial, final = 0.630192 3.62879e-06 Final line search alpha, max atom move = 1 3.62879e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70922 | 0.70922 | 0.70922 | 0.0 | 76.98 Neigh | 0.12307 | 0.12307 | 0.12307 | 0.0 | 13.36 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 2.05 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.07 Other | | 0.06927 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 104 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 : 1991823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991823 -390.3579 -390.3579 306.53663 118.2155 109.60135 691.79306 -390.3579 0 1991900 -390.37062 -390.37062 -7.7059994 -19.0861 -9.6091934 5.5772954 -390.37062 0 1992000 -390.37123 -390.37123 0.22663457 0.12398147 0.66301962 -0.10709737 -390.37123 0 1992100 -390.37124 -390.37124 -2.5586849 -1.7221013 -1.1973761 -4.7565772 -390.37124 0 1992200 -390.37124 -390.37124 -0.95428516 0.62732484 -1.6212988 -1.8688815 -390.37124 0 1992300 -390.37124 -390.37124 -0.70293476 0.31895509 -1.6588745 -0.76888485 -390.37124 0 1992400 -390.37124 -390.37124 -0.27129636 -0.60316548 0.14426022 -0.35498383 -390.37124 0 1992500 -390.37124 -390.37124 -0.060379907 -0.0029962321 -0.14329247 -0.034851014 -390.37124 0 1992600 -390.37124 -390.37124 -0.041711052 -0.11710484 0.070946212 -0.078974526 -390.37124 0 1992700 -390.37124 -390.37124 -0.012772557 0.01257859 -0.043318683 -0.0075775772 -390.37124 0 1992800 -390.37124 -390.37124 -0.00088397318 8.48959e-05 -0.0014001846 -0.0013366309 -390.37124 0 1992900 -390.37124 -390.37124 9.8820923e-05 7.8903329e-05 0.00011739992 0.00010015952 -390.37124 0 1993000 -390.37124 -390.37124 -1.650569e-09 -6.9929169e-09 -1.5640467e-08 1.7681677e-08 -390.37124 0 1993050 -390.37124 -390.37124 1.0952451e-08 2.81566e-08 -4.0612404e-09 8.7619929e-09 -390.37124 0 Loop time of 1.57677 on 1 procs for 1227 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357901767 -390.371239798 -390.371239798 Force two-norm initial, final = 0.881902 3.60913e-11 Force max component initial, final = 0.823083 3.35458e-11 Final line search alpha, max atom move = 1 3.35458e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.358 | 1.358 | 1.358 | 0.0 | 86.13 Neigh | 0.056182 | 0.056182 | 0.056182 | 0.0 | 3.56 Comm | 0.049117 | 0.049117 | 0.049117 | 0.0 | 3.12 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.09 Other | | 0.1118 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993050 -390.33685 -390.33685 204.22656 51.566516 83.179981 477.93319 -390.33685 0 1993100 -390.34273 -390.34273 -13.170524 -71.924606 116.19331 -83.780275 -390.34273 0 1993200 -390.34302 -390.34302 -0.1980493 -0.041594426 -0.2426227 -0.30993078 -390.34302 0 1993300 -390.34302 -390.34302 -1.9085904 -0.17734196 -2.5218831 -3.0265462 -390.34302 0 1993400 -390.34302 -390.34302 -1.0229093 -2.2387884 -0.43035617 -0.39958325 -390.34302 0 1993500 -390.34302 -390.34302 -0.14375213 0.067124198 -0.077600888 -0.4207797 -390.34302 0 1993600 -390.34302 -390.34302 -0.21779141 -0.1254705 -0.25118104 -0.27672269 -390.34302 0 1993700 -390.34302 -390.34302 -0.22720793 -0.083907232 -0.39280586 -0.2049107 -390.34302 0 1993800 -390.34302 -390.34302 0.41941454 0.016147636 0.50368429 0.73841169 -390.34302 0 1993900 -390.34302 -390.34302 0.034793112 0.10782802 0.03145535 -0.034904032 -390.34302 0 1994000 -390.34302 -390.34302 0.0019762495 0.0010404223 0.0024704694 0.0024178568 -390.34302 0 1994100 -390.34302 -390.34302 0.00059856035 0.00029439984 0.0011345897 0.00036669153 -390.34302 0 1994200 -390.34302 -390.34302 -7.2291632e-08 4.6703752e-06 -7.5080474e-06 2.6207973e-06 -390.34302 0 1994300 -390.34302 -390.34302 -2.7175024e-08 -7.1491668e-08 -1.1730802e-07 1.0727462e-07 -390.34302 0 1994359 -390.34302 -390.34302 -1.1033665e-08 -2.070698e-08 3.1674445e-10 -1.2710761e-08 -390.34302 0 Loop time of 1.5042 on 1 procs for 1309 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.336852786 -390.343020634 -390.343020634 Force two-norm initial, final = 0.61351 2.92335e-11 Force max component initial, final = 0.569269 2.46821e-11 Final line search alpha, max atom move = 1 2.46821e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.329 | 1.329 | 1.329 | 0.0 | 88.35 Neigh | 0.027104 | 0.027104 | 0.027104 | 0.0 | 1.80 Comm | 0.033022 | 0.033022 | 0.033022 | 0.0 | 2.20 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.09 Other | | 0.1134 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 70 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 : 1994359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994359 -390.31321 -390.31321 14.575374 -121.29277 22.078944 142.93995 -390.31321 0 1994400 -390.31424 -390.31424 7.5573645 1.8721348 6.7765902 14.023369 -390.31424 0 1994500 -390.31426 -390.31426 -2.1205204 -2.3849641 -4.0833328 0.10673562 -390.31426 0 1994600 -390.31426 -390.31426 -0.96684935 -0.12148099 -2.0241457 -0.75492136 -390.31426 0 1994700 -390.31426 -390.31426 -1.0933942 -0.046894793 -1.512778 -1.7205099 -390.31426 0 1994800 -390.31426 -390.31426 -0.30956202 -0.97407301 -0.12192438 0.16731133 -390.31426 0 1994900 -390.31426 -390.31426 -0.34938756 -0.41414751 -0.58047065 -0.053544516 -390.31426 0 1995000 -390.31426 -390.31426 -0.20725585 0.036621609 -0.43860376 -0.2197854 -390.31426 0 1995100 -390.31426 -390.31426 -0.18457826 0.20344988 -0.44167892 -0.31550573 -390.31426 0 1995200 -390.31426 -390.31426 -0.08217025 -0.0017641302 -0.13411535 -0.11063126 -390.31426 0 1995300 -390.31426 -390.31426 -0.010846065 -0.0027251889 -0.019695728 -0.010117278 -390.31426 0 1995400 -390.31426 -390.31426 -0.013110733 -0.017159658 -0.0037916821 -0.018380858 -390.31426 0 1995500 -390.31426 -390.31426 0.0029423818 0.0034684081 0.0026914064 0.0026673307 -390.31426 0 1995558 -390.31426 -390.31426 7.6260284e-05 5.2353767e-05 7.0702072e-05 0.00010572501 -390.31426 0 Loop time of 1.54664 on 1 procs for 1199 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.313210655 -390.314260056 -390.314260056 Force two-norm initial, final = 0.248025 1.96815e-07 Force max component initial, final = 0.170355 1.2599e-07 Final line search alpha, max atom move = 1 1.2599e-07 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3471 | 1.3471 | 1.3471 | 0.0 | 87.10 Neigh | 0.029624 | 0.029624 | 0.029624 | 0.0 | 1.92 Comm | 0.054267 | 0.054267 | 0.054267 | 0.0 | 3.51 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.08 Other | | 0.1142 | | | 7.38 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 1995558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995558 -390.27678 -390.27678 -17.460775 -135.1572 1.135426 81.639446 -390.27678 0 1995600 -390.27748 -390.27748 -0.85313547 -1.4017416 -1.8946211 0.73695633 -390.27748 0 1995700 -390.27749 -390.27749 -0.26138375 -0.2614948 -0.24141293 -0.28124353 -390.27749 0 1995800 -390.27749 -390.27749 -0.16923207 -0.15695653 -0.22414619 -0.12659348 -390.27749 0 1995900 -390.27749 -390.27749 0.025268923 0.014661719 0.021878322 0.039266727 -390.27749 0 1995901 -390.27749 -390.27749 -0.0062758224 -0.02111318 -0.012319865 0.014605578 -390.27749 0 Loop time of 0.380436 on 1 procs for 343 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.276781993 -390.277492716 -390.277492716 Force two-norm initial, final = 0.209908 3.40626e-05 Force max component initial, final = 0.161094 2.517e-05 Final line search alpha, max atom move = 1 2.517e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31223 | 0.31223 | 0.31223 | 0.0 | 82.07 Neigh | 0.020425 | 0.020425 | 0.020425 | 0.0 | 5.37 Comm | 0.0092459 | 0.0092459 | 0.0092459 | 0.0 | 2.43 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.09 Other | | 0.03811 | | | 10.02 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 32 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 : 1995901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995901 -390.23117 -390.23117 68.086097 -4.1933531 9.1392956 199.31235 -390.23117 0 1996000 -390.23263 -390.23263 1.0075455 2.5121727 -5.748278 6.2587418 -390.23263 0 1996100 -390.23264 -390.23264 0.45243505 0.55194251 0.32545251 0.47991013 -390.23264 0 1996200 -390.23264 -390.23264 -0.057166803 0.11474588 -0.22413959 -0.062106697 -390.23264 0 1996300 -390.23264 -390.23264 0.038006508 -0.0021548308 0.045188591 0.070985762 -390.23264 0 1996400 -390.23264 -390.23264 0.0097923297 0.014377126 0.016207812 -0.0012079494 -390.23264 0 1996500 -390.23264 -390.23264 0.0091730742 0.007188579 0.0060516033 0.01427904 -390.23264 0 1996600 -390.23264 -390.23264 -0.00059391965 -0.0084988969 0.00013038774 0.0065867502 -390.23264 0 1996700 -390.23264 -390.23264 0.00065327413 0.00084891342 0.00044923612 0.00066167284 -390.23264 0 1996800 -390.23264 -390.23264 1.4392793e-06 1.1710341e-06 1.5916261e-06 1.5551778e-06 -390.23264 0 1996877 -390.23264 -390.23264 -5.8307309e-09 3.0920034e-08 1.3416147e-07 -1.825737e-07 -390.23264 0 Loop time of 1.42153 on 1 procs for 976 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.231173646 -390.232641354 -390.232641354 Force two-norm initial, final = 0.270303 3.07997e-10 Force max component initial, final = 0.237566 2.17613e-10 Final line search alpha, max atom move = 1 2.17613e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 87.84 Neigh | 0.018036 | 0.018036 | 0.018036 | 0.0 | 1.27 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 2.17 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.08 Other | | 0.1226 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 40 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 : 1996877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996877 -390.18006 -390.18006 165.50039 101.96521 34.218999 360.31696 -390.18006 0 1996900 -390.18277 -390.18277 -44.279672 47.024923 -55.486212 -124.37773 -390.18277 0 1997000 -390.18307 -390.18307 -0.60837118 -0.47211911 -1.3494596 -0.0035348019 -390.18307 0 1997100 -390.18308 -390.18308 1.532616 1.9866742 2.0952576 0.5159161 -390.18308 0 1997200 -390.18308 -390.18308 0.52587523 0.27434057 0.23651601 1.0667691 -390.18308 0 1997300 -390.18308 -390.18308 0.28053678 0.31143151 0.37389781 0.15628102 -390.18308 0 1997400 -390.18308 -390.18308 -0.28115665 -0.11042866 -0.37551997 -0.35752133 -390.18308 0 1997500 -390.18308 -390.18308 -0.018543628 -0.043538749 -0.10137916 0.089287023 -390.18308 0 1997600 -390.18308 -390.18308 0.0002128038 0.00063719661 0.00178633 -0.0017851152 -390.18308 0 1997700 -390.18308 -390.18308 -0.00038420583 -0.00033222393 0.0004813176 -0.0013017112 -390.18308 0 1997800 -390.18308 -390.18308 8.4790014e-07 -2.1892652e-06 1.2873403e-06 3.4456254e-06 -390.18308 0 1997900 -390.18308 -390.18308 1.1076772e-08 1.096883e-08 1.1541755e-08 1.0719732e-08 -390.18308 0 1997964 -390.18308 -390.18308 3.0875415e-09 4.3773486e-09 9.6147798e-10 3.9237978e-09 -390.18308 0 Loop time of 1.14203 on 1 procs for 1087 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 = -390.180056914 -390.183076331 -390.183076331 Force two-norm initial, final = 0.479829 7.2713e-12 Force max component initial, final = 0.429536 5.21993e-12 Final line search alpha, max atom move = 1 5.21993e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97968 | 0.97968 | 0.97968 | 0.0 | 85.78 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 2.76 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.76 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.11 Other | | 0.09782 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 1997964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997964 -390.13015 -390.13015 252.00227 177.13451 62.380088 516.4922 -390.13015 0 1998000 -390.13508 -390.13508 12.548092 21.174978 33.866308 -17.397009 -390.13508 0 1998100 -390.13541 -390.13541 -1.8009826 -6.3587992 4.9540632 -3.9982119 -390.13541 0 1998200 -390.13542 -390.13542 0.60411818 1.8429438 0.60117632 -0.63176556 -390.13542 0 1998300 -390.13542 -390.13542 0.21437669 0.26050264 0.36592593 0.016701503 -390.13542 0 1998400 -390.13542 -390.13542 0.035109856 0.076024845 -0.035367202 0.064671924 -390.13542 0 1998500 -390.13542 -390.13542 0.11764363 0.22112024 0.041106701 0.090703935 -390.13542 0 1998524 -390.13542 -390.13542 0.024273759 0.010753701 0.039160466 0.022907109 -390.13542 0 Loop time of 0.586393 on 1 procs for 560 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 = -390.130147472 -390.135422611 -390.135422611 Force two-norm initial, final = 0.686845 9.01528e-05 Force max component initial, final = 0.615909 4.67191e-05 Final line search alpha, max atom move = 1 4.67191e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48546 | 0.48546 | 0.48546 | 0.0 | 82.79 Neigh | 0.037419 | 0.037419 | 0.037419 | 0.0 | 6.38 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.04617 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 1998524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998524 -390.09106 -390.09106 315.36224 235.95114 78.310116 631.82546 -390.09106 0 1998600 -390.09848 -390.09848 -6.4991066 -17.087289 -8.3546564 5.944626 -390.09848 0 1998700 -390.09865 -390.09865 13.608989 5.3950056 16.581697 18.850264 -390.09865 0 1998800 -390.09866 -390.09866 0.40721136 0.47198024 0.34000275 0.40965108 -390.09866 0 1998900 -390.09866 -390.09866 -0.048092583 -0.12135969 0.016293052 -0.039211115 -390.09866 0 1999000 -390.09866 -390.09866 -0.13091555 -0.28017138 -0.032413585 -0.080161683 -390.09866 0 1999100 -390.09866 -390.09866 -0.016921728 -0.02357247 -0.026735377 -0.00045733761 -390.09866 0 1999200 -390.09866 -390.09866 -0.046633189 -0.034167936 -0.034860432 -0.070871201 -390.09866 0 1999300 -390.09866 -390.09866 -0.0011138709 -0.0011398297 -0.0018202494 -0.00038153345 -390.09866 0 1999400 -390.09866 -390.09866 -4.1851865e-07 1.3865897e-06 4.8514524e-07 -3.1272909e-06 -390.09866 0 1999500 -390.09866 -390.09866 -6.0230379e-07 -7.7680593e-07 -3.8748598e-07 -6.4261945e-07 -390.09866 0 1999600 -390.09866 -390.09866 8.421747e-08 3.0738168e-08 1.5306617e-07 6.8848074e-08 -390.09866 0 1999700 -390.09866 -390.09866 -3.4158497e-10 -8.1483723e-10 2.0096855e-09 -2.2196031e-09 -390.09866 0 1999742 -390.09866 -390.09866 3.5038534e-09 -9.275463e-10 4.4399905e-09 6.999116e-09 -390.09866 0 Loop time of 1.50301 on 1 procs for 1218 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.091063508 -390.098661545 -390.098661545 Force two-norm initial, final = 0.839183 1.01662e-11 Force max component initial, final = 0.753835 8.35204e-12 Final line search alpha, max atom move = 1 8.35204e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 83.88 Neigh | 0.055533 | 0.055533 | 0.055533 | 0.0 | 3.69 Comm | 0.048389 | 0.048389 | 0.048389 | 0.0 | 3.22 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0015132 | 0.0015132 | 0.0015132 | 0.0 | 0.10 Other | | 0.1365 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999742 -390.07128 -390.07128 332.51558 271.06184 68.937575 657.54732 -390.07128 0 1999800 -390.07882 -390.07882 25.66904 -20.489607 28.82993 68.666798 -390.07882 0 1999900 -390.07922 -390.07922 0.99880898 1.953294 2.4147582 -1.3716253 -390.07922 0 2000000 -390.07922 -390.07922 -1.2095224 0.11359555 -2.7040098 -1.038153 -390.07922 0 2000100 -390.07922 -390.07922 -0.0031454964 -0.12872839 0.05314084 0.066151057 -390.07922 0 2000200 -390.07922 -390.07922 0.37789381 0.14448329 0.3627608 0.62643733 -390.07922 0 2000300 -390.07922 -390.07922 0.042710712 -0.048243197 0.037129597 0.13924574 -390.07922 0 2000400 -390.07922 -390.07922 0.032742093 0.057059089 0.036622652 0.0045445391 -390.07922 0 2000500 -390.07922 -390.07922 0.0079754962 -0.029003579 0.024478925 0.028451143 -390.07922 0 2000600 -390.07922 -390.07922 0.001315079 0.0025536591 -5.8388825e-05 0.0014499666 -390.07922 0 2000700 -390.07922 -390.07922 1.5708863e-06 -8.5116257e-06 9.7780162e-06 3.4462683e-06 -390.07922 0 2000800 -390.07922 -390.07922 -1.3785725e-08 5.119782e-07 -5.1260011e-07 -4.0735267e-08 -390.07922 0 2000900 -390.07922 -390.07922 5.1741123e-09 1.1581456e-08 2.9483025e-08 -2.5542145e-08 -390.07922 0 2000929 -390.07922 -390.07922 1.0219019e-08 1.1861112e-08 1.0485308e-08 8.3106362e-09 -390.07922 0 Loop time of 1.34891 on 1 procs for 1187 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071280847 -390.079224521 -390.079224521 Force two-norm initial, final = 0.876835 2.39168e-11 Force max component initial, final = 0.785101 1.41706e-11 Final line search alpha, max atom move = 1 1.41706e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1665 | 1.1665 | 1.1665 | 0.0 | 86.48 Neigh | 0.04369 | 0.04369 | 0.04369 | 0.0 | 3.24 Comm | 0.034195 | 0.034195 | 0.034195 | 0.0 | 2.54 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.10 Other | | 0.1029 | | | 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: 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 = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000929 -390.06939 -390.06939 262.18456 233.08977 31.618206 521.84571 -390.06939 0 2001000 -390.07397 -390.07397 -35.778317 -26.875285 -32.145368 -48.314299 -390.07397 0 2001100 -390.07412 -390.07412 -0.29889628 0.13905578 -0.76463928 -0.27110535 -390.07412 0 2001200 -390.07412 -390.07412 -0.78622514 0.053512183 -1.3573777 -1.0548099 -390.07412 0 2001300 -390.07412 -390.07412 0.28712306 1.0538915 0.17118852 -0.36371082 -390.07412 0 2001400 -390.07412 -390.07412 -0.014362966 0.02503941 -0.037782347 -0.030345961 -390.07412 0 2001500 -390.07412 -390.07412 -0.020743979 0.014667859 0.025780625 -0.10268042 -390.07412 0 2001600 -390.07412 -390.07412 0.00060749926 -0.04111489 0.1066463 -0.063708914 -390.07412 0 2001700 -390.07412 -390.07412 -0.0040094036 0.00010504494 -0.011913222 -0.00022003326 -390.07412 0 2001800 -390.07412 -390.07412 0.024653695 0.028405516 0.027488708 0.018066862 -390.07412 0 2001900 -390.07412 -390.07412 -2.7118384e-05 0.00076264199 -0.0012134526 0.00036945543 -390.07412 0 2001910 -390.07412 -390.07412 0.0025466532 0.0024106339 0.0040221998 0.0012071259 -390.07412 0 Loop time of 1.39776 on 1 procs for 981 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069387074 -390.07411718 -390.07411718 Force two-norm initial, final = 0.701034 5.85062e-06 Force max component initial, final = 0.623585 4.80983e-06 Final line search alpha, max atom move = 1 4.80983e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 84.38 Neigh | 0.03825 | 0.03825 | 0.03825 | 0.0 | 2.74 Comm | 0.028764 | 0.028764 | 0.028764 | 0.0 | 2.06 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.08 Other | | 0.15 | | | 10.73 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: 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 = 84 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001910 -390.07336 -390.07336 157.36458 156.45271 -9.0685077 324.70952 -390.07336 0 2002000 -390.07509 -390.07509 -1.8389082 -4.1901511 2.2748188 -3.6013923 -390.07509 0 2002100 -390.0751 -390.0751 3.8783906 8.001681 2.8089362 0.82455453 -390.0751 0 2002200 -390.07511 -390.07511 1.6424099 1.141116 0.25387464 3.5322391 -390.07511 0 2002300 -390.07512 -390.07512 3.1746466 4.0201259 1.877248 3.6265659 -390.07512 0 2002400 -390.07512 -390.07512 -0.067366872 0.033039945 -0.36346368 0.12832312 -390.07512 0 2002500 -390.07512 -390.07512 0.021574006 0.095169749 0.063779015 -0.094226747 -390.07512 0 2002600 -390.07512 -390.07512 -0.048381358 -0.028470301 -0.071548486 -0.045125288 -390.07512 0 2002700 -390.07512 -390.07512 2.2814986e-05 0.00025481133 0.0001692176 -0.00035558397 -390.07512 0 2002800 -390.07512 -390.07512 1.1756033e-05 8.1407727e-06 6.6800672e-06 2.0447259e-05 -390.07512 0 2002900 -390.07512 -390.07512 -1.9961128e-09 1.4216304e-10 -3.6328604e-09 -2.497641e-09 -390.07512 0 2002924 -390.07512 -390.07512 -3.675942e-08 -4.3500282e-08 -8.540619e-08 1.8628212e-08 -390.07512 0 Loop time of 1.15151 on 1 procs for 1014 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.073360876 -390.07511653 -390.07511653 Force two-norm initial, final = 0.441491 1.17512e-10 Force max component initial, final = 0.388251 1.02166e-10 Final line search alpha, max atom move = 1 1.02166e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98764 | 0.98764 | 0.98764 | 0.0 | 85.77 Neigh | 0.030711 | 0.030711 | 0.030711 | 0.0 | 2.67 Comm | 0.028573 | 0.028573 | 0.028573 | 0.0 | 2.48 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011489 | 0.0011489 | 0.0011489 | 0.0 | 0.10 Other | | 0.1032 | | | 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: 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 = 70 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 : 2002924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002924 -390.07632 -390.07632 68.992867 93.587046 -35.881154 149.27271 -390.07632 0 2003000 -390.07667 -390.07667 -5.547976 -6.1165613 -7.258597 -3.2687697 -390.07667 0 2003100 -390.07668 -390.07668 0.036987783 0.31124612 -0.27196373 0.071680961 -390.07668 0 2003200 -390.07668 -390.07668 0.58313376 0.53927175 0.72501146 0.48511807 -390.07668 0 2003300 -390.07668 -390.07668 0.0035030396 0.27943204 -0.1274346 -0.14148832 -390.07668 0 2003400 -390.07668 -390.07668 -0.022959319 0.0070156076 0.023255794 -0.099149359 -390.07668 0 2003500 -390.07668 -390.07668 -0.0029702984 -0.0029555695 -0.0031764326 -0.002778893 -390.07668 0 2003600 -390.07668 -390.07668 -0.0021718846 -0.0024504019 -0.001396245 -0.0026690069 -390.07668 0 2003700 -390.07668 -390.07668 2.0953993e-05 0.0003766572 -0.00042680959 0.00011301437 -390.07668 0 2003800 -390.07668 -390.07668 2.0900023e-07 1.1104689e-07 2.4611667e-07 2.6983713e-07 -390.07668 0 2003872 -390.07668 -390.07668 -5.5632539e-09 -3.3680819e-09 -5.4610551e-08 4.1288871e-08 -390.07668 0 Loop time of 1.44845 on 1 procs for 948 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076321055 -390.076680486 -390.076680486 Force two-norm initial, final = 0.219298 1.00881e-10 Force max component initial, final = 0.178545 6.53358e-11 Final line search alpha, max atom move = 1 6.53358e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2578 | 1.2578 | 1.2578 | 0.0 | 86.84 Neigh | 0.013631 | 0.013631 | 0.013631 | 0.0 | 0.94 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 2.71 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.08 Other | | 0.1365 | | | 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: 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 = 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 : 2003872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003872 -390.07654 -390.07654 -3.1341903 48.060901 -50.196663 -7.2668084 -390.07654 0 2003900 -390.07654 -390.07654 -2.8166683 -1.7730489 -3.9429087 -2.7340471 -390.07654 0 2004000 -390.07654 -390.07654 0.021163001 -0.019346222 0.02194717 0.060888055 -390.07654 0 2004100 -390.07654 -390.07654 0.0022547359 0.00098241157 0.00081161774 0.0049701785 -390.07654 0 2004200 -390.07654 -390.07654 0.0012722291 0.0013032921 0.0014191107 0.0010942844 -390.07654 0 2004300 -390.07654 -390.07654 2.5419907e-08 4.2545267e-08 3.5917269e-08 -2.2028161e-09 -390.07654 0 2004400 -390.07654 -390.07654 1.9502108e-09 -1.981336e-08 1.3046144e-08 1.2617848e-08 -390.07654 0 2004414 -390.07654 -390.07654 4.8246831e-09 9.0005807e-10 2.3536221e-09 1.1220369e-08 -390.07654 0 Loop time of 0.523524 on 1 procs for 542 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 = -390.076535126 -390.076541264 -390.076541264 Force two-norm initial, final = 0.0836517 1.87646e-11 Force max component initial, final = 0.0600491 1.34227e-11 Final line search alpha, max atom move = 1 1.34227e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46197 | 0.46197 | 0.46197 | 0.0 | 88.24 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.22 Comm | 0.013861 | 0.013861 | 0.013861 | 0.0 | 2.65 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.12 Other | | 0.04582 | | | 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: 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 = 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 : 2004414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004414 -390.07435 -390.07435 -77.589352 -4.1654505 -64.347281 -164.25533 -390.07435 0 2004500 -390.0748 -390.0748 1.6751866 -5.652653 -0.26732928 10.945542 -390.0748 0 2004600 -390.07482 -390.07482 -0.11587964 -1.1316774 0.17130679 0.61273166 -390.07482 0 2004700 -390.07482 -390.07482 -0.007536909 0.001236326 -0.0027924398 -0.021054613 -390.07482 0 2004800 -390.07482 -390.07482 0.0086369536 0.0064706072 0.010193545 0.0092467085 -390.07482 0 2004900 -390.07482 -390.07482 0.00066611073 0.0058074018 -0.0047530848 0.00094401516 -390.07482 0 2005000 -390.07482 -390.07482 2.289682e-06 8.2032965e-06 3.2024169e-07 -1.6544921e-06 -390.07482 0 2005100 -390.07482 -390.07482 6.7865892e-07 1.1104545e-06 3.3086406e-06 -2.3831183e-06 -390.07482 0 2005200 -390.07482 -390.07482 3.0221229e-08 3.6623428e-08 8.4037971e-09 4.5636462e-08 -390.07482 0 2005223 -390.07482 -390.07482 -1.7916149e-09 -4.2958389e-09 -1.2496176e-09 1.7061168e-10 -390.07482 0 Loop time of 0.93864 on 1 procs for 809 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074349173 -390.074817933 -390.074817933 Force two-norm initial, final = 0.216485 9.16471e-12 Force max component initial, final = 0.196493 5.13783e-12 Final line search alpha, max atom move = 1 5.13783e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79675 | 0.79675 | 0.79675 | 0.0 | 84.88 Neigh | 0.045458 | 0.045458 | 0.045458 | 0.0 | 4.84 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.50 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07189 | | | 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: 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 = 65 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 : 2005223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005223 -390.07227 -390.07227 -168.70114 -79.5552 -88.192218 -338.356 -390.07227 0 2005300 -390.07428 -390.07428 -18.479885 -32.135968 -3.6607558 -19.64293 -390.07428 0 2005400 -390.07434 -390.07434 -0.68250853 0.6642062 -1.7220794 -0.98965238 -390.07434 0 2005500 -390.07434 -390.07434 0.72529437 0.96727405 1.2689267 -0.060317652 -390.07434 0 2005600 -390.07434 -390.07434 0.14113431 0.17272161 -0.037384574 0.2880659 -390.07434 0 2005700 -390.07434 -390.07434 -0.0053364284 -0.0064571599 -0.0083419587 -0.0012101664 -390.07434 0 2005800 -390.07434 -390.07434 -0.00011828654 -0.00012468085 -9.5393045e-05 -0.00013478572 -390.07434 0 2005900 -390.07434 -390.07434 -3.0702222e-05 -3.8101042e-05 -0.00011053595 5.6530323e-05 -390.07434 0 2006000 -390.07434 -390.07434 -1.8709454e-07 -1.1981748e-07 -6.6928011e-07 2.2781396e-07 -390.07434 0 2006045 -390.07434 -390.07434 -2.6722912e-08 3.0779845e-08 2.0704645e-08 -1.3165323e-07 -390.07434 0 Loop time of 1.04424 on 1 procs for 822 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.07227117 -390.074339983 -390.074339983 Force two-norm initial, final = 0.439479 1.63978e-10 Force max component initial, final = 0.404692 1.57458e-10 Final line search alpha, max atom move = 1 1.57458e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91126 | 0.91126 | 0.91126 | 0.0 | 87.27 Neigh | 0.037439 | 0.037439 | 0.037439 | 0.0 | 3.59 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 2.28 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.08 Other | | 0.07067 | | | 6.77 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: 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 = 82 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 : 2006045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006045 -390.07658 -390.07658 -275.33015 -168.87942 -123.06136 -534.04967 -390.07658 0 2006100 -390.08167 -390.08167 -6.3343435 -17.138966 51.243922 -53.107987 -390.08167 0 2006200 -390.08199 -390.08199 3.7917172 8.276904 -1.3272841 4.4255316 -390.08199 0 2006300 -390.082 -390.082 -0.65822169 -1.0508713 -1.1018473 0.1780536 -390.082 0 2006400 -390.082 -390.082 -0.054405715 -0.086274085 -0.066014296 -0.010928764 -390.082 0 2006500 -390.082 -390.082 -0.016234356 -0.083400095 0.1165898 -0.081892768 -390.082 0 2006600 -390.082 -390.082 -0.029676548 -0.22192969 0.085385189 0.047514857 -390.082 0 2006700 -390.082 -390.082 -0.049777489 -0.037566085 -0.068543303 -0.04322308 -390.082 0 2006800 -390.082 -390.082 0.0047192435 0.0070752503 0.0036960754 0.0033864048 -390.082 0 2006826 -390.082 -390.082 6.2348767e-05 0.0030731288 -0.0019266828 -0.00095939966 -390.082 0 Loop time of 0.91435 on 1 procs for 781 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.076583359 -390.081998026 -390.081998026 Force two-norm initial, final = 0.701394 4.50175e-06 Force max component initial, final = 0.638495 3.67187e-06 Final line search alpha, max atom move = 1 3.67187e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75016 | 0.75016 | 0.75016 | 0.0 | 82.04 Neigh | 0.068336 | 0.068336 | 0.068336 | 0.0 | 7.47 Comm | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.79 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.09 Other | | 0.06936 | | | 7.59 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: 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 = 121 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006826 -390.0983 -390.0983 -374.02379 -241.96223 -158.16817 -721.94096 -390.0983 0 2006900 -390.10753 -390.10753 -25.837018 -1.1591657 -62.075809 -14.27608 -390.10753 0 2007000 -390.10775 -390.10775 -0.11153588 4.2887113 -4.2160004 -0.40731857 -390.10775 0 2007100 -390.10775 -390.10775 -0.61363945 -2.2225005 -0.68444611 1.0660282 -390.10775 0 2007200 -390.10775 -390.10775 -0.13996845 -0.14320039 -0.1698947 -0.10681025 -390.10775 0 2007300 -390.10775 -390.10775 -0.16072231 -0.22188654 -0.05354712 -0.20673327 -390.10775 0 2007400 -390.10775 -390.10775 0.069940213 0.085365535 0.0652049 0.059250204 -390.10775 0 2007500 -390.10775 -390.10775 0.0008777441 0.00097836447 0.00076243894 0.0008924289 -390.10775 0 2007569 -390.10775 -390.10775 0.00013077706 0.00013053133 0.0001290575 0.00013274235 -390.10775 0 Loop time of 1.10404 on 1 procs for 743 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.098304985 -390.10775438 -390.10775438 Force two-norm initial, final = 0.949908 2.75704e-07 Force max component initial, final = 0.862526 1.58567e-07 Final line search alpha, max atom move = 1 1.58567e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87504 | 0.87504 | 0.87504 | 0.0 | 79.26 Neigh | 0.065723 | 0.065723 | 0.065723 | 0.0 | 5.95 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 2.16 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.1385 | | | 12.55 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: 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 = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007569 -390.14598 -390.14598 -411.35682 -263.87709 -164.65213 -805.54122 -390.14598 0 2007600 -390.15466 -390.15466 17.120492 -3.6141023 31.796871 23.178707 -390.15466 0 2007700 -390.1558 -390.1558 4.8229308 4.6426326 5.7880087 4.0381511 -390.1558 0 2007800 -390.15583 -390.15583 1.1606882 0.16752519 2.227411 1.0871283 -390.15583 0 2007900 -390.15584 -390.15584 0.38237014 0.3993883 0.056380295 0.69134183 -390.15584 0 2008000 -390.15584 -390.15584 -0.03819882 0.053620608 -0.38290292 0.21468585 -390.15584 0 2008100 -390.15584 -390.15584 -0.00030755596 -0.00267449 0.00087811696 0.00087370513 -390.15584 0 2008200 -390.15584 -390.15584 -9.3169538e-07 -9.2297335e-06 -1.6586755e-06 8.0933228e-06 -390.15584 0 2008300 -390.15584 -390.15584 1.9445457e-07 2.6989381e-07 1.3513089e-07 1.78339e-07 -390.15584 0 2008400 -390.15584 -390.15584 -4.2796152e-08 -1.7715164e-08 -5.7918237e-08 -5.2755055e-08 -390.15584 0 2008499 -390.15584 -390.15584 2.5542114e-09 4.7910184e-10 4.8605582e-09 2.3229742e-09 -390.15584 0 Loop time of 1.10831 on 1 procs for 930 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.145975025 -390.155837487 -390.155837487 Force two-norm initial, final = 1.05508 7.15146e-12 Force max component initial, final = 0.961518 5.79696e-12 Final line search alpha, max atom move = 1 5.79696e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95106 | 0.95106 | 0.95106 | 0.0 | 85.81 Neigh | 0.043349 | 0.043349 | 0.043349 | 0.0 | 3.91 Comm | 0.028001 | 0.028001 | 0.028001 | 0.0 | 2.53 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.09 Other | | 0.08469 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 93 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 : 2008499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008499 -390.21251 -390.21251 -365.39409 -228.06434 -128.29856 -739.81938 -390.21251 0 2008500 -390.21274 -390.21274 120.37889 202.4977 266.83089 -108.19193 -390.21274 0 2008600 -390.21943 -390.21943 -2.4189345 9.3297655 -17.319257 0.73268837 -390.21943 0 2008700 -390.21947 -390.21947 1.6616952 2.0718097 3.0460426 -0.13276664 -390.21947 0 2008800 -390.21947 -390.21947 1.1433375 0.013082912 1.3359096 2.0810199 -390.21947 0 2008900 -390.21947 -390.21947 3.6096971 1.8559496 4.6447814 4.3283605 -390.21947 0 2009000 -390.21947 -390.21947 0.039567514 0.039836769 0.047023095 0.03184268 -390.21947 0 2009100 -390.21947 -390.21947 -0.008599392 -0.012195676 -0.0092824127 -0.0043200873 -390.21947 0 2009200 -390.21947 -390.21947 0.0060843553 0.028246692 -0.01200232 0.0020086936 -390.21947 0 2009300 -390.21947 -390.21947 0.00016540237 0.00014461047 0.0001827602 0.00016883644 -390.21947 0 2009400 -390.21947 -390.21947 -1.1031203e-06 -8.8232149e-07 -1.1836631e-06 -1.2433764e-06 -390.21947 0 2009478 -390.21947 -390.21947 -1.7924433e-07 2.8158355e-07 1.0891402e-07 -9.2823057e-07 -390.21947 0 Loop time of 1.48584 on 1 procs for 979 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.212511588 -390.219474543 -390.219474543 Force two-norm initial, final = 0.960751 1.16856e-09 Force max component initial, final = 0.882322 1.10694e-09 Final line search alpha, max atom move = 1 1.10694e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 85.69 Neigh | 0.064281 | 0.064281 | 0.064281 | 0.0 | 4.33 Comm | 0.031154 | 0.031154 | 0.031154 | 0.0 | 2.10 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.08 Other | | 0.1158 | | | 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: 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 = 78 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 : 2009478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009478 -390.28393 -390.28393 -276.99781 -158.12574 -75.395791 -597.47189 -390.28393 0 2009500 -390.28762 -390.28762 -106.35293 -135.38453 -134.69945 -48.974788 -390.28762 0 2009600 -390.28806 -390.28806 -2.3902706 -1.0223043 -2.5742625 -3.574245 -390.28806 0 2009700 -390.28807 -390.28807 0.1743277 -0.29872603 0.41179218 0.40991693 -390.28807 0 2009800 -390.28807 -390.28807 0.056213798 0.082409718 0.040152763 0.046078913 -390.28807 0 2009900 -390.28807 -390.28807 -0.014221566 -0.05874581 0.003871558 0.012209555 -390.28807 0 2010000 -390.28807 -390.28807 -0.064766437 -0.14217161 -0.00011830407 -0.052009394 -390.28807 0 2010100 -390.28807 -390.28807 -0.00072816621 -0.0031103097 0.0011797324 -0.00025392125 -390.28807 0 2010200 -390.28807 -390.28807 -0.00058166911 -0.00066764367 -0.00054245362 -0.00053491003 -390.28807 0 2010300 -390.28807 -390.28807 2.8296625e-09 -1.0774332e-08 1.8411326e-08 8.5199383e-10 -390.28807 0 2010400 -390.28807 -390.28807 1.1348392e-09 -2.7399861e-10 -6.6047367e-10 4.3389899e-09 -390.28807 0 2010434 -390.28807 -390.28807 5.8527018e-09 1.670882e-09 3.6693638e-09 1.221786e-08 -390.28807 0 Loop time of 1.32779 on 1 procs for 956 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.283926582 -390.288068606 -390.288068606 Force two-norm initial, final = 0.764591 1.54652e-11 Force max component initial, final = 0.712123 1.45624e-11 Final line search alpha, max atom move = 1 1.45624e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 85.36 Neigh | 0.057812 | 0.057812 | 0.057812 | 0.0 | 4.35 Comm | 0.039915 | 0.039915 | 0.039915 | 0.0 | 3.01 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.07 Other | | 0.09544 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010434 -390.35098 -390.35098 -179.53384 -56.595451 -32.701277 -449.30481 -390.35098 0 2010500 -390.3533 -390.3533 11.396216 8.9722295 5.1468226 20.069597 -390.3533 0 2010600 -390.35333 -390.35333 2.1232925 3.6956157 3.1891584 -0.51489665 -390.35333 0 2010700 -390.35334 -390.35334 1.6587523 -0.10492255 2.2325412 2.8486384 -390.35334 0 2010800 -390.35334 -390.35334 0.25195939 -0.58249247 1.3627009 -0.02433022 -390.35334 0 2010900 -390.35334 -390.35334 0.58905857 -0.49739172 0.97769251 1.2868749 -390.35334 0 2011000 -390.35334 -390.35334 0.27904205 0.070038036 -0.095602041 0.86269015 -390.35334 0 2011100 -390.35334 -390.35334 0.14566374 0.30813122 -0.16116298 0.29002298 -390.35334 0 2011200 -390.35334 -390.35334 -0.00029117806 -0.0017528124 -0.0012883588 0.002167637 -390.35334 0 2011300 -390.35334 -390.35334 -5.4161579e-05 -0.00010225513 0.00016421134 -0.00022444095 -390.35334 0 2011400 -390.35334 -390.35334 -0.00019833585 -0.00022600796 -0.00016992197 -0.00019907762 -390.35334 0 2011500 -390.35334 -390.35334 5.6619547e-05 3.983035e-05 7.6362044e-05 5.3666248e-05 -390.35334 0 2011600 -390.35334 -390.35334 -1.0013071e-08 -1.2448123e-08 -1.2621925e-08 -4.9691641e-09 -390.35334 0 2011668 -390.35334 -390.35334 9.2254471e-09 7.795996e-09 9.8647684e-09 1.0015577e-08 -390.35334 0 Loop time of 1.22196 on 1 procs for 1234 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.350980518 -390.353342449 -390.353342449 Force two-norm initial, final = 0.55995 2.00346e-11 Force max component initial, final = 0.535312 1.19338e-11 Final line search alpha, max atom move = 1 1.19338e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 86.84 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 1.89 Comm | 0.034093 | 0.034093 | 0.034093 | 0.0 | 2.79 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0012908 | 0.0012908 | 0.0012908 | 0.0 | 0.11 Other | | 0.1021 | | | 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: 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 = 60 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 : 2011668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011668 -390.40916 -390.40916 -106.86017 57.315332 -19.481638 -358.41422 -390.40916 0 2011700 -390.41078 -390.41078 -4.0671466 16.148233 -9.7540501 -18.595622 -390.41078 0 2011800 -390.41088 -390.41088 1.4821637 1.7935547 0.3909813 2.261955 -390.41088 0 2011900 -390.41088 -390.41088 -0.34582956 -1.237606 0.347974 -0.14785671 -390.41088 0 2012000 -390.41088 -390.41088 -0.32633514 -0.806829 0.1896933 -0.36186972 -390.41088 0 2012100 -390.41088 -390.41088 0.096028268 0.030854104 0.1404094 0.1168213 -390.41088 0 2012200 -390.41088 -390.41088 0.00090583435 0.00037096722 0.00097704474 0.0013694911 -390.41088 0 2012300 -390.41088 -390.41088 7.1848867e-05 -2.233708e-05 8.8435363e-05 0.00014944832 -390.41088 0 2012400 -390.41088 -390.41088 -3.8234444e-06 -3.0091487e-06 -5.0967332e-06 -3.3644514e-06 -390.41088 0 2012476 -390.41088 -390.41088 -5.7014608e-09 -3.6925234e-09 -5.9089936e-09 -7.5028655e-09 -390.41088 0 Loop time of 0.815989 on 1 procs for 808 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409159625 -390.410884446 -390.410884446 Force two-norm initial, final = 0.449341 1.46734e-11 Force max component initial, final = 0.42692 8.93838e-12 Final line search alpha, max atom move = 1 8.93838e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70422 | 0.70422 | 0.70422 | 0.0 | 86.30 Neigh | 0.023271 | 0.023271 | 0.023271 | 0.0 | 2.85 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 2.59 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.10 Other | | 0.06633 | | | 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: 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 = 62 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 : 2012476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012476 -390.46037 -390.46037 -164.28924 9.5077625 -51.929454 -450.44604 -390.46037 0 2012500 -390.46358 -390.46358 -5.2789072 -4.9767619 -5.5704676 -5.2894922 -390.46358 0 2012600 -390.46397 -390.46397 -3.3167859 3.6127977 -9.3285751 -4.2345801 -390.46397 0 2012700 -390.46397 -390.46397 -0.029179132 -0.07703729 -0.069538581 0.059038476 -390.46397 0 2012800 -390.46397 -390.46397 -0.4211106 -0.89792044 -0.58003868 0.21462731 -390.46397 0 2012900 -390.46397 -390.46397 -0.0013748613 -0.0033707554 0.00565175 -0.0064055787 -390.46397 0 2013000 -390.46397 -390.46397 0.0014400699 0.0017419808 0.00065454973 0.0019236792 -390.46397 0 2013038 -390.46397 -390.46397 -0.00078013566 -0.00066542392 -0.00095339896 -0.0007215841 -390.46397 0 Loop time of 0.521221 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.460367176 -390.463974315 -390.463974315 Force two-norm initial, final = 0.5616 1.6669e-06 Force max component initial, final = 0.536456 1.13504e-06 Final line search alpha, max atom move = 1 1.13504e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43026 | 0.43026 | 0.43026 | 0.0 | 82.55 Neigh | 0.032577 | 0.032577 | 0.032577 | 0.0 | 6.25 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 3.01 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.11 Other | | 0.042 | | | 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: 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 = 78 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 : 2013038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013038 -390.51664 -390.51664 -289.18253 -118.03331 -107.76949 -641.74479 -390.51664 0 2013100 -390.52517 -390.52517 -5.816393 1.4505962 -11.274526 -7.6252496 -390.52517 0 2013200 -390.52553 -390.52553 -1.1481744 -1.915329 -1.6908262 0.16163196 -390.52553 0 2013300 -390.52553 -390.52553 0.26326226 0.77050566 -0.91965572 0.93893685 -390.52553 0 2013400 -390.52553 -390.52553 0.098634201 0.19828121 0.096349104 0.0012722847 -390.52553 0 2013500 -390.52553 -390.52553 0.017778385 0.43220422 0.0027339819 -0.38160304 -390.52553 0 2013600 -390.52553 -390.52553 0.147253 0.11021082 0.010952749 0.32059544 -390.52553 0 2013700 -390.52553 -390.52553 -0.095569634 -0.19719437 -0.15766766 0.068153126 -390.52553 0 2013800 -390.52553 -390.52553 0.075854764 0.082839501 0.073052933 0.071671857 -390.52553 0 2013900 -390.52553 -390.52553 -0.00022491185 0.0031072546 -0.00042007919 -0.003361911 -390.52553 0 2014000 -390.52553 -390.52553 0.00021231567 0.00017959477 0.00058076287 -0.00012341062 -390.52553 0 2014100 -390.52553 -390.52553 5.7100172e-05 6.8487998e-06 0.00011919308 4.5258633e-05 -390.52553 0 2014200 -390.52553 -390.52553 3.4094487e-09 2.7641533e-08 -3.0250184e-08 1.2836997e-08 -390.52553 0 2014300 -390.52553 -390.52553 -2.4009122e-09 -1.3064188e-09 -6.8320208e-09 9.3570308e-10 -390.52553 0 2014311 -390.52553 -390.52553 2.2220687e-09 1.557385e-09 3.2946989e-09 1.8141224e-09 -390.52553 0 Loop time of 1.64626 on 1 procs for 1273 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516637665 -390.525530566 -390.525530566 Force two-norm initial, final = 0.817054 6.009e-12 Force max component initial, final = 0.764023 3.91974e-12 Final line search alpha, max atom move = 1 3.91974e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4439 | 1.4439 | 1.4439 | 0.0 | 87.71 Neigh | 0.023613 | 0.023613 | 0.023613 | 0.0 | 1.43 Comm | 0.048107 | 0.048107 | 0.048107 | 0.0 | 2.92 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.08 Other | | 0.129 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 57 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 : 2014311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014311 -390.59124 -390.59124 -352.04152 -166.53787 -145.54706 -744.03963 -390.59124 0 2014400 -390.60148 -390.60148 5.8780583 6.0464218 6.8064859 4.7812673 -390.60148 0 2014500 -390.60157 -390.60157 0.23717148 0.5456696 -0.042686851 0.20853168 -390.60157 0 2014600 -390.60157 -390.60157 -2.2880426 -4.8006023 -0.68503415 -1.3784915 -390.60157 0 2014700 -390.60157 -390.60157 2.1680354 1.3587155 2.4214238 2.7239668 -390.60157 0 2014800 -390.60157 -390.60157 0.2360793 0.35934869 -0.15884362 0.50773283 -390.60157 0 2014900 -390.60157 -390.60157 0.009048758 0.0099452578 0.0052506193 0.011950397 -390.60157 0 2015000 -390.60157 -390.60157 0.00041269023 0.00029374752 0.00045100634 0.00049331684 -390.60157 0 2015100 -390.60157 -390.60157 3.1296977e-08 7.291912e-07 -6.7789448e-07 4.2594213e-08 -390.60157 0 2015139 -390.60157 -390.60157 -3.8377412e-09 5.2838696e-09 -4.6970854e-09 -1.2100008e-08 -390.60157 0 Loop time of 0.872835 on 1 procs for 828 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.591243821 -390.601572792 -390.601572792 Force two-norm initial, final = 0.956365 1.10239e-10 Force max component initial, final = 0.885213 3.41833e-11 Final line search alpha, max atom move = 1 3.41833e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73577 | 0.73577 | 0.73577 | 0.0 | 84.30 Neigh | 0.052938 | 0.052938 | 0.052938 | 0.0 | 6.07 Comm | 0.02186 | 0.02186 | 0.02186 | 0.0 | 2.50 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.06129 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 104 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 : 2015139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015139 -390.66977 -390.66977 -273.50334 -144.59145 -94.050273 -581.8683 -390.66977 0 2015200 -390.67417 -390.67417 -66.729352 -41.364862 -64.723437 -94.099757 -390.67417 0 2015300 -390.67432 -390.67432 -0.97780923 -0.19549591 0.017413735 -2.7553455 -390.67432 0 2015400 -390.67433 -390.67433 -1.2846124 -1.9717296 -0.20479104 -1.6773164 -390.67433 0 2015500 -390.67433 -390.67433 1.7236116 2.1742727 1.4545028 1.5420594 -390.67433 0 2015600 -390.67433 -390.67433 0.035257198 0.036624159 0.039654808 0.029492627 -390.67433 0 2015700 -390.67433 -390.67433 -0.00083921616 -0.0070242641 -0.0046283418 0.0091349574 -390.67433 0 2015800 -390.67433 -390.67433 -0.013083777 -0.012647661 -0.013919634 -0.012684036 -390.67433 0 2015900 -390.67433 -390.67433 1.2148299e-05 4.2770419e-05 -6.4990909e-05 5.8665388e-05 -390.67433 0 2016000 -390.67433 -390.67433 -2.0209354e-07 -2.7288157e-07 -1.5453187e-07 -1.7886717e-07 -390.67433 0 2016100 -390.67433 -390.67433 8.2598034e-09 1.7153005e-08 1.1452626e-08 -3.8262204e-09 -390.67433 0 2016200 -390.67433 -390.67433 -1.5214865e-09 -3.4467031e-09 -4.2442965e-10 -6.9332683e-10 -390.67433 0 2016236 -390.67433 -390.67433 -2.7570285e-10 6.5567908e-11 2.4591633e-10 -1.1385928e-09 -390.67433 0 Loop time of 1.26905 on 1 procs for 1097 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.669766323 -390.674327565 -390.674327565 Force two-norm initial, final = 0.744602 1.74499e-12 Force max component initial, final = 0.691812 1.354e-12 Final line search alpha, max atom move = 1 1.354e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 86.58 Neigh | 0.036607 | 0.036607 | 0.036607 | 0.0 | 2.88 Comm | 0.029227 | 0.029227 | 0.029227 | 0.0 | 2.30 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.10 Other | | 0.1031 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 90 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 : 2016236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016236 -390.72543 -390.72543 -195.15285 -150.88888 -42.966361 -391.6033 -390.72543 0 2016300 -390.72697 -390.72697 -3.6876128 -4.171579 -2.2731942 -4.618065 -390.72697 0 2016400 -390.72707 -390.72707 -1.4524608 -0.40910476 1.7756983 -5.7239759 -390.72707 0 2016500 -390.72707 -390.72707 -0.17996912 -0.1716465 -0.20513127 -0.16312961 -390.72707 0 2016600 -390.72707 -390.72707 -0.17277374 -0.21855331 -0.12495311 -0.17481481 -390.72707 0 2016700 -390.72707 -390.72707 0.042094969 0.07029615 0.037777992 0.018210766 -390.72707 0 2016800 -390.72707 -390.72707 0.0974173 0.22016549 0.07711581 -0.0050294009 -390.72707 0 2016900 -390.72707 -390.72707 0.0016521709 0.0035699887 0.0015091916 -0.00012266758 -390.72707 0 2016912 -390.72707 -390.72707 0.0037025166 0.0065515276 0.0012076706 0.0033483517 -390.72707 0 Loop time of 0.790529 on 1 procs for 676 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.725431072 -390.727070675 -390.727070675 Force two-norm initial, final = 0.513387 1.03051e-05 Force max component initial, final = 0.465414 7.78436e-06 Final line search alpha, max atom move = 1 7.78436e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66691 | 0.66691 | 0.66691 | 0.0 | 84.36 Neigh | 0.041553 | 0.041553 | 0.041553 | 0.0 | 5.26 Comm | 0.02075 | 0.02075 | 0.02075 | 0.0 | 2.62 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.09 Other | | 0.06043 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016912 -390.7543 -390.7543 -116.09776 -132.50642 -0.67786094 -215.109 -390.7543 0 2017000 -390.75469 -390.75469 -4.0696332 -9.6946796 7.4857992 -10.000019 -390.75469 0 2017100 -390.75469 -390.75469 -0.097257758 -0.15021553 -0.12006622 -0.021491521 -390.75469 0 2017200 -390.75469 -390.75469 -0.002407302 -0.024799505 0.018781009 -0.0012034099 -390.75469 0 2017300 -390.75469 -390.75469 -0.0071565609 -0.0071726345 -0.0071997885 -0.0070972598 -390.75469 0 2017359 -390.75469 -390.75469 0.00010424449 0.00024419812 -0.00020540478 0.00027394013 -390.75469 0 Loop time of 0.588215 on 1 procs for 447 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.754296189 -390.754694523 -390.754694523 Force two-norm initial, final = 0.304337 5.1145e-07 Force max component initial, final = 0.255588 3.25506e-07 Final line search alpha, max atom move = 1 3.25506e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45248 | 0.45248 | 0.45248 | 0.0 | 76.92 Neigh | 0.054593 | 0.054593 | 0.054593 | 0.0 | 9.28 Comm | 0.025635 | 0.025635 | 0.025635 | 0.0 | 4.36 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.08 Other | | 0.05495 | | | 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: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 48 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 : 2017359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017359 -390.75851 -390.75851 -15.140781 -54.981533 39.21755 -29.658359 -390.75851 0 2017400 -390.75852 -390.75852 -0.11205942 -1.0722072 0.0043229426 0.73170602 -390.75852 0 2017500 -390.75852 -390.75852 0.0067909672 0.0014792295 0.018248822 0.00064484965 -390.75852 0 2017600 -390.75852 -390.75852 0.010807228 0.050007003 0.0070822982 -0.024667618 -390.75852 0 2017700 -390.75852 -390.75852 0.0077517455 -0.020264017 0.030223627 0.013295627 -390.75852 0 2017748 -390.75852 -390.75852 -0.00023185059 -0.0031485997 0.0017361295 0.00071691841 -390.75852 0 Loop time of 0.482254 on 1 procs for 389 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.758509108 -390.758518109 -390.758518109 Force two-norm initial, final = 0.0877171 1.1236e-05 Force max component initial, final = 0.0653181 3.74073e-06 Final line search alpha, max atom move = 1 3.74073e-06 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42012 | 0.42012 | 0.42012 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010456 | 0.010456 | 0.010456 | 0.0 | 2.17 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.09 Other | | 0.05114 | | | 10.60 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017748 -390.74067 -390.74067 77.190414 17.104724 74.722714 139.7438 -390.74067 0 2017800 -390.74082 -390.74082 -0.46712889 0.26571017 -0.10145735 -1.5656395 -390.74082 0 2017900 -390.74083 -390.74083 0.53227693 0.54887992 0.50841728 0.53953359 -390.74083 0 2018000 -390.74083 -390.74083 -0.30193087 -0.42488022 -0.36519741 -0.115715 -390.74083 0 2018100 -390.74083 -390.74083 -0.0013022981 0.0087096767 -0.0015613931 -0.011055178 -390.74083 0 2018196 -390.74083 -390.74083 -0.0013921385 -0.0030398761 -0.0015343088 0.0003977694 -390.74083 0 Loop time of 0.440938 on 1 procs for 448 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 = -390.740672981 -390.740828648 -390.740828648 Force two-norm initial, final = 0.191967 4.09267e-06 Force max component initial, final = 0.166013 3.61185e-06 Final line search alpha, max atom move = 1 3.61185e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.375 | 0.375 | 0.375 | 0.0 | 85.05 Neigh | 0.014043 | 0.014043 | 0.014043 | 0.0 | 3.18 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.83 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.11 Other | | 0.03883 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2018196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018196 -390.75343 -390.75343 -54.140538 -21.110505 -43.577983 -97.733125 -390.75343 0 2018200 -390.75346 -390.75346 -93.904761 -140.98357 -87.661567 -53.069142 -390.75346 0 2018300 -390.75352 -390.75352 0.19723563 0.12141154 0.24934049 0.22095486 -390.75352 0 2018400 -390.75352 -390.75352 -0.0001024934 -0.029357227 0.001369789 0.027679958 -390.75352 0 2018500 -390.75352 -390.75352 -0.00055460527 -0.0014631293 0.0015826641 -0.0017833506 -390.75352 0 2018600 -390.75352 -390.75352 0.00036292054 0.00057272824 0.00031735768 0.00019867569 -390.75352 0 2018627 -390.75352 -390.75352 9.5076897e-05 8.0979534e-05 0.00010672761 9.7523544e-05 -390.75352 0 Loop time of 0.556465 on 1 procs for 431 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.753434733 -390.753519813 -390.753519813 Force two-norm initial, final = 0.131847 1.97127e-07 Force max component initial, final = 0.116116 1.26794e-07 Final line search alpha, max atom move = 1 1.26794e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48049 | 0.48049 | 0.48049 | 0.0 | 86.35 Neigh | 0.0089717 | 0.0089717 | 0.0089717 | 0.0 | 1.61 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 4.48 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.09 Other | | 0.04146 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 2018627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018627 -390.71924 -390.71924 145.63629 55.173496 106.05139 275.68398 -390.71924 0 2018700 -390.71981 -390.71981 16.565183 6.5004324 18.590294 24.604823 -390.71981 0 2018800 -390.71982 -390.71982 1.5840288 1.4125047 1.9364406 1.403141 -390.71982 0 2018900 -390.71982 -390.71982 -0.37851104 -0.01012476 -0.84731703 -0.27809134 -390.71982 0 2019000 -390.71982 -390.71982 -0.013414384 -0.021540379 -0.0084786035 -0.01022417 -390.71982 0 2019100 -390.71982 -390.71982 -0.0013801514 -0.00065157386 -0.0017674796 -0.0017214008 -390.71982 0 2019129 -390.71982 -390.71982 0.0030595553 0.00209423 0.0039621902 0.0031222458 -390.71982 0 Loop time of 0.513675 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.719243746 -390.719822592 -390.719822592 Force two-norm initial, final = 0.361585 6.50612e-06 Force max component initial, final = 0.327515 4.70805e-06 Final line search alpha, max atom move = 1 4.70805e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42682 | 0.42682 | 0.42682 | 0.0 | 83.09 Neigh | 0.026469 | 0.026469 | 0.026469 | 0.0 | 5.15 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.94 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.11 Other | | 0.04464 | | | 8.69 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 61 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 : 2019129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019129 -390.67564 -390.67564 193.09428 75.659476 111.05055 392.57281 -390.67564 0 2019200 -390.67696 -390.67696 -7.2240652 16.96598 -18.223867 -20.414308 -390.67696 0 2019300 -390.67706 -390.67706 0.12986955 0.12167175 0.1300829 0.13785399 -390.67706 0 2019400 -390.67706 -390.67706 0.7308303 1.1009607 0.69623498 0.39529521 -390.67706 0 2019500 -390.67706 -390.67706 0.034327183 0.034145318 0.034525157 0.034311075 -390.67706 0 2019600 -390.67706 -390.67706 0.050454784 0.075893716 -0.0060359741 0.081506611 -390.67706 0 2019616 -390.67706 -390.67706 0.0033564055 -1.2862594e-05 0.011920085 -0.001838006 -390.67706 0 Loop time of 0.703191 on 1 procs for 487 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.675643607 -390.677063646 -390.677063646 Force two-norm initial, final = 0.501699 1.54798e-05 Force max component initial, final = 0.466467 1.41689e-05 Final line search alpha, max atom move = 1 1.41689e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55604 | 0.55604 | 0.55604 | 0.0 | 79.07 Neigh | 0.047097 | 0.047097 | 0.047097 | 0.0 | 6.70 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 2.16 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.0842 | | | 11.97 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 2019616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019616 -390.63513 -390.63513 212.37949 96.650412 90.741306 449.74675 -390.63513 0 2019700 -390.63728 -390.63728 -18.98926 -1.0773425 -37.821427 -18.06901 -390.63728 0 2019800 -390.63732 -390.63732 0.5123801 0.43320087 0.43300731 0.67093213 -390.63732 0 2019900 -390.63732 -390.63732 0.60674798 0.33422558 0.37656405 1.1094543 -390.63732 0 2020000 -390.63732 -390.63732 -1.0802175 -2.0272687 -1.1147983 -0.09858561 -390.63732 0 2020100 -390.63732 -390.63732 -0.3413881 -0.64298506 -0.29208382 -0.089095408 -390.63732 0 2020200 -390.63732 -390.63732 -0.072188214 -0.025782053 -0.10597216 -0.084810434 -390.63732 0 2020300 -390.63732 -390.63732 -0.052950132 -0.022403444 -0.056334565 -0.080112388 -390.63732 0 2020400 -390.63732 -390.63732 -0.00091754537 -0.00037413168 -0.00086183432 -0.0015166701 -390.63732 0 2020500 -390.63732 -390.63732 -2.347357e-05 1.0442825e-05 -2.9140241e-05 -5.1723294e-05 -390.63732 0 2020600 -390.63732 -390.63732 -1.2911152e-05 -1.1170824e-05 -1.4498967e-06 -2.6112735e-05 -390.63732 0 2020700 -390.63732 -390.63732 2.2666048e-08 -7.7963234e-08 -2.9928346e-10 1.4626066e-07 -390.63732 0 2020800 -390.63732 -390.63732 -1.8901218e-09 -6.1440159e-09 -2.9187585e-10 7.6552634e-10 -390.63732 0 2020900 -390.63732 -390.63732 -2.0276291e-09 -4.6806895e-09 2.0348789e-10 -1.6056856e-09 -390.63732 0 2020916 -390.63732 -390.63732 -2.9046408e-09 -4.0366782e-09 -4.0468595e-09 -6.3038467e-10 -390.63732 0 Loop time of 1.3972 on 1 procs for 1300 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.635129374 -390.637321162 -390.637321162 Force two-norm initial, final = 0.569396 6.91092e-12 Force max component initial, final = 0.534546 4.81225e-12 Final line search alpha, max atom move = 1 4.81225e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 85.32 Neigh | 0.044219 | 0.044219 | 0.044219 | 0.0 | 3.16 Comm | 0.036286 | 0.036286 | 0.036286 | 0.0 | 2.60 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0014293 | 0.0014293 | 0.0014293 | 0.0 | 0.10 Other | | 0.1229 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020916 -390.60574 -390.60574 98.298841 -24.135493 63.427364 255.60465 -390.60574 0 2021000 -390.60625 -390.60625 0.42265099 -6.1841289 3.3808083 4.0712735 -390.60625 0 2021100 -390.60626 -390.60626 -0.26283355 -0.50264194 0.13116594 -0.41702466 -390.60626 0 2021200 -390.60626 -390.60626 -0.018482204 -0.019089459 0.002452415 -0.038809568 -390.60626 0 2021300 -390.60626 -390.60626 -0.03401237 0.020244251 -0.096276187 -0.026005173 -390.60626 0 2021400 -390.60626 -390.60626 -0.046759488 -0.041898672 -0.067214376 -0.031165416 -390.60626 0 2021500 -390.60626 -390.60626 -0.0012397005 -0.0039178372 -0.00076749124 0.00096622696 -390.60626 0 2021600 -390.60626 -390.60626 -0.0014076319 -0.0012891313 -0.0037124127 0.00077864835 -390.60626 0 2021700 -390.60626 -390.60626 -1.7518783e-05 -1.2652273e-05 -8.8352429e-06 -3.1068833e-05 -390.60626 0 2021800 -390.60626 -390.60626 -4.5324964e-10 -8.9976422e-10 -9.5665706e-10 4.9667237e-10 -390.60626 0 2021822 -390.60626 -390.60626 -3.8233636e-09 -5.2319949e-09 -9.9025857e-09 3.6644897e-09 -390.60626 0 Loop time of 1.0425 on 1 procs for 906 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.605740734 -390.606259249 -390.606259249 Force two-norm initial, final = 0.319421 1.64133e-11 Force max component initial, final = 0.303898 1.17753e-11 Final line search alpha, max atom move = 1 1.17753e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88118 | 0.88118 | 0.88118 | 0.0 | 84.53 Neigh | 0.025599 | 0.025599 | 0.025599 | 0.0 | 2.46 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 3.69 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.10 Other | | 0.09598 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 52 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 : 2021822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021822 -390.5778 -390.5778 -66.858317 -223.35207 37.887257 -15.110135 -390.5778 0 2021900 -390.57792 -390.57792 -0.47572312 -0.24325756 -1.250224 0.066312184 -390.57792 0 2022000 -390.57792 -390.57792 -0.02568895 -0.028145718 -0.0095554549 -0.039365678 -390.57792 0 2022100 -390.57792 -390.57792 -0.00064297208 -0.0003516852 -0.00042932744 -0.0011479036 -390.57792 0 2022200 -390.57792 -390.57792 -1.4372044e-05 -1.3163819e-05 -1.2496582e-05 -1.7455729e-05 -390.57792 0 2022300 -390.57792 -390.57792 9.6607899e-08 1.6387557e-07 5.9046404e-09 1.2004349e-07 -390.57792 0 2022400 -390.57792 -390.57792 -7.8323713e-09 -3.3661305e-08 -9.8624279e-09 2.0026618e-08 -390.57792 0 2022500 -390.57792 -390.57792 1.5264708e-09 2.0330015e-09 2.5236229e-09 2.2788061e-11 -390.57792 0 2022549 -390.57792 -390.57792 -5.1463635e-10 -5.339285e-10 -1.1858407e-10 -8.9139647e-10 -390.57792 0 Loop time of 0.92828 on 1 procs for 727 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.577799358 -390.577923119 -390.577923119 Force two-norm initial, final = 0.272185 2.19652e-12 Force max component initial, final = 0.265588 1.0598e-12 Final line search alpha, max atom move = 1 1.0598e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81389 | 0.81389 | 0.81389 | 0.0 | 87.68 Neigh | 0.005336 | 0.005336 | 0.005336 | 0.0 | 0.57 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 2.09 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.08 Other | | 0.08871 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 2022549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022549 -390.55055 -390.55055 -93.941552 -237.08515 19.504767 -64.244272 -390.55055 0 2022600 -390.55075 -390.55075 -2.0549184 -6.1839555 -1.7425266 1.7617269 -390.55075 0 2022700 -390.55075 -390.55075 -0.67230694 -0.07005225 -2.5823358 0.63546719 -390.55075 0 2022800 -390.55075 -390.55075 -0.18297439 -0.56534395 0.27070435 -0.25428357 -390.55075 0 2022900 -390.55075 -390.55075 -0.072553568 0.0033673192 -0.090951781 -0.13007624 -390.55075 0 2023000 -390.55075 -390.55075 0.018589538 0.022897421 0.016559584 0.01631161 -390.55075 0 2023100 -390.55075 -390.55075 4.2825447e-05 0.00015219702 -5.5817185e-05 3.2096501e-05 -390.55075 0 2023200 -390.55075 -390.55075 4.8519655e-06 -8.8430788e-06 2.4559575e-05 -1.1605995e-06 -390.55075 0 2023300 -390.55075 -390.55075 5.1148587e-07 4.5881507e-07 5.6048606e-07 5.1515647e-07 -390.55075 0 2023400 -390.55075 -390.55075 2.3497112e-09 -1.0118013e-08 1.2937686e-08 4.2294608e-09 -390.55075 0 2023500 -390.55075 -390.55075 2.1890969e-10 9.1004417e-10 2.484083e-11 -2.7815593e-10 -390.55075 0 2023540 -390.55075 -390.55075 1.4378479e-09 1.0123959e-09 1.8229706e-09 1.4781773e-09 -390.55075 0 Loop time of 1.21451 on 1 procs for 991 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.550554013 -390.550749889 -390.550749889 Force two-norm initial, final = 0.296349 3.16662e-12 Force max component initial, final = 0.281893 2.16691e-12 Final line search alpha, max atom move = 1 2.16691e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 85.88 Neigh | 0.015186 | 0.015186 | 0.015186 | 0.0 | 1.25 Comm | 0.027085 | 0.027085 | 0.027085 | 0.0 | 2.23 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.10 Other | | 0.1278 | | | 10.52 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 30 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 : 2023540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023540 -390.5254 -390.5254 -31.99847 -116.07341 13.313299 6.7647049 -390.5254 0 2023600 -390.52543 -390.52543 -0.22349803 -0.21339375 -0.32474449 -0.13235583 -390.52543 0 2023700 -390.52543 -390.52543 -0.016955928 -0.038699526 0.0033853961 -0.015553655 -390.52543 0 2023800 -390.52543 -390.52543 -0.017858873 -0.020361367 -0.017230949 -0.015984304 -390.52543 0 2023900 -390.52543 -390.52543 -0.011187209 0.00026128335 -0.01553505 -0.018287859 -390.52543 0 2024000 -390.52543 -390.52543 -5.6428759e-05 -0.00023112025 0.00033883651 -0.00027700254 -390.52543 0 2024100 -390.52543 -390.52543 -3.0967786e-06 -3.4851509e-06 -2.4573219e-06 -3.3478629e-06 -390.52543 0 2024200 -390.52543 -390.52543 -2.810701e-09 -1.6765381e-09 7.3589012e-09 -1.4114466e-08 -390.52543 0 2024300 -390.52543 -390.52543 -5.2605063e-09 -4.3874805e-09 -2.3294945e-08 1.1900907e-08 -390.52543 0 2024383 -390.52543 -390.52543 -2.2361538e-09 -3.9568162e-09 -1.6989449e-09 -1.0527004e-09 -390.52543 0 Loop time of 0.897897 on 1 procs for 843 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525401412 -390.525425591 -390.525425591 Force two-norm initial, final = 0.13986 6.72311e-12 Force max component initial, final = 0.137993 4.70457e-12 Final line search alpha, max atom move = 1 4.70457e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79507 | 0.79507 | 0.79507 | 0.0 | 88.55 Neigh | 0.0032811 | 0.0032811 | 0.0032811 | 0.0 | 0.37 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 2.54 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.10 Other | | 0.07566 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 2024383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024383 -390.50325 -390.50325 66.376621 63.981048 12.647169 122.50165 -390.50325 0 2024400 -390.50335 -390.50335 28.314544 1.1334577 54.797357 29.012818 -390.50335 0 2024500 -390.50338 -390.50338 -5.0445969 -9.5766719 0.15815271 -5.7152715 -390.50338 0 2024600 -390.50338 -390.50338 0.1015869 0.11202491 -0.20397836 0.39671414 -390.50338 0 2024700 -390.50338 -390.50338 -0.16830794 -0.12886073 -0.013553008 -0.36251007 -390.50338 0 2024800 -390.50338 -390.50338 0.13395024 0.17168122 0.082350337 0.14781916 -390.50338 0 2024831 -390.50338 -390.50338 -0.010817022 -0.0080165784 -0.015558642 -0.0088758448 -390.50338 0 Loop time of 0.499451 on 1 procs for 448 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.503247295 -390.503377732 -390.503377732 Force two-norm initial, final = 0.167843 3.0072e-05 Force max component initial, final = 0.14563 1.84988e-05 Final line search alpha, max atom move = 1 1.84988e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42438 | 0.42438 | 0.42438 | 0.0 | 84.97 Neigh | 0.013297 | 0.013297 | 0.013297 | 0.0 | 2.66 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 2.45 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.10 Other | | 0.04894 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 2024831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024831 -390.48655 -390.48655 138.06543 206.52657 5.5658934 202.10382 -390.48655 0 2024900 -390.487 -390.487 -11.599435 -16.300411 -12.922253 -5.5756416 -390.487 0 2025000 -390.48701 -390.48701 0.37634024 0.78435531 0.12054993 0.22411547 -390.48701 0 2025100 -390.48701 -390.48701 0.1026082 0.18665213 0.036750243 0.084422225 -390.48701 0 2025200 -390.48701 -390.48701 0.15805203 0.12001692 0.1617919 0.19234726 -390.48701 0 2025300 -390.48701 -390.48701 -0.000414211 -0.00095055623 -0.00046464414 0.00017256736 -390.48701 0 2025398 -390.48701 -390.48701 -6.0986271e-06 6.5724039e-05 -2.5467814e-05 -5.8552106e-05 -390.48701 0 Loop time of 0.773516 on 1 procs for 567 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486545089 -390.487013821 -390.487013821 Force two-norm initial, final = 0.34846 1.10653e-07 Force max component initial, final = 0.245541 7.81369e-08 Final line search alpha, max atom move = 1 7.81369e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66767 | 0.66767 | 0.66767 | 0.0 | 86.32 Neigh | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.54 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 2.19 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.09 Other | | 0.06845 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2025398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025398 -390.47816 -390.47816 122.36285 219.90685 -16.164729 163.34644 -390.47816 0 2025400 -390.47821 -390.47821 -20.870737 -23.433336 -14.522459 -24.656417 -390.47821 0 2025500 -390.4785 -390.4785 0.1788168 0.3576643 0.18946624 -0.010680138 -390.4785 0 2025600 -390.4785 -390.4785 0.17922703 0.18053714 0.20757892 0.14956502 -390.4785 0 2025700 -390.4785 -390.4785 0.083663737 0.088313414 0.088842984 0.073834812 -390.4785 0 2025800 -390.4785 -390.4785 0.11204453 0.11290164 0.075943131 0.14728882 -390.4785 0 2025900 -390.4785 -390.4785 -0.061731788 -0.10186385 -0.11376603 0.030434516 -390.4785 0 2026000 -390.4785 -390.4785 -0.022003239 -0.020995857 -0.021820345 -0.023193514 -390.4785 0 2026100 -390.4785 -390.4785 -0.00012503494 -0.00034101 -0.00022742055 0.00019332574 -390.4785 0 2026200 -390.4785 -390.4785 -5.8009904e-06 -5.8368942e-06 -5.8786579e-06 -5.687419e-06 -390.4785 0 2026300 -390.4785 -390.4785 -9.1756884e-09 -8.9640122e-09 -1.3591193e-08 -4.9718598e-09 -390.4785 0 2026338 -390.4785 -390.4785 -3.0922706e-09 -3.2185326e-09 -3.9617571e-09 -2.096522e-09 -390.4785 0 Loop time of 0.989273 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478164259 -390.478498231 -390.478498231 Force two-norm initial, final = 0.329043 9.63305e-12 Force max component initial, final = 0.261502 4.71296e-12 Final line search alpha, max atom move = 1 4.71296e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85219 | 0.85219 | 0.85219 | 0.0 | 86.14 Neigh | 0.021629 | 0.021629 | 0.021629 | 0.0 | 2.19 Comm | 0.027811 | 0.027811 | 0.027811 | 0.0 | 2.81 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.11 Other | | 0.08632 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 43 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 : 2026338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026338 -390.47961 -390.47961 -22.258327 51.997076 -47.417733 -71.354325 -390.47961 0 2026400 -390.47977 -390.47977 3.7364478 0.44152427 6.505503 4.2623161 -390.47977 0 2026500 -390.47977 -390.47977 -1.0502705 -0.31752931 -1.0333748 -1.7999073 -390.47977 0 2026600 -390.47977 -390.47977 -0.51061752 0.025211419 -0.51975135 -1.0373126 -390.47977 0 2026700 -390.47977 -390.47977 -0.13507529 0.0024575753 -0.14149704 -0.2661864 -390.47977 0 2026767 -390.47977 -390.47977 0.0020753596 -0.0053745682 0.001174441 0.010426206 -390.47977 0 Loop time of 0.604334 on 1 procs for 429 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.479608176 -390.479774538 -390.479774538 Force two-norm initial, final = 0.124506 1.99823e-05 Force max component initial, final = 0.0848677 1.24012e-05 Final line search alpha, max atom move = 1 1.24012e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53731 | 0.53731 | 0.53731 | 0.0 | 88.91 Neigh | 0.017395 | 0.017395 | 0.017395 | 0.0 | 2.88 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 2.09 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.08 Other | | 0.03643 | | | 6.03 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: 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 = 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 : 2026767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026767 -390.49382 -390.49382 -149.25649 -87.712552 -68.261768 -291.79516 -390.49382 0 2026800 -390.4953 -390.4953 30.39547 -15.075294 85.864863 20.396841 -390.4953 0 2026900 -390.49551 -390.49551 -1.9974434 0.49538818 -3.4336894 -3.0540289 -390.49551 0 2027000 -390.49552 -390.49552 -0.99930164 -0.44055606 -1.5424882 -1.0148606 -390.49552 0 2027100 -390.49552 -390.49552 -0.82711217 -0.62211775 -0.90816902 -0.95104975 -390.49552 0 2027200 -390.49552 -390.49552 -0.0023448601 -0.014789686 -0.0025644249 0.010319531 -390.49552 0 2027300 -390.49552 -390.49552 -0.0020689091 -0.0026224111 -0.0020309103 -0.0015534058 -390.49552 0 2027400 -390.49552 -390.49552 -2.2851409e-05 1.1668463e-06 -0.00024298917 0.00017326809 -390.49552 0 2027500 -390.49552 -390.49552 -5.4545596e-07 -8.5518909e-06 9.3009544e-06 -2.3854314e-06 -390.49552 0 2027600 -390.49552 -390.49552 8.9898203e-10 -3.5354837e-09 4.7843375e-10 5.753996e-09 -390.49552 0 2027700 -390.49552 -390.49552 1.1401525e-08 1.1038302e-08 1.2992677e-08 1.0173595e-08 -390.49552 0 2027738 -390.49552 -390.49552 -5.334186e-09 -5.8187248e-09 -4.2993307e-09 -5.8845024e-09 -390.49552 0 Loop time of 1.1492 on 1 procs for 971 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.493820769 -390.495518415 -390.495518415 Force two-norm initial, final = 0.386048 1.16859e-11 Force max component initial, final = 0.347032 6.99882e-12 Final line search alpha, max atom move = 1 6.99882e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0053 | 1.0053 | 1.0053 | 0.0 | 87.48 Neigh | 0.026981 | 0.026981 | 0.026981 | 0.0 | 2.35 Comm | 0.028819 | 0.028819 | 0.028819 | 0.0 | 2.51 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.09 Other | | 0.08687 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2027738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027738 -390.51891 -390.51891 -123.11258 -39.837819 -77.29881 -252.2011 -390.51891 0 2027800 -390.51987 -390.51987 -1.5103553 0.41956906 6.0443545 -10.994989 -390.51987 0 2027900 -390.51991 -390.51991 0.014300541 0.0075037666 0.28338459 -0.24798673 -390.51991 0 2028000 -390.51991 -390.51991 -0.26261414 -0.18351155 -0.55424489 -0.050085971 -390.51991 0 2028100 -390.51991 -390.51991 0.01003704 -0.043886351 0.11020577 -0.036208294 -390.51991 0 2028200 -390.51991 -390.51991 -0.002502534 -0.0018202756 -0.0027061783 -0.0029811481 -390.51991 0 2028264 -390.51991 -390.51991 5.8432544e-05 -2.1253539e-05 7.433604e-05 0.00012221513 -390.51991 0 Loop time of 0.671675 on 1 procs for 526 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.518905913 -390.519912951 -390.519912951 Force two-norm initial, final = 0.328587 4.43893e-07 Force max component initial, final = 0.299848 1.45315e-07 Final line search alpha, max atom move = 1 1.45315e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57183 | 0.57183 | 0.57183 | 0.0 | 85.13 Neigh | 0.022909 | 0.022909 | 0.022909 | 0.0 | 3.41 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 4.59 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.0454 | | | 6.76 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 55 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 : 2028264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028264 -390.54066 -390.54066 -67.814784 14.182231 -76.067785 -141.5588 -390.54066 0 2028300 -390.54091 -390.54091 15.828896 16.384906 21.873744 9.2280384 -390.54091 0 2028400 -390.54094 -390.54094 1.1220202 0.62715698 1.5953993 1.1435045 -390.54094 0 2028500 -390.54094 -390.54094 1.2299524 0.30182809 1.2897012 2.098328 -390.54094 0 2028600 -390.54094 -390.54094 0.25197045 0.39557456 0.38064028 -0.020303483 -390.54094 0 2028700 -390.54094 -390.54094 0.51677913 0.57905038 0.52099106 0.45029595 -390.54094 0 2028800 -390.54094 -390.54094 -0.12002491 -0.17296256 -0.14757007 -0.039542098 -390.54094 0 2028900 -390.54094 -390.54094 -0.0013008124 0.0049328514 0.0029882102 -0.011823499 -390.54094 0 2029000 -390.54094 -390.54094 0.0049409207 0.0081965002 -0.0157236 0.022349862 -390.54094 0 2029100 -390.54094 -390.54094 0.00010411322 -0.00049081968 8.1809941e-05 0.0007213494 -390.54094 0 2029192 -390.54094 -390.54094 4.6001059e-07 9.5590338e-07 1.0202137e-07 3.2210701e-07 -390.54094 0 Loop time of 0.943478 on 1 procs for 928 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 = -390.540662693 -390.540938807 -390.540938807 Force two-norm initial, final = 0.19713 2.74017e-09 Force max component initial, final = 0.168265 1.13602e-09 Final line search alpha, max atom move = 1 1.13602e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81903 | 0.81903 | 0.81903 | 0.0 | 86.81 Neigh | 0.01347 | 0.01347 | 0.01347 | 0.0 | 1.43 Comm | 0.025893 | 0.025893 | 0.025893 | 0.0 | 2.74 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.11 Other | | 0.08385 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2029192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029192 -390.55024 -390.55024 -25.235479 40.297725 -65.566676 -50.437485 -390.55024 0 2029200 -390.55027 -390.55027 -1.4123972 -1.5348026 -0.64034384 -2.0620452 -390.55027 0 2029300 -390.55028 -390.55028 0.34743612 0.36172683 0.280609 0.39997253 -390.55028 0 2029400 -390.55028 -390.55028 0.018742018 0.019118023 0.016025489 0.021082542 -390.55028 0 2029500 -390.55028 -390.55028 0.01019635 0.016504935 0.0017968842 0.012287232 -390.55028 0 2029600 -390.55028 -390.55028 -6.8220099e-05 0.00069563467 0.0021873148 -0.0030876098 -390.55028 0 2029621 -390.55028 -390.55028 1.2246914e-05 0.00074001269 -0.0015280979 0.00082482595 -390.55028 0 Loop time of 0.654889 on 1 procs for 429 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.550244655 -390.550282572 -390.550282572 Force two-norm initial, final = 0.110497 2.27382e-06 Force max component initial, final = 0.0779274 1.81624e-06 Final line search alpha, max atom move = 1 1.81624e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52947 | 0.52947 | 0.52947 | 0.0 | 80.85 Neigh | 0.022941 | 0.022941 | 0.022941 | 0.0 | 3.50 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 1.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.08 Other | | 0.08952 | | | 13.67 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2029621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029621 -390.54316 -390.54316 18.92524 68.117512 -49.301611 37.95982 -390.54316 0 2029700 -390.54319 -390.54319 -0.062715341 -0.088773929 -0.0099790432 -0.089393052 -390.54319 0 2029800 -390.54319 -390.54319 -0.0098998147 -0.031961897 -0.019450334 0.021712786 -390.54319 0 2029900 -390.54319 -390.54319 -0.0039807037 -0.0027351404 0.012124414 -0.021331385 -390.54319 0 2030000 -390.54319 -390.54319 -0.044200916 -0.047768737 -0.026633343 -0.058200669 -390.54319 0 2030100 -390.54319 -390.54319 0.00081338493 0.00061651534 0.00089763138 0.00092600806 -390.54319 0 2030200 -390.54319 -390.54319 -2.900018e-07 -1.354606e-05 9.9513914e-07 1.1680915e-05 -390.54319 0 2030226 -390.54319 -390.54319 -5.5863125e-07 -1.089311e-06 -4.7044435e-07 -1.1613838e-07 -390.54319 0 Loop time of 0.673725 on 1 procs for 605 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543162596 -390.543187179 -390.543187179 Force two-norm initial, final = 0.11028 2.0722e-09 Force max component initial, final = 0.0809558 1.29454e-09 Final line search alpha, max atom move = 1 1.29454e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58345 | 0.58345 | 0.58345 | 0.0 | 86.60 Neigh | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.32 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 4.84 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.05472 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2030226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030226 -390.51615 -390.51615 79.37342 100.11177 -26.555372 164.56386 -390.51615 0 2030300 -390.51651 -390.51651 3.997387 4.1475569 3.9511651 3.8934392 -390.51651 0 2030400 -390.51653 -390.51653 -1.3502174 -1.4155169 0.1005826 -2.735718 -390.51653 0 2030500 -390.51653 -390.51653 0.094315111 -0.39516782 0.21340163 0.46471152 -390.51653 0 2030600 -390.51653 -390.51653 -1.2203173 -0.96311465 -1.682065 -1.0157721 -390.51653 0 2030700 -390.51653 -390.51653 -0.0026411294 -0.0035233896 0.014308944 -0.018708943 -390.51653 0 2030781 -390.51653 -390.51653 0.0036968136 0.0035123152 0.003657499 0.0039206266 -390.51653 0 Loop time of 0.658607 on 1 procs for 555 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516149027 -390.516526072 -390.516526072 Force two-norm initial, final = 0.237224 8.56287e-06 Force max component initial, final = 0.195586 4.65946e-06 Final line search alpha, max atom move = 1 4.65946e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57454 | 0.57454 | 0.57454 | 0.0 | 87.24 Neigh | 0.018382 | 0.018382 | 0.018382 | 0.0 | 2.79 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 2.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.04896 | | | 7.43 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 38 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 : 2030781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030781 -390.46726 -390.46726 160.05575 126.99599 6.6133825 346.55788 -390.46726 0 2030800 -390.46882 -390.46882 -32.69328 -45.832421 -47.717093 -4.5303255 -390.46882 0 2030900 -390.46911 -390.46911 -0.38038377 0.87592187 -1.4431306 -0.57394261 -390.46911 0 2031000 -390.46912 -390.46912 -1.3897881 -2.1781897 -0.86314025 -1.1280344 -390.46912 0 2031100 -390.46912 -390.46912 0.16248446 0.12269826 0.21439258 0.15036256 -390.46912 0 2031200 -390.46912 -390.46912 0.014877525 0.017656345 0.01126481 0.015711421 -390.46912 0 2031300 -390.46912 -390.46912 -0.0054484185 -0.011762059 -0.0035466291 -0.0010365678 -390.46912 0 2031367 -390.46912 -390.46912 -0.0033464724 -0.0048517055 -0.0028383169 -0.0023493947 -390.46912 0 Loop time of 0.749375 on 1 procs for 586 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467257085 -390.469122962 -390.469122962 Force two-norm initial, final = 0.454245 7.2796e-06 Force max component initial, final = 0.411942 5.76896e-06 Final line search alpha, max atom move = 1 5.76896e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61878 | 0.61878 | 0.61878 | 0.0 | 82.57 Neigh | 0.039903 | 0.039903 | 0.039903 | 0.0 | 5.32 Comm | 0.018871 | 0.018871 | 0.018871 | 0.0 | 2.52 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.09 Other | | 0.07099 | | | 9.47 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 82 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 : 2031367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031367 -390.40388 -390.40388 235.04301 104.01108 51.238427 549.87952 -390.40388 0 2031400 -390.40902 -390.40902 -23.489042 -21.807295 -29.827653 -18.832179 -390.40902 0 2031500 -390.40993 -390.40993 -4.1456184 -3.7931429 -8.406277 -0.23743513 -390.40993 0 2031600 -390.40994 -390.40994 1.05052 1.4173524 -0.47828321 2.2124908 -390.40994 0 2031700 -390.40994 -390.40994 0.56385636 0.21027995 0.17644622 1.3048429 -390.40994 0 2031800 -390.40994 -390.40994 -0.09144884 -0.10967106 -0.078916815 -0.085758648 -390.40994 0 2031900 -390.40994 -390.40994 -0.025022292 -0.033473503 -0.021649361 -0.019944012 -390.40994 0 2032000 -390.40994 -390.40994 -0.00017961131 -0.00015979801 -0.00024788041 -0.0001311555 -390.40994 0 2032100 -390.40994 -390.40994 1.0371931e-07 -1.1771899e-05 -1.4422941e-05 2.6505998e-05 -390.40994 0 2032200 -390.40994 -390.40994 5.040127e-08 6.9042565e-08 4.0161418e-08 4.1999828e-08 -390.40994 0 2032300 -390.40994 -390.40994 -3.6456939e-09 -3.2296524e-09 8.4913183e-09 -1.6198748e-08 -390.40994 0 2032400 -390.40994 -390.40994 2.3782337e-09 2.6883826e-09 3.7890574e-09 6.5726108e-10 -390.40994 0 2032427 -390.40994 -390.40994 1.0963695e-10 -6.9291137e-10 -1.2932887e-09 2.3151109e-09 -390.40994 0 Loop time of 1.209 on 1 procs for 1060 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40387797 -390.409942517 -390.409942517 Force two-norm initial, final = 0.695555 3.35155e-12 Force max component initial, final = 0.653821 2.75228e-12 Final line search alpha, max atom move = 1 2.75228e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 83.83 Neigh | 0.055593 | 0.055593 | 0.055593 | 0.0 | 4.60 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 2.55 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.10 Other | | 0.1076 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 123 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032427 -390.34936 -390.34936 332.0473 125.17429 124.76591 746.20169 -390.34936 0 2032500 -390.36597 -390.36597 69.117851 -96.537943 175.06516 128.82634 -390.36597 0 2032600 -390.36732 -390.36732 -5.7652245 -13.380434 1.6122102 -5.5274493 -390.36732 0 2032700 -390.36736 -390.36736 -2.5590068 -3.5388704 -2.6775503 -1.4605996 -390.36736 0 2032800 -390.36736 -390.36736 0.8476012 2.7088196 -0.56264296 0.39662699 -390.36736 0 2032900 -390.36736 -390.36736 0.54265145 0.92863877 0.19395532 0.50536026 -390.36736 0 2033000 -390.36736 -390.36736 0.20205061 0.23025366 0.19033252 0.18556565 -390.36736 0 2033100 -390.36736 -390.36736 0.53149625 -0.036880965 1.0108921 0.62047761 -390.36736 0 2033200 -390.36736 -390.36736 -0.61033156 -0.74830764 -0.33666554 -0.74602149 -390.36736 0 2033300 -390.36736 -390.36736 -0.23343445 -0.1612 -0.20332643 -0.33577691 -390.36736 0 2033400 -390.36736 -390.36736 -0.10512837 -0.095559952 -0.078961801 -0.14086337 -390.36736 0 2033500 -390.36736 -390.36736 -0.015916479 -0.039526836 -0.018223327 0.010000727 -390.36736 0 2033600 -390.36736 -390.36736 -0.011480626 -0.0096865608 -0.021565789 -0.0031895297 -390.36736 0 2033700 -390.36736 -390.36736 -4.9469694e-05 -0.00013234454 6.7328961e-06 -2.279744e-05 -390.36736 0 2033800 -390.36736 -390.36736 -4.6614888e-06 -1.701092e-06 -3.7239404e-06 -8.559434e-06 -390.36736 0 2033875 -390.36736 -390.36736 1.4652191e-08 -2.0206792e-06 1.6086293e-06 4.5600647e-07 -390.36736 0 Loop time of 1.82206 on 1 procs for 1448 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.349357171 -390.367361784 -390.367361784 Force two-norm initial, final = 0.951637 3.3542e-09 Force max component initial, final = 0.887819 2.4083e-09 Final line search alpha, max atom move = 1 2.4083e-09 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5073 | 1.5073 | 1.5073 | 0.0 | 82.73 Neigh | 0.12255 | 0.12255 | 0.12255 | 0.0 | 6.73 Comm | 0.054073 | 0.054073 | 0.054073 | 0.0 | 2.97 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.02 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.09 Other | | 0.1361 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 138 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 : 2033875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033875 -390.33908 -390.33908 172.10375 37.395168 86.939782 391.9763 -390.33908 0 2033900 -390.34266 -390.34266 -17.18334 4.3222923 -37.895568 -17.976743 -390.34266 0 2034000 -390.34309 -390.34309 12.134138 10.09567 2.8762064 23.430536 -390.34309 0 2034100 -390.34312 -390.34312 0.41255927 -0.7891729 0.5710564 1.4557943 -390.34312 0 2034200 -390.34312 -390.34312 0.17843374 0.47266414 -0.50216104 0.56479812 -390.34312 0 2034300 -390.34312 -390.34312 -0.030699676 -0.033586144 -0.026838965 -0.03167392 -390.34312 0 2034400 -390.34312 -390.34312 -0.040932498 0.0085173048 -0.093375278 -0.03793952 -390.34312 0 2034500 -390.34312 -390.34312 -0.029496721 -0.024976596 -0.011481647 -0.052031921 -390.34312 0 2034537 -390.34312 -390.34312 0.033701531 0.030566091 0.0017019718 0.068836531 -390.34312 0 Loop time of 0.800648 on 1 procs for 662 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.339077996 -390.343117408 -390.343117408 Force two-norm initial, final = 0.510319 0.000104145 Force max component initial, final = 0.467026 8.20111e-05 Final line search alpha, max atom move = 1 8.20111e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66082 | 0.66082 | 0.66082 | 0.0 | 82.54 Neigh | 0.03341 | 0.03341 | 0.03341 | 0.0 | 4.17 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 4.40 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.09 Other | | 0.07032 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 77 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 : 2034537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034537 -390.3136 -390.3136 -20.589666 -146.82993 15.658215 69.402714 -390.3136 0 2034600 -390.31419 -390.31419 -12.601427 -14.205531 -17.437423 -6.1613268 -390.31419 0 2034700 -390.3142 -390.3142 0.26569834 0.55690181 0.33037485 -0.090181644 -390.3142 0 2034800 -390.3142 -390.3142 0.0030132025 -0.0048642327 0.0038696579 0.010034182 -390.3142 0 2034900 -390.3142 -390.3142 0.024174253 0.039754562 0.0058190554 0.026949142 -390.3142 0 2035000 -390.3142 -390.3142 0.00020862033 0.00021283947 0.00022696643 0.00018605508 -390.3142 0 2035100 -390.3142 -390.3142 -1.576509e-06 -1.2109116e-05 1.4320339e-06 5.9475551e-06 -390.3142 0 2035200 -390.3142 -390.3142 -2.3028415e-08 -1.5554613e-08 2.6702535e-08 -8.0233166e-08 -390.3142 0 2035300 -390.3142 -390.3142 2.8225049e-08 3.1274968e-08 2.3536914e-08 2.9863265e-08 -390.3142 0 2035387 -390.3142 -390.3142 -7.6230115e-09 -7.1229099e-09 -8.4561745e-09 -7.2899502e-09 -390.3142 0 Loop time of 0.969289 on 1 procs for 850 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31360228 -390.314195212 -390.314195212 Force two-norm initial, final = 0.211507 1.58943e-11 Force max component initial, final = 0.175016 1.00786e-11 Final line search alpha, max atom move = 1 1.00786e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85283 | 0.85283 | 0.85283 | 0.0 | 87.98 Neigh | 0.017948 | 0.017948 | 0.017948 | 0.0 | 1.85 Comm | 0.023322 | 0.023322 | 0.023322 | 0.0 | 2.41 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.07413 | | | 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 40 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 : 2035387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035387 -390.27542 -390.27542 -29.221184 -143.80187 -0.74626053 56.884581 -390.27542 0 2035400 -390.27598 -390.27598 -7.3544718 -5.72024 -9.2791891 -7.0639862 -390.27598 0 2035500 -390.27601 -390.27601 0.6512226 0.75086556 0.58893941 0.61386284 -390.27601 0 2035600 -390.27601 -390.27601 1.7196668 2.1753901 1.5969227 1.3866875 -390.27601 0 2035700 -390.27601 -390.27601 -0.022925397 0.091074185 -0.13376038 -0.026089993 -390.27601 0 2035800 -390.27601 -390.27601 -0.00025002131 -0.00086725145 1.753745e-05 9.9650078e-05 -390.27601 0 2035854 -390.27601 -390.27601 -3.1272009e-05 -4.3622108e-05 -8.3452187e-06 -4.1848702e-05 -390.27601 0 Loop time of 0.587392 on 1 procs for 467 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.275416849 -390.276007176 -390.276007176 Force two-norm initial, final = 0.203559 4.19155e-07 Force max component initial, final = 0.17141 9.27914e-08 Final line search alpha, max atom move = 1 9.27914e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51119 | 0.51119 | 0.51119 | 0.0 | 87.03 Neigh | 0.0084863 | 0.0084863 | 0.0084863 | 0.0 | 1.44 Comm | 0.01303 | 0.01303 | 0.01303 | 0.0 | 2.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.08 Other | | 0.0541 | | | 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: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 2035854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035854 -390.22796 -390.22796 66.852686 -5.6078115 9.2642958 196.90157 -390.22796 0 2035900 -390.22938 -390.22938 0.078297024 -1.6027143 -9.821212 11.658817 -390.22938 0 2036000 -390.22941 -390.22941 -1.7312253 3.3540224 -6.3884006 -2.1592976 -390.22941 0 2036100 -390.22942 -390.22942 -0.022516507 -0.033035335 -0.025879067 -0.0086351199 -390.22942 0 2036200 -390.22942 -390.22942 0.14155907 0.16878034 0.060995195 0.19490166 -390.22942 0 2036300 -390.22942 -390.22942 -8.2474259e-06 5.5229667e-05 -0.00027816843 0.00019819649 -390.22942 0 2036400 -390.22942 -390.22942 1.1125122e-07 -2.2341168e-06 9.3443882e-07 1.6334317e-06 -390.22942 0 2036500 -390.22942 -390.22942 1.6027055e-09 -3.2478385e-09 3.0762753e-09 4.9796796e-09 -390.22942 0 2036600 -390.22942 -390.22942 -3.0684485e-08 -4.9001726e-08 -1.6344924e-08 -2.6706804e-08 -390.22942 0 2036612 -390.22942 -390.22942 -2.1819229e-09 -1.792895e-09 -2.1061205e-09 -2.6467531e-09 -390.22942 0 Loop time of 0.89232 on 1 procs for 758 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.227957986 -390.229416665 -390.229416665 Force two-norm initial, final = 0.26775 5.07746e-12 Force max component initial, final = 0.234704 3.15487e-12 Final line search alpha, max atom move = 1 3.15487e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75265 | 0.75265 | 0.75265 | 0.0 | 84.35 Neigh | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.84 Comm | 0.033903 | 0.033903 | 0.033903 | 0.0 | 3.80 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.09 Other | | 0.07941 | | | 8.90 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 54 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 : 2036612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036612 -390.17527 -390.17527 171.05853 105.70477 36.353206 371.11763 -390.17527 0 2036700 -390.17842 -390.17842 -2.1961947 1.6667566 -9.3790896 1.1237487 -390.17842 0 2036800 -390.17845 -390.17845 1.3790125 1.8346533 0.62028095 1.6821031 -390.17845 0 2036900 -390.17845 -390.17845 0.36914445 -0.42728087 1.0744961 0.46021807 -390.17845 0 2037000 -390.17845 -390.17845 0.03522351 0.079048095 -0.008135324 0.03475776 -390.17845 0 2037100 -390.17845 -390.17845 0.015692242 0.042250312 0.02451988 -0.019693465 -390.17845 0 2037200 -390.17845 -390.17845 0.013290268 0.0078207483 0.010586492 0.021463565 -390.17845 0 2037300 -390.17845 -390.17845 0.0048588505 0.0035773992 0.0080570109 0.0029421415 -390.17845 0 2037400 -390.17845 -390.17845 -2.9641446e-06 0.0001650514 -0.00014266204 -3.1281791e-05 -390.17845 0 2037483 -390.17845 -390.17845 2.3310059e-06 1.4705615e-06 2.6792876e-06 2.8431685e-06 -390.17845 0 Loop time of 1.12617 on 1 procs for 871 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.175268862 -390.178453097 -390.178453097 Force two-norm initial, final = 0.494018 5.00511e-09 Force max component initial, final = 0.442433 3.38974e-09 Final line search alpha, max atom move = 1 3.38974e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91416 | 0.91416 | 0.91416 | 0.0 | 81.17 Neigh | 0.031991 | 0.031991 | 0.031991 | 0.0 | 2.84 Comm | 0.057609 | 0.057609 | 0.057609 | 0.0 | 5.12 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.08 Other | | 0.1213 | | | 10.77 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 73 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 : 2037483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037483 -390.12478 -390.12478 261.63429 185.06106 66.270843 533.57096 -390.12478 0 2037500 -390.12952 -390.12952 96.214634 -138.03394 160.09738 266.58047 -390.12952 0 2037600 -390.1304 -390.1304 13.323732 -1.5079275 31.495802 9.9833215 -390.1304 0 2037700 -390.13043 -390.13043 -0.57776071 -0.77251347 0.18779839 -1.148567 -390.13043 0 2037800 -390.13043 -390.13043 -0.4779936 -0.38475034 -0.085447486 -0.96378296 -390.13043 0 2037900 -390.13043 -390.13043 -0.38135435 -0.54971702 0.07978972 -0.67413575 -390.13043 0 2038000 -390.13043 -390.13043 -0.078755024 -0.10432895 -0.18508381 0.053147692 -390.13043 0 2038100 -390.13043 -390.13043 -0.18937929 -0.15773403 -0.1397974 -0.27060644 -390.13043 0 2038200 -390.13043 -390.13043 -0.11594674 -0.12420939 -0.1145647 -0.10906614 -390.13043 0 2038300 -390.13043 -390.13043 -0.0087996439 -0.030999551 0.0038788918 0.00072172707 -390.13043 0 2038400 -390.13043 -390.13043 -0.00010941881 -0.00014213509 -5.7765358e-05 -0.00012835599 -390.13043 0 2038468 -390.13043 -390.13043 -2.5433279e-05 -0.00012451094 8.9892538e-05 -4.168143e-05 -390.13043 0 Loop time of 1.0861 on 1 procs for 985 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.124780773 -390.130434852 -390.130434852 Force two-norm initial, final = 0.710092 1.94482e-07 Force max component initial, final = 0.636313 1.48559e-07 Final line search alpha, max atom move = 1 1.48559e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94042 | 0.94042 | 0.94042 | 0.0 | 86.59 Neigh | 0.032813 | 0.032813 | 0.032813 | 0.0 | 3.02 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 2.55 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.10 Other | | 0.08386 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 70 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 : 2038468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038468 -390.08668 -390.08668 326.01328 246.3047 82.865419 648.86971 -390.08668 0 2038500 -390.09379 -390.09379 64.578088 93.961063 146.18259 -46.409393 -390.09379 0 2038600 -390.09473 -390.09473 17.431116 29.048445 5.4346708 17.810234 -390.09473 0 2038700 -390.09478 -390.09478 0.1459255 -1.561747 4.711226 -2.7117025 -390.09478 0 2038800 -390.09478 -390.09478 -0.20725976 -0.33820623 -0.21352188 -0.070051181 -390.09478 0 2038900 -390.09478 -390.09478 0.0056119935 0.034380886 -0.014293193 -0.0032517128 -390.09478 0 2039000 -390.09478 -390.09478 0.0001134636 0.0001221371 -0.00036293738 0.00058119107 -390.09478 0 2039100 -390.09478 -390.09478 3.0966332e-05 0.0002821059 -0.00013834753 -5.085937e-05 -390.09478 0 2039200 -390.09478 -390.09478 1.2119462e-07 -1.5460757e-06 1.2640416e-06 6.4561795e-07 -390.09478 0 2039300 -390.09478 -390.09478 -2.1911607e-08 -8.1326822e-09 -4.8394145e-08 -9.2079947e-09 -390.09478 0 2039364 -390.09478 -390.09478 2.645128e-09 -5.5909687e-11 2.3542617e-09 5.6370319e-09 -390.09478 0 Loop time of 1.3853 on 1 procs for 896 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.086684848 -390.094779052 -390.094779052 Force two-norm initial, final = 0.86341 1.15023e-11 Force max component initial, final = 0.774238 6.7273e-12 Final line search alpha, max atom move = 1 6.7273e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 77.01 Neigh | 0.1613 | 0.1613 | 0.1613 | 0.0 | 11.64 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 3.28 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.07 Other | | 0.1106 | | | 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: 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 = 100 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 : 2039364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039364 -390.0693 -390.0693 339.21681 279.39667 72.246924 666.00684 -390.0693 0 2039400 -390.07641 -390.07641 -176.7469 -106.87762 -136.07049 -287.29258 -390.07641 0 2039500 -390.07744 -390.07744 17.16458 25.154818 3.5725337 22.766389 -390.07744 0 2039600 -390.07745 -390.07745 -0.35548767 1.0899779 -0.91188015 -1.2445608 -390.07745 0 2039700 -390.07745 -390.07745 -1.4077777 -0.88817338 -2.1270835 -1.2080763 -390.07745 0 2039800 -390.07745 -390.07745 -0.0086307947 0.57316862 -0.54040881 -0.058652204 -390.07745 0 2039900 -390.07745 -390.07745 0.085994157 0.097087564 0.055169908 0.105725 -390.07745 0 2039977 -390.07745 -390.07745 -0.0016911282 -0.001895524 -0.00042125946 -0.0027566013 -390.07745 0 Loop time of 0.773099 on 1 procs for 613 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069304278 -390.077454748 -390.077454748 Force two-norm initial, final = 0.89038 4.03421e-06 Force max component initial, final = 0.795299 3.29225e-06 Final line search alpha, max atom move = 1 3.29225e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62105 | 0.62105 | 0.62105 | 0.0 | 80.33 Neigh | 0.058325 | 0.058325 | 0.058325 | 0.0 | 7.54 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 2.26 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.07549 | | | 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: 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 = 80 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 : 2039977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039977 -390.06956 -390.06956 258.21476 231.37269 32.15675 511.11483 -390.06956 0 2040000 -390.07331 -390.07331 48.334655 76.842321 -15.718829 83.880474 -390.07331 0 2040100 -390.07405 -390.07405 -59.511737 -69.14381 -46.038638 -63.352764 -390.07405 0 2040200 -390.07409 -390.07409 -1.3394209 -4.2462544 4.5985814 -4.3705897 -390.07409 0 2040300 -390.07409 -390.07409 0.12390643 0.2324357 0.35182358 -0.21253999 -390.07409 0 2040400 -390.07409 -390.07409 0.23332388 0.15679329 0.42383554 0.11934281 -390.07409 0 2040500 -390.07409 -390.07409 -0.00052097906 -0.0023545394 -7.6600425e-05 0.00086820265 -390.07409 0 2040569 -390.07409 -390.07409 -0.017212741 -0.0036325051 -0.015427501 -0.032578218 -390.07409 0 Loop time of 0.878611 on 1 procs for 592 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069563967 -390.074091217 -390.074091217 Force two-norm initial, final = 0.688488 4.35065e-05 Force max component initial, final = 0.610844 3.89384e-05 Final line search alpha, max atom move = 1 3.89384e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74419 | 0.74419 | 0.74419 | 0.0 | 84.70 Neigh | 0.071723 | 0.071723 | 0.071723 | 0.0 | 8.16 Comm | 0.016424 | 0.016424 | 0.016424 | 0.0 | 1.87 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.07 Other | | 0.04555 | | | 5.18 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: 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 = 82 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 : 2040569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040569 -390.07436 -390.07436 149.60548 148.8854 -10.958351 310.88939 -390.07436 0 2040600 -390.07582 -390.07582 -47.681154 -79.718084 -61.378547 -1.9468315 -390.07582 0 2040700 -390.07597 -390.07597 1.2011434 7.2214951 3.5585791 -7.176644 -390.07597 0 2040800 -390.07597 -390.07597 -0.073462598 -0.24472976 -0.30308463 0.32742659 -390.07597 0 2040900 -390.07597 -390.07597 -0.019984865 0.0047884434 -0.050100095 -0.014642943 -390.07597 0 2041000 -390.07597 -390.07597 0.023348361 0.016999319 0.040059782 0.012985981 -390.07597 0 2041100 -390.07597 -390.07597 0.0052748798 0.0055537086 0.015257088 -0.004986157 -390.07597 0 2041200 -390.07597 -390.07597 0.0088513 0.0030297649 0.030104517 -0.0065803822 -390.07597 0 2041300 -390.07597 -390.07597 0.00040551874 -0.0048637414 0.0037026301 0.0023776675 -390.07597 0 2041400 -390.07597 -390.07597 -6.8650906e-07 -9.5155593e-07 4.4427444e-06 -5.5507157e-06 -390.07597 0 2041500 -390.07597 -390.07597 6.4741456e-08 1.1932962e-07 5.7638494e-08 1.7256254e-08 -390.07597 0 2041600 -390.07597 -390.07597 2.2712581e-10 2.1659619e-09 -2.9895114e-10 -1.1856333e-09 -390.07597 0 2041700 -390.07597 -390.07597 -2.2077482e-09 -1.6930104e-09 -4.2041829e-09 -7.2605144e-10 -390.07597 0 2041800 -390.07597 -390.07597 2.3280781e-10 -4.8311222e-10 1.5364811e-09 -3.5494548e-10 -390.07597 0 2041900 -390.07597 -390.07597 -2.5384147e-11 -2.1477882e-10 -7.5123534e-10 8.8986172e-10 -390.07597 0 2041940 -390.07597 -390.07597 1.1758883e-09 1.8331707e-09 9.8662672e-10 7.078674e-10 -390.07597 0 Loop time of 1.4802 on 1 procs for 1371 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074364707 -390.075972037 -390.075972037 Force two-norm initial, final = 0.422598 2.73313e-12 Force max component initial, final = 0.371769 2.19254e-12 Final line search alpha, max atom move = 1 2.19254e-12 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.31 | 1.31 | 1.31 | 0.0 | 88.50 Neigh | 0.024952 | 0.024952 | 0.024952 | 0.0 | 1.69 Comm | 0.035365 | 0.035365 | 0.035365 | 0.0 | 2.39 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.10 Other | | 0.1081 | | | 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: 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 = 54 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 : 2041940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041940 -390.07751 -390.07751 60.265467 83.569702 -39.256772 136.48347 -390.07751 0 2042000 -390.07781 -390.07781 -0.80504817 0.33713851 -1.8143002 -0.93798286 -390.07781 0 2042100 -390.07782 -390.07782 -0.73755407 -1.0672471 -0.42871942 -0.71669569 -390.07782 0 2042200 -390.07782 -390.07782 -0.37197346 -0.24967817 -0.58987057 -0.27637164 -390.07782 0 2042300 -390.07782 -390.07782 -0.099432494 -0.37005185 0.0081078733 0.063646499 -390.07782 0 2042400 -390.07782 -390.07782 -0.010050804 0.0037608254 -0.018093017 -0.015820221 -390.07782 0 2042500 -390.07782 -390.07782 -0.012623401 -0.0027401358 -0.025824808 -0.0093052583 -390.07782 0 2042600 -390.07782 -390.07782 -0.0020632179 -0.010132834 0.0031069364 0.00083624357 -390.07782 0 2042700 -390.07782 -390.07782 -6.5214585e-06 4.1364406e-05 -0.00018286411 0.00012193533 -390.07782 0 2042757 -390.07782 -390.07782 1.6498803e-07 3.6853166e-08 -1.4664874e-07 6.0475965e-07 -390.07782 0 Loop time of 0.906761 on 1 procs for 817 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077511831 -390.077816004 -390.077816004 Force two-norm initial, final = 0.201156 8.60461e-09 Force max component initial, final = 0.163263 2.21508e-09 Final line search alpha, max atom move = 1 2.21508e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79674 | 0.79674 | 0.79674 | 0.0 | 87.87 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 1.44 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 2.23 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.09 Other | | 0.07571 | | | 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: 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 = 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 : 2042757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042757 -390.07755 -390.07755 -6.3826419 47.469734 -51.51355 -15.104109 -390.07755 0 2042800 -390.07756 -390.07756 -0.20498695 -0.27683065 -0.12046886 -0.21766135 -390.07756 0 2042900 -390.07756 -390.07756 -0.0059528758 0.013031883 -0.02776999 -0.0031205204 -390.07756 0 2043000 -390.07756 -390.07756 -0.00016642734 -0.00086212209 0.00029188204 7.0958021e-05 -390.07756 0 2043088 -390.07756 -390.07756 -0.0001592795 -7.0535468e-05 0.00018876191 -0.00059606495 -390.07756 0 Loop time of 0.283193 on 1 procs for 331 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077553961 -390.07756251 -390.07756251 Force two-norm initial, final = 0.0858565 7.74626e-07 Force max component initial, final = 0.061629 7.13111e-07 Final line search alpha, max atom move = 1 7.13111e-07 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25146 | 0.25146 | 0.25146 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078943 | 0.0078943 | 0.0078943 | 0.0 | 2.79 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.11 Other | | 0.02346 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043088 -390.07493 -390.07493 -77.127921 1.9585981 -64.62574 -168.71662 -390.07493 0 2043100 -390.07528 -390.07528 45.770066 69.548144 53.06268 14.699374 -390.07528 0 2043200 -390.0754 -390.0754 -2.3152717 -3.4843559 -1.3199303 -2.141529 -390.0754 0 2043300 -390.07541 -390.07541 -0.33998475 0.068865616 -1.2913862 0.20256634 -390.07541 0 2043400 -390.07541 -390.07541 -0.0048923938 -0.082761996 0.089682504 -0.021597689 -390.07541 0 2043500 -390.07541 -390.07541 -0.0034367019 0.026495703 -0.01388992 -0.022915889 -390.07541 0 2043600 -390.07541 -390.07541 0.00016056258 0.0002228185 -0.00019205527 0.00045092453 -390.07541 0 2043700 -390.07541 -390.07541 -2.2803371e-06 1.4715433e-05 -2.152698e-05 -2.9464453e-08 -390.07541 0 2043800 -390.07541 -390.07541 -2.1376389e-08 -2.7510667e-08 -2.7598549e-08 -9.0199522e-09 -390.07541 0 2043900 -390.07541 -390.07541 -1.4788814e-08 -2.7594214e-08 -2.6956198e-08 1.0183969e-08 -390.07541 0 2043959 -390.07541 -390.07541 -5.4078299e-09 -5.460457e-09 -5.3550029e-09 -5.4080296e-09 -390.07541 0 Loop time of 0.832845 on 1 procs for 871 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074930848 -390.075406843 -390.075406843 Force two-norm initial, final = 0.221532 1.31728e-11 Force max component initial, final = 0.201844 6.53112e-12 Final line search alpha, max atom move = 1 6.53112e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72084 | 0.72084 | 0.72084 | 0.0 | 86.55 Neigh | 0.01826 | 0.01826 | 0.01826 | 0.0 | 2.19 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 2.69 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.11 Other | | 0.0703 | | | 8.44 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 38 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 : 2043959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043959 -390.07205 -390.07205 -171.87864 -79.70328 -91.660207 -344.27242 -390.07205 0 2044000 -390.07399 -390.07399 -2.3970459 2.8780239 -0.46138082 -9.6077806 -390.07399 0 2044100 -390.07414 -390.07414 1.5473879 0.37114293 2.125737 2.1452837 -390.07414 0 2044200 -390.07414 -390.07414 -0.73854334 -1.8888709 0.52747315 -0.85423231 -390.07414 0 2044300 -390.07414 -390.07414 0.38690766 0.26986835 0.42137669 0.46947794 -390.07414 0 2044400 -390.07414 -390.07414 0.01666523 0.20686994 0.11642813 -0.27330238 -390.07414 0 2044500 -390.07414 -390.07414 -0.0012404054 -0.0047958303 -0.0028149219 0.0038895361 -390.07414 0 2044600 -390.07414 -390.07414 -0.00028282124 -0.00031437087 -0.00030795044 -0.0002261424 -390.07414 0 2044700 -390.07414 -390.07414 1.1804592e-06 1.3926807e-06 2.1227476e-06 2.5949433e-08 -390.07414 0 2044735 -390.07414 -390.07414 3.9855358e-07 1.0200994e-06 -2.9784297e-07 4.7340432e-07 -390.07414 0 Loop time of 0.843605 on 1 procs for 776 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.072049988 -390.074141617 -390.074141617 Force two-norm initial, final = 0.447279 1.40332e-09 Force max component initial, final = 0.411798 1.2197e-09 Final line search alpha, max atom move = 1 1.2197e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72965 | 0.72965 | 0.72965 | 0.0 | 86.49 Neigh | 0.033 | 0.033 | 0.033 | 0.0 | 3.91 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.45 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.09 Other | | 0.05936 | | | 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: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 82 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 : 2044735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044735 -390.07524 -390.07524 -280.62833 -171.31931 -128.58119 -541.9845 -390.07524 0 2044800 -390.08051 -390.08051 -6.9224093 0.73565302 -15.013134 -6.489747 -390.08051 0 2044900 -390.08074 -390.08074 -4.0555002 -1.30388 -3.493681 -7.3689398 -390.08074 0 2045000 -390.08074 -390.08074 2.0010519 0.31264304 4.0907164 1.5997961 -390.08074 0 2045100 -390.08074 -390.08074 0.45911514 0.61444086 0.48054651 0.28235806 -390.08074 0 2045200 -390.08075 -390.08075 0.0014969721 0.0089734893 -0.10320528 0.098722709 -390.08075 0 2045300 -390.08075 -390.08075 0.091969397 -0.021449755 0.22033551 0.077022434 -390.08075 0 2045400 -390.08075 -390.08075 0.019037988 0.081642058 -0.054748263 0.030220169 -390.08075 0 2045500 -390.08075 -390.08075 0.0091694935 -0.017178511 0.058190957 -0.013503965 -390.08075 0 2045535 -390.08075 -390.08075 -0.0051630935 -0.02139713 -0.0073947629 0.013302613 -390.08075 0 Loop time of 0.750555 on 1 procs for 800 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075235417 -390.080745058 -390.080745058 Force two-norm initial, final = 0.712649 3.4558e-05 Force max component initial, final = 0.648028 2.55677e-05 Final line search alpha, max atom move = 1 2.55677e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63846 | 0.63846 | 0.63846 | 0.0 | 85.06 Neigh | 0.031546 | 0.031546 | 0.031546 | 0.0 | 4.20 Comm | 0.021721 | 0.021721 | 0.021721 | 0.0 | 2.89 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.10 Other | | 0.0579 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 80 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 : 2045535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045535 -390.096 -390.096 -385.32574 -248.6428 -166.84961 -740.48481 -390.096 0 2045600 -390.10555 -390.10555 -50.996589 -76.600548 -20.989974 -55.399246 -390.10555 0 2045700 -390.10594 -390.10594 -2.0367261 -2.0790585 -2.4155316 -1.6155883 -390.10594 0 2045800 -390.10594 -390.10594 -1.4280341 -1.4079223 -0.85904315 -2.0171367 -390.10594 0 2045900 -390.10594 -390.10594 0.60549487 0.56943204 0.55996505 0.68708752 -390.10594 0 2046000 -390.10594 -390.10594 -0.0070685834 -0.0051775107 0.0012495674 -0.017277807 -390.10594 0 2046100 -390.10594 -390.10594 -0.0010979087 -0.00311705 0.0038475957 -0.0040242718 -390.10594 0 2046200 -390.10594 -390.10594 -0.00040614446 -0.0026201953 9.9723953e-05 0.001302038 -390.10594 0 2046300 -390.10594 -390.10594 -1.2635533e-06 -2.4047498e-06 1.2351612e-06 -2.6210713e-06 -390.10594 0 2046374 -390.10594 -390.10594 -3.4001588e-08 -3.5048732e-08 -2.9158508e-08 -3.7797526e-08 -390.10594 0 Loop time of 0.935682 on 1 procs for 839 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.095998864 -390.105941876 -390.105941876 Force two-norm initial, final = 0.975329 7.37853e-11 Force max component initial, final = 0.88474 4.51536e-11 Final line search alpha, max atom move = 1 4.51536e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78349 | 0.78349 | 0.78349 | 0.0 | 83.73 Neigh | 0.06585 | 0.06585 | 0.06585 | 0.0 | 7.04 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 2.47 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.06224 | | | 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: 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 = 88 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 : 2046374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046374 -390.14442 -390.14442 -425.79916 -272.77761 -173.15171 -831.46816 -390.14442 0 2046400 -390.1534 -390.1534 94.276391 136.68592 -12.555896 158.69915 -390.1534 0 2046500 -390.15481 -390.15481 -44.066752 -68.194802 -39.61083 -24.394625 -390.15481 0 2046600 -390.15484 -390.15484 2.0962089 1.3137112 1.196302 3.7786135 -390.15484 0 2046700 -390.15484 -390.15484 0.5811689 0.36752695 0.73667763 0.63930212 -390.15484 0 2046800 -390.15484 -390.15484 1.1042386 1.8970467 1.1042393 0.31142976 -390.15484 0 2046900 -390.15485 -390.15485 0.45037211 0.64820758 0.35937917 0.3435296 -390.15485 0 2047000 -390.15485 -390.15485 0.13403589 0.015558888 0.18562043 0.20092836 -390.15485 0 2047100 -390.15485 -390.15485 0.0094235949 -0.24623474 0.11363511 0.16087042 -390.15485 0 2047200 -390.15485 -390.15485 0.023644577 0.014219522 0.071546674 -0.014832466 -390.15485 0 2047300 -390.15485 -390.15485 -0.0035444995 -0.0073180932 0.0030500626 -0.006365468 -390.15485 0 2047400 -390.15485 -390.15485 -0.0015705304 0.0053506162 -0.0044320163 -0.0056301909 -390.15485 0 2047500 -390.15485 -390.15485 -0.00010293774 -0.00010355574 -0.00016274608 -4.2511405e-05 -390.15485 0 2047600 -390.15485 -390.15485 -3.1935454e-09 -2.3687563e-08 -6.5123277e-09 2.0619255e-08 -390.15485 0 2047653 -390.15485 -390.15485 2.806363e-09 3.8643411e-09 5.0975761e-09 -5.4282818e-10 -390.15485 0 Loop time of 1.26606 on 1 procs for 1279 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.144421936 -390.154845682 -390.154845682 Force two-norm initial, final = 1.08954 1.06991e-11 Force max component initial, final = 0.992501 6.07968e-12 Final line search alpha, max atom move = 1 6.07968e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0751 | 1.0751 | 1.0751 | 0.0 | 84.92 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 2.44 Comm | 0.06031 | 0.06031 | 0.06031 | 0.0 | 4.76 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.10 Other | | 0.0983 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 71 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 : 2047653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047653 -390.21298 -390.21298 -373.80163 -233.06402 -131.56062 -756.78025 -390.21298 0 2047700 -390.21982 -390.21982 3.1219148 -8.1263202 8.4778226 9.014242 -390.21982 0 2047800 -390.22018 -390.22018 -4.6662918 -8.2857614 -0.021209461 -5.6919044 -390.22018 0 2047900 -390.22018 -390.22018 -1.3134166 -2.0361852 -2.7505928 0.84652824 -390.22018 0 2048000 -390.22018 -390.22018 -1.5957541 0.16117677 -2.6401869 -2.3082522 -390.22018 0 2048100 -390.22019 -390.22019 -0.057352477 -0.040884676 -0.099541173 -0.031631581 -390.22019 0 2048200 -390.22019 -390.22019 0.064718515 0.081343968 0.038653137 0.074158439 -390.22019 0 2048215 -390.22019 -390.22019 -0.00075312925 0.0015528892 -0.0083282878 0.0045160108 -390.22019 0 Loop time of 0.688648 on 1 procs for 562 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.212975937 -390.220186262 -390.220186262 Force two-norm initial, final = 0.982653 1.32957e-05 Force max component initial, final = 0.902561 9.92644e-06 Final line search alpha, max atom move = 1 9.92644e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56645 | 0.56645 | 0.56645 | 0.0 | 82.26 Neigh | 0.027127 | 0.027127 | 0.027127 | 0.0 | 3.94 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 2.11 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.08 Other | | 0.07994 | | | 11.61 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: 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 = 68 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 : 2048215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048215 -390.2865 -390.2865 -278.32313 -157.30815 -74.6932 -602.96804 -390.2865 0 2048300 -390.29061 -390.29061 -25.59487 -29.404579 -16.554299 -30.825732 -390.29061 0 2048400 -390.29066 -390.29066 -0.72054743 -0.70719218 -2.1956204 0.74117034 -390.29066 0 2048500 -390.29066 -390.29066 -0.40018856 -0.0042130859 -0.090005039 -1.1063476 -390.29066 0 2048600 -390.29066 -390.29066 0.36862861 0.68016503 0.048646218 0.37707457 -390.29066 0 2048700 -390.29066 -390.29066 -0.013754212 -0.0091174207 -0.010987855 -0.021157361 -390.29066 0 2048800 -390.29066 -390.29066 0.001729616 0.01890221 0.00020358407 -0.013916946 -390.29066 0 2048871 -390.29066 -390.29066 -0.0010010631 -0.0013360446 -0.0011902782 -0.00047686655 -390.29066 0 Loop time of 0.78458 on 1 procs for 656 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.286499433 -390.290659689 -390.290659689 Force two-norm initial, final = 0.770739 3.1844e-06 Force max component initial, final = 0.718679 1.59187e-06 Final line search alpha, max atom move = 1 1.59187e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63252 | 0.63252 | 0.63252 | 0.0 | 80.62 Neigh | 0.050624 | 0.050624 | 0.050624 | 0.0 | 6.45 Comm | 0.0438 | 0.0438 | 0.0438 | 0.0 | 5.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.09 Other | | 0.05684 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 80 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 : 2048871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048871 -390.35511 -390.35511 -172.30347 -48.267135 -29.280205 -439.36306 -390.35511 0 2048900 -390.35717 -390.35717 -5.4348783 -5.5485477 -6.0630555 -4.6930318 -390.35717 0 2049000 -390.35731 -390.35731 1.1125665 0.18170761 3.4748336 -0.31884172 -390.35731 0 2049100 -390.35732 -390.35732 0.071309734 -0.03704429 0.25699573 -0.0060222417 -390.35732 0 2049200 -390.35732 -390.35732 0.28963404 0.4483 0.062196231 0.35840588 -390.35732 0 2049300 -390.35732 -390.35732 0.22583318 0.076478577 0.27562912 0.32539184 -390.35732 0 2049400 -390.35732 -390.35732 0.021993572 0.019868633 0.02605766 0.020054423 -390.35732 0 2049500 -390.35732 -390.35732 0.0087122792 -0.026809747 0.03520568 0.017740905 -390.35732 0 2049600 -390.35732 -390.35732 -5.7147939e-05 0.0015992466 -0.0014642114 -0.00030647903 -390.35732 0 2049700 -390.35732 -390.35732 -1.4605202e-06 9.5545796e-06 -3.7977647e-05 2.4041507e-05 -390.35732 0 2049800 -390.35732 -390.35732 -5.820882e-08 7.9312513e-08 -4.4705992e-08 -2.0923298e-07 -390.35732 0 2049806 -390.35732 -390.35732 -4.0688203e-07 -6.2391794e-07 -2.9106637e-07 -3.0566178e-07 -390.35732 0 Loop time of 1.1232 on 1 procs for 935 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.355106384 -390.357317913 -390.357317913 Force two-norm initial, final = 0.546403 1.68035e-09 Force max component initial, final = 0.523473 7.43154e-10 Final line search alpha, max atom move = 1 7.43154e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97507 | 0.97507 | 0.97507 | 0.0 | 86.81 Neigh | 0.025867 | 0.025867 | 0.025867 | 0.0 | 2.30 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 2.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.09 Other | | 0.09441 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 2049806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049806 -390.41364 -390.41364 -90.386242 70.977788 -14.357539 -327.77898 -390.41364 0 2049900 -390.41502 -390.41502 1.8400841 2.2668234 4.6539993 -1.4005704 -390.41502 0 2050000 -390.41503 -390.41503 0.13181852 -0.86197588 -0.37194279 1.6293742 -390.41503 0 2050100 -390.41503 -390.41503 0.25085225 0.35257783 0.36090995 0.039068977 -390.41503 0 2050200 -390.41503 -390.41503 -0.27001114 -0.1101995 -0.2750962 -0.42473773 -390.41503 0 2050300 -390.41503 -390.41503 -0.0044062986 -0.016089609 0.0014333466 0.0014373665 -390.41503 0 2050371 -390.41503 -390.41503 0.012826246 0.0041269642 0.018016558 0.016335215 -390.41503 0 Loop time of 0.675796 on 1 procs for 565 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.413635364 -390.415033323 -390.415033323 Force two-norm initial, final = 0.414795 2.97882e-05 Force max component initial, final = 0.39044 2.1458e-05 Final line search alpha, max atom move = 1 2.1458e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57114 | 0.57114 | 0.57114 | 0.0 | 84.51 Neigh | 0.02077 | 0.02077 | 0.02077 | 0.0 | 3.07 Comm | 0.032221 | 0.032221 | 0.032221 | 0.0 | 4.77 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.10 Other | | 0.0509 | | | 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: 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 = 44 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 : 2050371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050371 -390.46304 -390.46304 -135.00482 26.18118 -44.229031 -386.9666 -390.46304 0 2050400 -390.46533 -390.46533 13.828409 20.81157 -16.169299 36.842954 -390.46533 0 2050500 -390.46559 -390.46559 12.958788 15.015408 -5.8475796 29.708535 -390.46559 0 2050600 -390.4656 -390.4656 -0.72301467 -2.5701722 0.67862799 -0.27749979 -390.4656 0 2050700 -390.4656 -390.4656 -0.19023869 -0.2372225 -0.14362854 -0.18986503 -390.4656 0 2050800 -390.4656 -390.4656 -0.13306274 -0.11007556 -0.15390562 -0.13520703 -390.4656 0 2050900 -390.4656 -390.4656 0.0189465 0.021675761 -0.010008893 0.045172632 -390.4656 0 2050925 -390.4656 -390.4656 -0.0029044624 -0.0048088049 -0.0040068451 0.00010226266 -390.4656 0 Loop time of 0.590872 on 1 procs for 554 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 = -390.463035464 -390.46559721 -390.46559721 Force two-norm initial, final = 0.483649 1.27137e-05 Force max component initial, final = 0.460884 5.72505e-06 Final line search alpha, max atom move = 1 5.72505e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48193 | 0.48193 | 0.48193 | 0.0 | 81.56 Neigh | 0.043039 | 0.043039 | 0.043039 | 0.0 | 7.28 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.91 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.11 Other | | 0.048 | | | 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: 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 = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050925 -390.514 -390.514 -307.0845 -134.71841 -129.59739 -656.93768 -390.514 0 2051000 -390.52446 -390.52446 73.712381 72.351892 72.366797 76.418453 -390.52446 0 2051100 -390.52496 -390.52496 2.7723616 5.2200318 -0.97374855 4.0708016 -390.52496 0 2051200 -390.52497 -390.52497 -0.073024753 -0.93064434 -0.10034737 0.81191745 -390.52497 0 2051300 -390.52497 -390.52497 -0.11227292 -0.11013574 -0.13610624 -0.090576773 -390.52497 0 2051400 -390.52497 -390.52497 -0.08069568 -0.070853318 -0.020821028 -0.15041269 -390.52497 0 2051500 -390.52497 -390.52497 -0.092082331 -0.14655734 -0.18386907 0.054179421 -390.52497 0 2051600 -390.52497 -390.52497 0.17307378 0.15203343 0.20928732 0.1579006 -390.52497 0 2051700 -390.52497 -390.52497 -0.049104948 -0.048569615 -0.037584306 -0.061160922 -390.52497 0 2051800 -390.52497 -390.52497 0.22171478 0.25968502 0.19888874 0.20657059 -390.52497 0 2051900 -390.52497 -390.52497 0.00043657228 -0.00017207911 -0.0028915577 0.0043733536 -390.52497 0 2052000 -390.52497 -390.52497 4.1659181e-05 0.00012375739 0.00011621075 -0.00011499059 -390.52497 0 2052100 -390.52497 -390.52497 1.2966683e-06 1.7972117e-07 2.1803285e-06 1.5299553e-06 -390.52497 0 2052200 -390.52497 -390.52497 3.57168e-07 3.7082553e-07 6.1748206e-07 8.319642e-08 -390.52497 0 2052300 -390.52497 -390.52497 -8.9916076e-09 -7.7039484e-09 -4.8891073e-09 -1.4381767e-08 -390.52497 0 2052301 -390.52497 -390.52497 4.6279644e-09 9.367918e-09 -2.7152031e-10 4.7874957e-09 -390.52497 0 Loop time of 1.60924 on 1 procs for 1376 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514002669 -390.524967193 -390.524967193 Force two-norm initial, final = 0.843646 1.91768e-11 Force max component initial, final = 0.782213 1.11439e-11 Final line search alpha, max atom move = 1 1.11439e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 85.01 Neigh | 0.057462 | 0.057462 | 0.057462 | 0.0 | 3.57 Comm | 0.040061 | 0.040061 | 0.040061 | 0.0 | 2.49 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.02 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.10 Other | | 0.1418 | | | 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: 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 = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052301 -390.59326 -390.59326 -378.07479 -178.39675 -162.55178 -793.27583 -390.59326 0 2052400 -390.60503 -390.60503 -7.1196676 -4.8475918 -8.5751657 -7.9362453 -390.60503 0 2052500 -390.6051 -390.6051 -2.4157775 -1.958861 -3.2290389 -2.0594325 -390.6051 0 2052600 -390.6051 -390.6051 -0.26491254 0.19434123 -0.45511361 -0.53396523 -390.6051 0 2052700 -390.6051 -390.6051 0.050423979 -0.021485682 0.032846804 0.13991081 -390.6051 0 2052800 -390.6051 -390.6051 0.028776601 0.021117141 0.042293988 0.022918673 -390.6051 0 2052900 -390.6051 -390.6051 0.0058173163 -0.0052493868 0.026081377 -0.0033800417 -390.6051 0 2052904 -390.6051 -390.6051 0.0046948608 0.0086840816 0.00085562213 0.0045448786 -390.6051 0 Loop time of 0.618471 on 1 procs for 603 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 = -390.593262028 -390.605098807 -390.605098807 Force two-norm initial, final = 1.0215 1.26018e-05 Force max component initial, final = 0.943776 1.03222e-05 Final line search alpha, max atom move = 1 1.03222e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51356 | 0.51356 | 0.51356 | 0.0 | 83.04 Neigh | 0.035425 | 0.035425 | 0.035425 | 0.0 | 5.73 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 2.85 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05112 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 2052904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052904 -390.67703 -390.67703 -278.34975 -148.4277 -94.387204 -592.23434 -390.67703 0 2053000 -390.68147 -390.68147 3.2388719 -9.0169064 -7.7236351 26.457157 -390.68147 0 2053100 -390.68155 -390.68155 1.5503699 1.3627912 -2.57886 5.8671785 -390.68155 0 2053200 -390.68156 -390.68156 -0.3527048 1.1773881 -1.5776003 -0.6579022 -390.68156 0 2053300 -390.68156 -390.68156 -1.7047033 -1.4356868 -3.058893 -0.61953006 -390.68156 0 2053400 -390.68156 -390.68156 -0.034578186 -0.064154507 0.062156969 -0.10173702 -390.68156 0 2053500 -390.68156 -390.68156 -0.01527018 -0.014010865 -0.019773645 -0.012026028 -390.68156 0 2053600 -390.68156 -390.68156 -0.016342433 -0.0063155611 -0.011498849 -0.03121289 -390.68156 0 2053700 -390.68156 -390.68156 -0.00023264742 -0.00036647566 -0.00016342374 -0.00016804288 -390.68156 0 2053800 -390.68156 -390.68156 -2.3128723e-05 4.87499e-05 -5.5468629e-05 -6.266744e-05 -390.68156 0 2053900 -390.68156 -390.68156 -4.9685986e-06 -6.3341914e-06 -4.4261531e-06 -4.1454512e-06 -390.68156 0 2054000 -390.68156 -390.68156 -2.7174162e-07 -2.9184459e-07 -2.3611226e-07 -2.8726802e-07 -390.68156 0 2054100 -390.68156 -390.68156 -4.4429114e-08 -6.6728039e-08 -8.6500568e-09 -5.7909246e-08 -390.68156 0 2054127 -390.68156 -390.68156 2.5792295e-08 2.8157615e-08 2.3246095e-08 2.5973176e-08 -390.68156 0 Loop time of 1.55128 on 1 procs for 1223 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.677032735 -390.681556961 -390.681556961 Force two-norm initial, final = 0.757599 5.39822e-11 Force max component initial, final = 0.704096 3.34588e-11 Final line search alpha, max atom move = 1 3.34588e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 79.25 Neigh | 0.15134 | 0.15134 | 0.15134 | 0.0 | 9.76 Comm | 0.057894 | 0.057894 | 0.057894 | 0.0 | 3.73 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.09 Other | | 0.111 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 265 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054127 -390.73477 -390.73477 -204.01826 -166.18389 -47.279881 -398.59102 -390.73477 0 2054200 -390.73636 -390.73636 7.3406686 3.913433 10.194027 7.914546 -390.73636 0 2054300 -390.7364 -390.7364 -0.1497097 -0.27132231 -0.1697263 -0.0080804794 -390.7364 0 2054400 -390.7364 -390.7364 -0.10047459 0.025950238 -0.019533395 -0.30784062 -390.7364 0 2054500 -390.7364 -390.7364 0.022281286 0.10248893 0.054650662 -0.090295735 -390.7364 0 2054600 -390.7364 -390.7364 0.052002875 0.21847364 -0.17054507 0.10808005 -390.7364 0 2054700 -390.7364 -390.7364 -0.0009970598 -0.017127091 8.2669299e-05 0.014053242 -390.7364 0 2054800 -390.7364 -390.7364 0.00072851856 0.0014157731 -0.0018537383 0.0026235208 -390.7364 0 2054900 -390.7364 -390.7364 -0.002209704 -0.0020303438 -0.0018920137 -0.0027067544 -390.7364 0 2055000 -390.7364 -390.7364 -1.0176859e-05 -1.2562081e-05 -1.6361289e-05 -1.6072067e-06 -390.7364 0 2055100 -390.7364 -390.7364 -4.9715203e-07 5.9850956e-06 -4.613132e-06 -2.8634197e-06 -390.7364 0 2055200 -390.7364 -390.7364 -6.2324153e-09 4.0006416e-08 -1.2662298e-09 -5.7437432e-08 -390.7364 0 2055300 -390.7364 -390.7364 -2.338449e-09 -3.3440777e-09 -4.1615409e-09 4.9027149e-10 -390.7364 0 2055400 -390.7364 -390.7364 2.1218753e-09 1.3579488e-09 4.4745585e-09 5.3311856e-10 -390.7364 0 2055500 -390.7364 -390.7364 -2.5736494e-09 -1.8685956e-09 -4.037852e-09 -1.8145006e-09 -390.7364 0 2055517 -390.7364 -390.7364 -6.0329811e-10 -1.2000953e-11 5.1847088e-10 -2.3163642e-09 -390.7364 0 Loop time of 1.61535 on 1 procs for 1390 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.734767171 -390.736402644 -390.736402644 Force two-norm initial, final = 0.528103 2.90757e-12 Force max component initial, final = 0.473697 2.75315e-12 Final line search alpha, max atom move = 1 2.75315e-12 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 87.15 Neigh | 0.040836 | 0.040836 | 0.040836 | 0.0 | 2.53 Comm | 0.039008 | 0.039008 | 0.039008 | 0.0 | 2.41 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.0014668 | 0.0014668 | 0.0014668 | 0.0 | 0.09 Other | | 0.1259 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 58 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 : 2055517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055517 -390.76473 -390.76473 -122.61922 -138.65784 -7.6574548 -221.54238 -390.76473 0 2055600 -390.76513 -390.76513 -0.058784762 -0.4304659 0.45134857 -0.19723696 -390.76513 0 2055700 -390.76514 -390.76514 -0.12257884 -0.15209568 -0.09092945 -0.12471139 -390.76514 0 2055800 -390.76514 -390.76514 -0.024445027 -0.015298405 -0.026025267 -0.032011408 -390.76514 0 2055900 -390.76514 -390.76514 -0.00018412218 -0.0061250892 0.001512398 0.0040603246 -390.76514 0 2056000 -390.76514 -390.76514 -5.9982094e-08 -3.501218e-07 1.4761801e-07 2.2557516e-08 -390.76514 0 2056095 -390.76514 -390.76514 5.523058e-09 5.7070809e-09 4.2350104e-09 6.6270827e-09 -390.76514 0 Loop time of 0.878686 on 1 procs for 578 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.764728852 -390.765140479 -390.765140479 Force two-norm initial, final = 0.314796 1.28725e-11 Force max component initial, final = 0.263219 7.87411e-12 Final line search alpha, max atom move = 1 7.87411e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75325 | 0.75325 | 0.75325 | 0.0 | 85.72 Neigh | 0.019179 | 0.019179 | 0.019179 | 0.0 | 2.18 Comm | 0.041537 | 0.041537 | 0.041537 | 0.0 | 4.73 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.07 Other | | 0.06403 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 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 : 2056095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056095 -390.76975 -390.76975 -20.16237 -57.223231 32.487098 -35.750978 -390.76975 0 2056100 -390.76976 -390.76976 -3.5166403 -7.9541767 4.1548072 -6.7505514 -390.76976 0 2056200 -390.76976 -390.76976 -0.70956578 -0.4435279 -0.62632618 -1.0588433 -390.76976 0 2056300 -390.76976 -390.76976 0.09989076 0.058199893 -0.018015443 0.25948783 -390.76976 0 2056400 -390.76976 -390.76976 -0.0091927546 -0.0087651172 -0.0091478142 -0.0096653323 -390.76976 0 2056500 -390.76976 -390.76976 -4.0747803e-05 1.7872643e-05 5.2656571e-05 -0.00019277262 -390.76976 0 2056600 -390.76976 -390.76976 -2.2170107e-07 -7.5641165e-07 -2.0753119e-06 2.1666204e-06 -390.76976 0 2056700 -390.76976 -390.76976 7.1068782e-10 -1.0403493e-08 -8.8757045e-09 2.141126e-08 -390.76976 0 2056800 -390.76976 -390.76976 -2.9980442e-09 -9.3309001e-09 7.1111343e-09 -6.7743668e-09 -390.76976 0 2056836 -390.76976 -390.76976 6.3015833e-10 6.4751527e-10 2.2063133e-10 1.0223284e-09 -390.76976 0 Loop time of 0.979239 on 1 procs for 741 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.769751248 -390.769763737 -390.769763737 Force two-norm initial, final = 0.0892065 1.88006e-12 Force max component initial, final = 0.0679773 1.21447e-12 Final line search alpha, max atom move = 1 1.21447e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87785 | 0.87785 | 0.87785 | 0.0 | 89.65 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 1.97 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.08 Other | | 0.08047 | | | 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 2056836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056836 -390.75267 -390.75267 74.621629 16.557901 73.616486 133.6905 -390.75267 0 2056900 -390.75279 -390.75279 -7.7463936 -6.7316516 -8.0573751 -8.4501541 -390.75279 0 2057000 -390.7528 -390.7528 0.79162419 1.249792 0.6823937 0.44268684 -390.7528 0 2057100 -390.7528 -390.7528 0.025598577 0.050001187 0.0079643572 0.018830187 -390.7528 0 2057200 -390.7528 -390.7528 0.0065754184 0.0051989134 0.0079624752 0.0065648667 -390.7528 0 2057300 -390.7528 -390.7528 5.4657469e-05 0.00065307054 -0.00065485688 0.00016575875 -390.7528 0 2057400 -390.7528 -390.7528 3.2291386e-07 -3.5632251e-06 -3.7585569e-06 8.2905236e-06 -390.7528 0 2057500 -390.7528 -390.7528 8.3704084e-08 -9.2862569e-08 -9.0920904e-08 4.3489572e-07 -390.7528 0 2057600 -390.7528 -390.7528 1.6526508e-08 3.0602143e-08 4.3144929e-09 1.4662889e-08 -390.7528 0 2057601 -390.7528 -390.7528 -2.3602464e-08 4.0865131e-09 -4.5472028e-08 -2.9421876e-08 -390.7528 0 Loop time of 0.815907 on 1 procs for 765 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.752669141 -390.752796953 -390.752796953 Force two-norm initial, final = 0.184262 6.96037e-11 Force max component initial, final = 0.158811 5.40198e-11 Final line search alpha, max atom move = 1 5.40198e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70627 | 0.70627 | 0.70627 | 0.0 | 86.56 Neigh | 0.021793 | 0.021793 | 0.021793 | 0.0 | 2.67 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.51 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.06635 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2057601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057601 -390.75692 -390.75692 -18.595682 -7.2603133 -15.86465 -32.662082 -390.75692 0 2057700 -390.75693 -390.75693 -0.0080851049 -0.5980178 0.14528568 0.42847681 -390.75693 0 2057800 -390.75693 -390.75693 -0.032976531 0.05786748 0.10139645 -0.25819353 -390.75693 0 2057900 -390.75693 -390.75693 0.058137028 0.16957421 -0.12259587 0.12743275 -390.75693 0 2058000 -390.75693 -390.75693 0.020171456 0.06476343 -0.017056707 0.012807646 -390.75693 0 2058100 -390.75693 -390.75693 0.00053434585 2.9195786e-05 0.001272316 0.00030152582 -390.75693 0 2058200 -390.75693 -390.75693 3.833687e-05 5.9082153e-05 2.612744e-05 2.9801018e-05 -390.75693 0 2058300 -390.75693 -390.75693 4.6708205e-06 3.1092124e-06 5.1331683e-06 5.7700809e-06 -390.75693 0 2058400 -390.75693 -390.75693 1.4367373e-08 1.2275343e-07 -8.5974004e-09 -7.1053913e-08 -390.75693 0 2058429 -390.75693 -390.75693 -6.097148e-09 5.9325953e-09 -1.647264e-08 -7.7513998e-09 -390.75693 0 Loop time of 1.04273 on 1 procs for 828 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.756922996 -390.756932224 -390.756932224 Force two-norm initial, final = 0.0446929 2.5152e-11 Force max component initial, final = 0.038803 1.95693e-11 Final line search alpha, max atom move = 1 1.95693e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 87.73 Neigh | 0.0029063 | 0.0029063 | 0.0029063 | 0.0 | 0.28 Comm | 0.036387 | 0.036387 | 0.036387 | 0.0 | 3.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.08754 | | | 8.40 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 2058429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058429 -390.7227 -390.7227 147.63454 56.56463 109.2044 277.13458 -390.7227 0 2058500 -390.72325 -390.72325 -13.51418 -11.879854 -12.078326 -16.584359 -390.72325 0 2058600 -390.72327 -390.72327 -0.47282153 -0.43053159 -0.59590423 -0.39202876 -390.72327 0 2058700 -390.72327 -390.72327 -0.42255554 -0.53790118 -0.13721491 -0.59255052 -390.72327 0 2058800 -390.72327 -390.72327 0.0013385156 0.046826847 -0.02575324 -0.017058061 -390.72327 0 2058900 -390.72327 -390.72327 8.4897516e-06 9.5398434e-06 -7.8519376e-06 2.3781349e-05 -390.72327 0 2059000 -390.72327 -390.72327 -1.2448194e-06 -1.8545729e-07 -1.9388887e-06 -1.6101122e-06 -390.72327 0 2059100 -390.72327 -390.72327 5.0769122e-07 3.7507128e-07 5.9013918e-07 5.5786318e-07 -390.72327 0 2059198 -390.72327 -390.72327 4.8962666e-10 2.449244e-09 1.2424823e-09 -2.2228463e-09 -390.72327 0 Loop time of 1.0109 on 1 procs for 769 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.72269635 -390.723268353 -390.723268353 Force two-norm initial, final = 0.36455 5.42495e-12 Force max component initial, final = 0.329232 2.91039e-12 Final line search alpha, max atom move = 1 2.91039e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90076 | 0.90076 | 0.90076 | 0.0 | 89.11 Neigh | 0.019931 | 0.019931 | 0.019931 | 0.0 | 1.97 Comm | 0.02988 | 0.02988 | 0.02988 | 0.0 | 2.96 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.08 Other | | 0.05941 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 50 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 : 2059198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059198 -390.67902 -390.67902 198.6785 80.484989 120.36147 395.18905 -390.67902 0 2059200 -390.67911 -390.67911 -22.991778 -7.892372 -13.461848 -47.621113 -390.67911 0 2059300 -390.68045 -390.68045 4.1509665 -0.42875805 4.0581147 8.8235429 -390.68045 0 2059400 -390.68045 -390.68045 0.91158923 0.55679417 2.0784448 0.099528689 -390.68045 0 2059500 -390.68045 -390.68045 0.3259963 0.41846698 0.047957124 0.5115648 -390.68045 0 2059600 -390.68045 -390.68045 -0.022328187 -0.018608497 -0.031751679 -0.016624385 -390.68045 0 2059700 -390.68045 -390.68045 -0.0025899584 -0.0047235016 0.00027603852 -0.0033224122 -390.68045 0 2059800 -390.68045 -390.68045 -0.0052486628 -0.006201932 -0.0028433429 -0.0067007134 -390.68045 0 2059900 -390.68045 -390.68045 -0.00042076893 0.00021371954 -0.0018423516 0.00036632529 -390.68045 0 2060000 -390.68045 -390.68045 -2.6766963e-06 -1.5216239e-05 -5.1050535e-06 1.2291204e-05 -390.68045 0 2060051 -390.68045 -390.68045 4.111971e-08 5.3570082e-08 3.5227759e-08 3.4561287e-08 -390.68045 0 Loop time of 1.32528 on 1 procs for 853 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.679017356 -390.680453782 -390.680453782 Force two-norm initial, final = 0.508631 1.08273e-10 Force max component initial, final = 0.469568 6.3672e-11 Final line search alpha, max atom move = 1 6.3672e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1352 | 1.1352 | 1.1352 | 0.0 | 85.66 Neigh | 0.070601 | 0.070601 | 0.070601 | 0.0 | 5.33 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 1.91 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.07 Other | | 0.09296 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060051 -390.63834 -390.63834 213.19491 95.771036 94.066328 449.74737 -390.63834 0 2060100 -390.6404 -390.6404 10.228979 25.835577 -30.253025 35.104385 -390.6404 0 2060200 -390.64053 -390.64053 5.3979243 3.1019212 2.9273863 10.164465 -390.64053 0 2060300 -390.64053 -390.64053 -0.038579627 -0.069736731 -0.046328987 0.00032683644 -390.64053 0 2060400 -390.64053 -390.64053 -0.27395161 -0.10103341 -0.33249932 -0.38832209 -390.64053 0 2060422 -390.64053 -390.64053 -0.0014052209 0.0084912375 0.0068079832 -0.019514883 -390.64053 0 Loop time of 0.655408 on 1 procs for 371 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.638339134 -390.640526836 -390.640526836 Force two-norm initial, final = 0.569747 2.81635e-05 Force max component initial, final = 0.534543 2.31915e-05 Final line search alpha, max atom move = 1 2.31915e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55442 | 0.55442 | 0.55442 | 0.0 | 84.59 Neigh | 0.040806 | 0.040806 | 0.040806 | 0.0 | 6.23 Comm | 0.012389 | 0.012389 | 0.012389 | 0.0 | 1.89 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.06 Other | | 0.04732 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060422 -390.60877 -390.60877 93.417122 -29.622192 59.442651 250.43091 -390.60877 0 2060500 -390.60924 -390.60924 -0.6034405 0.44687298 -0.8949643 -1.3622302 -390.60924 0 2060600 -390.60926 -390.60926 0.83684491 0.23988462 1.5983045 0.67234557 -390.60926 0 2060700 -390.60926 -390.60926 -0.040416382 -0.13913053 0.027411647 -0.0095302601 -390.60926 0 2060800 -390.60926 -390.60926 -0.018534977 -0.010438639 -0.031894701 -0.013271593 -390.60926 0 2060900 -390.60926 -390.60926 0.00034929832 0.0022294515 0.00027408966 -0.0014556462 -390.60926 0 2061000 -390.60926 -390.60926 8.1072172e-06 -8.7606648e-06 3.8059855e-05 -4.9775383e-06 -390.60926 0 2061100 -390.60926 -390.60926 -8.3266358e-08 -1.5496915e-07 -1.031688e-07 8.3388714e-09 -390.60926 0 2061200 -390.60926 -390.60926 2.0670177e-10 1.165809e-09 -2.0864795e-09 1.5407759e-09 -390.60926 0 2061204 -390.60926 -390.60926 -1.3554382e-09 -1.059849e-09 -2.7390852e-09 -2.6738033e-10 -390.60926 0 Loop time of 1.08172 on 1 procs for 782 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.608767017 -390.60925848 -390.60925848 Force two-norm initial, final = 0.312753 6.2649e-12 Force max component initial, final = 0.297746 3.25704e-12 Final line search alpha, max atom move = 1 3.25704e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87934 | 0.87934 | 0.87934 | 0.0 | 81.29 Neigh | 0.063312 | 0.063312 | 0.063312 | 0.0 | 5.85 Comm | 0.038834 | 0.038834 | 0.038834 | 0.0 | 3.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.08 Other | | 0.09916 | | | 9.17 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 Neighbor list builds = 78 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 : 2061204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061204 -390.58066 -390.58066 -71.959545 -227.90708 31.910204 -19.881758 -390.58066 0 2061300 -390.58079 -390.58079 -0.85739758 -0.56952165 0.28628078 -2.2889519 -390.58079 0 2061400 -390.58079 -390.58079 -0.011867481 0.11450091 -0.16065196 0.010548602 -390.58079 0 2061472 -390.58079 -390.58079 0.047304466 0.053708636 0.032518085 0.055686678 -390.58079 0 Loop time of 0.391898 on 1 procs for 268 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.580656888 -390.580789553 -390.580789553 Force two-norm initial, final = 0.277018 0.000101724 Force max component initial, final = 0.271001 6.62063e-05 Final line search alpha, max atom move = 1 6.62063e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35461 | 0.35461 | 0.35461 | 0.0 | 90.49 Neigh | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.64 Comm | 0.0078952 | 0.0078952 | 0.0078952 | 0.0 | 2.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.08 Other | | 0.02651 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 2061472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061472 -390.5534 -390.5534 -96.374238 -238.07946 15.049257 -66.092513 -390.5534 0 2061500 -390.55359 -390.55359 2.1034343 3.1521619 1.2331325 1.9250083 -390.55359 0 2061600 -390.5536 -390.5536 0.36849283 0.26299339 0.56887524 0.27360987 -390.5536 0 2061700 -390.5536 -390.5536 0.17861248 0.1476253 0.28705506 0.10115707 -390.5536 0 2061800 -390.5536 -390.5536 0.041265928 0.11534194 -0.0030684712 0.011524318 -390.5536 0 2061900 -390.5536 -390.5536 0.0012899336 -0.0040860404 0.0019406177 0.0060152234 -390.5536 0 2062000 -390.5536 -390.5536 3.8458617e-06 2.7130849e-06 1.3266361e-06 7.4978641e-06 -390.5536 0 2062043 -390.5536 -390.5536 -0.00019404104 -0.00017779197 -0.00024847012 -0.00015586103 -390.5536 0 Loop time of 0.636006 on 1 procs for 571 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 = -390.553396798 -390.553595955 -390.553595955 Force two-norm initial, final = 0.297724 4.08666e-07 Force max component initial, final = 0.28307 2.95344e-07 Final line search alpha, max atom move = 1 2.95344e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5505 | 0.5505 | 0.5505 | 0.0 | 86.56 Neigh | 0.010507 | 0.010507 | 0.010507 | 0.0 | 1.65 Comm | 0.017045 | 0.017045 | 0.017045 | 0.0 | 2.68 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.12 Other | | 0.05708 | | | 8.97 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 22 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 : 2062043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062043 -390.52827 -390.52827 -31.298182 -113.30528 11.699531 7.711198 -390.52827 0 2062100 -390.52829 -390.52829 0.043191967 -0.0066609382 0.014379282 0.12185756 -390.52829 0 2062200 -390.52829 -390.52829 0.0067763527 -0.0069883849 0.001489225 0.025828218 -390.52829 0 2062300 -390.52829 -390.52829 0.0022284565 0.0021650878 -0.0026058233 0.007126105 -390.52829 0 2062400 -390.52829 -390.52829 -0.00018452068 -0.00083476632 -0.00087176831 0.0011529726 -390.52829 0 2062500 -390.52829 -390.52829 -4.7315812e-07 -1.0209347e-06 -4.2265553e-07 2.4115863e-08 -390.52829 0 2062600 -390.52829 -390.52829 2.2334051e-10 8.7820527e-10 -1.9955965e-09 1.7874128e-09 -390.52829 0 2062700 -390.52829 -390.52829 9.5391993e-09 1.2649178e-08 -9.9799718e-09 2.5948392e-08 -390.52829 0 2062800 -390.52829 -390.52829 1.8181862e-09 -2.005314e-10 1.582273e-09 4.0728171e-09 -390.52829 0 2062822 -390.52829 -390.52829 -1.4935245e-08 -2.0082087e-08 -3.4254648e-08 9.5310004e-09 -390.52829 0 Loop time of 0.943122 on 1 procs for 779 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528272769 -390.528294996 -390.528294996 Force two-norm initial, final = 0.136394 4.89428e-11 Force max component initial, final = 0.1347 4.07186e-11 Final line search alpha, max atom move = 1 4.07186e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82796 | 0.82796 | 0.82796 | 0.0 | 87.79 Neigh | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.21 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.39 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.11 Other | | 0.08945 | | | 9.48 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 2062822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062822 -390.50616 -390.50616 69.137311 68.705607 14.171821 124.5345 -390.50616 0 2062900 -390.5063 -390.5063 -1.8111561 10.04929 -10.41842 -5.0643382 -390.5063 0 2063000 -390.5063 -390.5063 0.38455853 0.081655727 0.72486334 0.34715652 -390.5063 0 2063100 -390.5063 -390.5063 0.19844049 -0.081390415 0.15928451 0.51742737 -390.5063 0 2063200 -390.5063 -390.5063 -0.057258682 0.089315282 -0.106287 -0.15480433 -390.5063 0 2063300 -390.5063 -390.5063 -0.10878889 -0.13987669 -0.14303999 -0.043449986 -390.5063 0 2063400 -390.5063 -390.5063 -0.010065374 -0.022220377 0.020251547 -0.028227291 -390.5063 0 2063500 -390.5063 -390.5063 -0.002453887 -0.010134967 0.0019796974 0.00079360921 -390.5063 0 2063600 -390.5063 -390.5063 7.3180071e-07 -0.00029113553 0.00027995373 1.3377197e-05 -390.5063 0 2063655 -390.5063 -390.5063 2.7164333e-06 -2.380989e-05 6.235519e-05 -3.0396e-05 -390.5063 0 Loop time of 0.994457 on 1 procs for 833 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50616168 -390.506301122 -390.506301122 Force two-norm initial, final = 0.172931 9.07067e-08 Force max component initial, final = 0.148043 7.41377e-08 Final line search alpha, max atom move = 1 7.41377e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86284 | 0.86284 | 0.86284 | 0.0 | 86.77 Neigh | 0.0091312 | 0.0091312 | 0.0091312 | 0.0 | 0.92 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 2.48 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.09668 | | | 9.72 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2063655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063655 -390.48961 -390.48961 140.51167 209.90615 9.2589596 202.36991 -390.48961 0 2063700 -390.49006 -390.49006 -27.519787 -12.99611 -46.985079 -22.578171 -390.49006 0 2063800 -390.49009 -390.49009 0.40413318 -0.44302204 0.90382552 0.75159607 -390.49009 0 2063900 -390.49009 -390.49009 -0.22794151 0.33157678 -0.078609411 -0.9367919 -390.49009 0 2064000 -390.49009 -390.49009 0.42941904 0.46273822 0.44659839 0.37892051 -390.49009 0 2064100 -390.49009 -390.49009 0.055520537 0.017127262 0.069069265 0.080365085 -390.49009 0 2064200 -390.49009 -390.49009 0.00018507575 0.00078679204 -0.00023325422 1.6894255e-06 -390.49009 0 2064209 -390.49009 -390.49009 -0.0016930862 -0.0018663199 -0.0013287414 -0.0018841973 -390.49009 0 Loop time of 0.754812 on 1 procs for 554 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489608297 -390.490088064 -390.490088064 Force two-norm initial, final = 0.351746 4.07162e-06 Force max component initial, final = 0.249555 2.24027e-06 Final line search alpha, max atom move = 1 2.24027e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6341 | 0.6341 | 0.6341 | 0.0 | 84.01 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.16 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.41 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.07786 | | | 10.32 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 48 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 : 2064209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064209 -390.48156 -390.48156 121.0416 217.90393 -12.342325 157.56319 -390.48156 0 2064300 -390.48187 -390.48187 2.3888463 -2.9610975 6.5774963 3.5501402 -390.48187 0 2064400 -390.48187 -390.48187 1.3771893 1.3512614 2.0251539 0.75515264 -390.48187 0 2064500 -390.48188 -390.48188 1.7382629 2.7821055 2.176459 0.25622405 -390.48188 0 2064600 -390.48188 -390.48188 0.23346784 0.19241199 0.32588226 0.18210926 -390.48188 0 2064700 -390.48188 -390.48188 -0.042188488 0.0093426571 -0.015288691 -0.12061943 -390.48188 0 2064800 -390.48188 -390.48188 -0.0061710532 0.0015379638 -0.0025963594 -0.017454764 -390.48188 0 2064900 -390.48188 -390.48188 0.00014711821 0.00050142791 0.0004749265 -0.00053499978 -390.48188 0 2065000 -390.48188 -390.48188 4.6228181e-05 4.6674101e-05 8.4201859e-05 7.8085838e-06 -390.48188 0 2065100 -390.48188 -390.48188 1.5518672e-07 3.7850923e-09 1.4012828e-07 3.2164679e-07 -390.48188 0 2065200 -390.48188 -390.48188 3.3578186e-08 6.8608176e-08 -1.6658353e-08 4.8784735e-08 -390.48188 0 2065300 -390.48188 -390.48188 -2.6225646e-09 -7.6739322e-09 -7.1734145e-09 6.9796529e-09 -390.48188 0 2065386 -390.48188 -390.48188 4.4490471e-09 5.2640523e-09 3.0047397e-09 5.0783493e-09 -390.48188 0 Loop time of 1.48671 on 1 procs for 1177 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481564119 -390.481879926 -390.481879926 Force two-norm initial, final = 0.322695 9.57e-12 Force max component initial, final = 0.259118 6.25922e-12 Final line search alpha, max atom move = 1 6.25922e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 88.19 Neigh | 0.019429 | 0.019429 | 0.019429 | 0.0 | 1.31 Comm | 0.035756 | 0.035756 | 0.035756 | 0.0 | 2.41 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.09 Other | | 0.1187 | | | 7.98 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 36 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 : 2065386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065386 -390.48357 -390.48357 -29.563305 43.100383 -46.293511 -85.496789 -390.48357 0 2065400 -390.48373 -390.48373 -4.7286516 -1.2321649 -8.0019168 -4.951873 -390.48373 0 2065500 -390.48378 -390.48378 -1.0236504 -1.3541446 -1.0387609 -0.67804558 -390.48378 0 2065600 -390.48378 -390.48378 -0.15798258 -0.21927811 -0.41009092 0.15542127 -390.48378 0 2065700 -390.48378 -390.48378 0.0001835851 0.0010748847 -4.8528602e-05 -0.00047560079 -390.48378 0 2065800 -390.48378 -390.48378 2.369005e-07 2.8254502e-06 -1.3933076e-06 -7.214411e-07 -390.48378 0 2065900 -390.48378 -390.48378 -6.4955574e-09 -6.9176536e-09 -2.4606925e-08 1.2037906e-08 -390.48378 0 2065940 -390.48378 -390.48378 2.5052321e-08 2.122748e-08 2.9621484e-08 2.4307999e-08 -390.48378 0 Loop time of 0.82735 on 1 procs for 554 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483565055 -390.483780155 -390.483780155 Force two-norm initial, final = 0.132737 5.23214e-11 Force max component initial, final = 0.101687 3.5228e-11 Final line search alpha, max atom move = 1 3.5228e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72724 | 0.72724 | 0.72724 | 0.0 | 87.90 Neigh | 0.016144 | 0.016144 | 0.016144 | 0.0 | 1.95 Comm | 0.029567 | 0.029567 | 0.029567 | 0.0 | 3.57 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.08 Other | | 0.05365 | | | 6.48 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 32 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 : 2065940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065940 -390.49846 -390.49846 -153.92648 -90.823977 -74.916359 -296.0391 -390.49846 0 2066000 -390.50011 -390.50011 5.5858052 -4.8799975 8.0491712 13.588242 -390.50011 0 2066100 -390.50017 -390.50017 0.66022607 0.69752374 0.66387215 0.61928231 -390.50017 0 2066200 -390.50017 -390.50017 -0.36278212 -0.85788382 -0.44259685 0.21213431 -390.50017 0 2066300 -390.50017 -390.50017 -0.93655573 -0.21806624 -1.3384468 -1.2531542 -390.50017 0 2066400 -390.50017 -390.50017 0.09194002 0.12304151 0.047124796 0.10565376 -390.50017 0 2066500 -390.50017 -390.50017 0.031379271 0.020603913 0.043848049 0.029685852 -390.50017 0 2066600 -390.50017 -390.50017 0.0082731428 0.0027694348 0.021723386 0.00032660758 -390.50017 0 2066700 -390.50017 -390.50017 0.0007886332 -0.0021314147 0.0016204858 0.0028768285 -390.50017 0 2066800 -390.50017 -390.50017 0.0031579369 0.0051095174 0.0091664293 -0.004802136 -390.50017 0 2066900 -390.50017 -390.50017 0.0001714259 -0.00052995567 0.00065708047 0.00038715291 -390.50017 0 2067000 -390.50017 -390.50017 0.00089678033 0.00086026368 0.00095351323 0.00087656407 -390.50017 0 2067100 -390.50017 -390.50017 -6.1994219e-07 -8.3952004e-07 -5.9141907e-07 -4.2888747e-07 -390.50017 0 2067200 -390.50017 -390.50017 -3.6736994e-09 -4.2134891e-09 -2.1059406e-09 -4.7016685e-09 -390.50017 0 2067253 -390.50017 -390.50017 1.1139383e-09 1.2891431e-09 -1.3395913e-10 2.1866309e-09 -390.50017 0 Loop time of 1.73576 on 1 procs for 1313 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498459553 -390.500168691 -390.500168691 Force two-norm initial, final = 0.393538 3.30989e-12 Force max component initial, final = 0.352069 2.60062e-12 Final line search alpha, max atom move = 1 2.60062e-12 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 83.08 Neigh | 0.095744 | 0.095744 | 0.095744 | 0.0 | 5.52 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 2.30 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.09 Other | | 0.1562 | | | 9.00 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 65 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 : 2067253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067253 -390.52342 -390.52342 -122.15524 -36.984745 -83.99131 -245.48966 -390.52342 0 2067300 -390.5243 -390.5243 -0.1173559 2.824271 2.2823367 -5.4586754 -390.5243 0 2067400 -390.52435 -390.52435 -0.10392728 0.47100584 -0.112831 -0.66995669 -390.52435 0 2067500 -390.52436 -390.52436 -0.071167565 -0.088884013 -0.045865072 -0.07875361 -390.52436 0 2067600 -390.52436 -390.52436 -0.0028186084 -0.0077809587 0.005477347 -0.0061522136 -390.52436 0 2067700 -390.52436 -390.52436 -0.00041829101 -0.0007118549 0.00025914071 -0.00080215885 -390.52436 0 2067800 -390.52436 -390.52436 -1.00611e-05 -9.0645731e-06 -9.9569338e-06 -1.1161792e-05 -390.52436 0 2067842 -390.52436 -390.52436 -8.9098258e-07 -8.2410277e-07 -8.9553652e-07 -9.5330844e-07 -390.52436 0 Loop time of 1.10833 on 1 procs for 589 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.523415763 -390.524355766 -390.524355766 Force two-norm initial, final = 0.322468 2.13138e-09 Force max component initial, final = 0.29186 1.13345e-09 Final line search alpha, max atom move = 1 1.13345e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94212 | 0.94212 | 0.94212 | 0.0 | 85.00 Neigh | 0.051982 | 0.051982 | 0.051982 | 0.0 | 4.69 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 3.10 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.07907 | | | 7.13 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 2067842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067842 -390.54441 -390.54441 -62.86726 19.422298 -76.640655 -131.38342 -390.54441 0 2067900 -390.54463 -390.54463 0.25124793 0.032797632 0.27889654 0.44204961 -390.54463 0 2068000 -390.54464 -390.54464 0.70492965 0.66070649 0.41866855 1.0354139 -390.54464 0 2068100 -390.54464 -390.54464 0.61773799 1.0425991 0.16243316 0.64818173 -390.54464 0 2068200 -390.54464 -390.54464 -2.9733287 -2.9519506 -2.7086046 -3.259431 -390.54464 0 2068300 -390.54464 -390.54464 -0.51353084 -0.61261559 -0.52048412 -0.40749281 -390.54464 0 2068400 -390.54464 -390.54464 -0.020860716 -0.021466256 -0.014829218 -0.026286675 -390.54464 0 2068484 -390.54464 -390.54464 -0.0071916648 -0.016736982 0.0023137677 -0.0071517802 -390.54464 0 Loop time of 0.612944 on 1 procs for 642 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544405314 -390.544639814 -390.544639814 Force two-norm initial, final = 0.187021 2.22826e-05 Force max component initial, final = 0.156166 1.98902e-05 Final line search alpha, max atom move = 1 1.98902e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54349 | 0.54349 | 0.54349 | 0.0 | 88.67 Neigh | 0.0059969 | 0.0059969 | 0.0059969 | 0.0 | 0.98 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 2.48 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.04753 | | | 7.75 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2068484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068484 -390.55303 -390.55303 -21.986172 42.555201 -64.981658 -43.532059 -390.55303 0 2068500 -390.55306 -390.55306 12.297652 13.061902 17.89994 5.9311149 -390.55306 0 2068600 -390.55306 -390.55306 0.042161126 0.083492138 0.070440504 -0.027449263 -390.55306 0 2068700 -390.55306 -390.55306 0.019560476 0.0076119145 0.012970442 0.038099071 -390.55306 0 2068800 -390.55306 -390.55306 0.0012027443 0.0091160512 -0.004028376 -0.0014794422 -390.55306 0 2068900 -390.55306 -390.55306 -0.00013308287 -0.00067595523 -0.001285112 0.0015618187 -390.55306 0 2069000 -390.55306 -390.55306 1.0900238e-05 8.0900557e-06 9.3279407e-06 1.5282719e-05 -390.55306 0 2069100 -390.55306 -390.55306 -2.0255505e-07 -2.4203579e-07 -1.7336096e-07 -1.9226839e-07 -390.55306 0 2069200 -390.55306 -390.55306 -3.4117228e-09 1.0030034e-08 -5.0898044e-09 -1.5175398e-08 -390.55306 0 2069300 -390.55306 -390.55306 -4.1080365e-09 -1.2685632e-08 2.8396597e-09 -2.4781373e-09 -390.55306 0 2069367 -390.55306 -390.55306 -1.6387989e-09 -1.1469894e-09 -4.1402611e-09 3.7085373e-10 -390.55306 0 Loop time of 1.13756 on 1 procs for 883 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553031988 -390.553061092 -390.553061092 Force two-norm initial, final = 0.10667 5.25767e-12 Force max component initial, final = 0.0772308 4.92092e-12 Final line search alpha, max atom move = 1 4.92092e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99175 | 0.99175 | 0.99175 | 0.0 | 87.18 Neigh | 0.019179 | 0.019179 | 0.019179 | 0.0 | 1.69 Comm | 0.03588 | 0.03588 | 0.03588 | 0.0 | 3.15 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.09 Other | | 0.08947 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2069367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069367 -390.54484 -390.54484 22.097627 70.367716 -47.340037 43.265203 -390.54484 0 2069400 -390.54486 -390.54486 1.1940864 1.2441931 1.1639683 1.1740978 -390.54486 0 2069500 -390.54487 -390.54487 0.68127738 -0.09999989 1.0273569 1.1164751 -390.54487 0 2069600 -390.54487 -390.54487 0.2990884 0.32994721 0.40766643 0.15965158 -390.54487 0 2069700 -390.54487 -390.54487 0.25781621 0.19819408 0.21223656 0.36301799 -390.54487 0 2069800 -390.54487 -390.54487 0.014676651 -0.025368381 -0.01482043 0.084218765 -390.54487 0 2069900 -390.54487 -390.54487 -0.0012957237 -0.011233276 -0.023090278 0.030436382 -390.54487 0 2070000 -390.54487 -390.54487 0.0016139477 0.0049582251 0.0015736749 -0.0016900568 -390.54487 0 2070100 -390.54487 -390.54487 -4.2788875e-06 -9.1070658e-07 -1.4891839e-05 2.9658833e-06 -390.54487 0 2070200 -390.54487 -390.54487 -4.7076204e-07 -8.0231268e-07 -1.2735414e-07 -4.826193e-07 -390.54487 0 2070300 -390.54487 -390.54487 1.1752439e-08 1.1523391e-08 1.880378e-08 4.9301472e-09 -390.54487 0 2070313 -390.54487 -390.54487 1.9929324e-09 2.1518141e-09 2.1323778e-09 1.6946054e-09 -390.54487 0 Loop time of 1.05082 on 1 procs for 946 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544836372 -390.544866461 -390.544866461 Force two-norm initial, final = 0.113957 5.07854e-12 Force max component initial, final = 0.0836291 2.55721e-12 Final line search alpha, max atom move = 1 2.55721e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92705 | 0.92705 | 0.92705 | 0.0 | 88.22 Neigh | 0.0076473 | 0.0076473 | 0.0076473 | 0.0 | 0.73 Comm | 0.024204 | 0.024204 | 0.024204 | 0.0 | 2.30 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.10 Other | | 0.09069 | | | 8.63 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2070313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070313 -390.51648 -390.51648 82.560625 102.03944 -24.501303 170.14374 -390.51648 0 2070400 -390.51687 -390.51687 13.324721 14.803363 21.448866 3.7219347 -390.51687 0 2070500 -390.51687 -390.51687 -0.35376872 -0.75730709 0.11263768 -0.41663674 -390.51687 0 2070600 -390.51687 -390.51687 -0.115247 -0.046995283 -0.208919 -0.089826727 -390.51687 0 2070700 -390.51687 -390.51687 0.00042575311 0.00062107439 0.0013192109 -0.00066302594 -390.51687 0 2070800 -390.51687 -390.51687 0.00016245046 0.00018064624 0.00014907288 0.00015763227 -390.51687 0 2070900 -390.51687 -390.51687 1.7501714e-07 -4.1960089e-07 1.2529899e-06 -3.0833755e-07 -390.51687 0 2071000 -390.51687 -390.51687 9.885044e-09 -1.5975426e-07 2.8306593e-08 1.611028e-07 -390.51687 0 2071100 -390.51687 -390.51687 -6.1884831e-09 2.9743397e-09 -1.0912401e-08 -1.0627388e-08 -390.51687 0 2071109 -390.51687 -390.51687 1.0046242e-08 1.2959058e-08 1.0407194e-08 6.772472e-09 -390.51687 0 Loop time of 0.933535 on 1 procs for 796 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.516475703 -390.516874251 -390.516874251 Force two-norm initial, final = 0.243943 2.37597e-11 Force max component initial, final = 0.202216 1.54032e-11 Final line search alpha, max atom move = 1 1.54032e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79466 | 0.79466 | 0.79466 | 0.0 | 85.12 Neigh | 0.033309 | 0.033309 | 0.033309 | 0.0 | 3.57 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.40 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.10 Other | | 0.08205 | | | 8.79 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 2071109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071109 -390.46588 -390.46588 164.46083 130.81547 8.0088817 354.55815 -390.46588 0 2071200 -390.46777 -390.46777 3.7670612 4.0199777 3.6420881 3.6391178 -390.46777 0 2071300 -390.46782 -390.46782 0.3394897 0.31771831 0.49502574 0.20572506 -390.46782 0 2071400 -390.46782 -390.46782 -0.012291146 -0.08034581 -0.014120174 0.057592545 -390.46782 0 2071500 -390.46782 -390.46782 0.0067023306 0.0082705162 0.0048254912 0.0070109844 -390.46782 0 2071600 -390.46782 -390.46782 2.1023411e-05 1.1445998e-05 1.9450979e-05 3.2173255e-05 -390.46782 0 2071602 -390.46782 -390.46782 2.2005809e-05 6.6277973e-05 -3.1659476e-05 3.139893e-05 -390.46782 0 Loop time of 0.604815 on 1 procs for 493 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46588373 -390.46782095 -390.46782095 Force two-norm initial, final = 0.465094 9.5641e-08 Force max component initial, final = 0.42145 7.88085e-08 Final line search alpha, max atom move = 1 7.88085e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51873 | 0.51873 | 0.51873 | 0.0 | 85.77 Neigh | 0.026971 | 0.026971 | 0.026971 | 0.0 | 4.46 Comm | 0.014779 | 0.014779 | 0.014779 | 0.0 | 2.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.04369 | | | 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 62 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 : 2071602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071602 -390.40082 -390.40082 238.30899 102.90066 52.10831 559.918 -390.40082 0 2071700 -390.40693 -390.40693 5.282407 32.267709 20.733493 -37.153981 -390.40693 0 2071800 -390.40714 -390.40714 -0.34883596 -0.52714997 -0.65218313 0.13282523 -390.40714 0 2071900 -390.40714 -390.40714 -0.15691557 -0.73498456 0.13036315 0.13387471 -390.40714 0 2072000 -390.40714 -390.40714 0.12510442 0.17645945 0.13189315 0.066960673 -390.40714 0 2072100 -390.40714 -390.40714 0.15246624 0.086756278 0.11582452 0.25481791 -390.40714 0 2072200 -390.40714 -390.40714 0.01460054 -0.016794611 0.056156228 0.0044400039 -390.40714 0 2072300 -390.40714 -390.40714 0.0031655162 0.0078166743 0.0012766311 0.00040324323 -390.40714 0 2072400 -390.40714 -390.40714 0.0001231728 0.00098391189 -0.00025868342 -0.00035571007 -390.40714 0 2072459 -390.40714 -390.40714 5.4410509e-06 2.1891427e-05 -1.0409372e-05 4.8410981e-06 -390.40714 0 Loop time of 1.26065 on 1 procs for 857 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.40082294 -390.40714042 -390.40714042 Force two-norm initial, final = 0.7076 3.10863e-08 Force max component initial, final = 0.665758 2.60515e-08 Final line search alpha, max atom move = 1 2.60515e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 80.41 Neigh | 0.12186 | 0.12186 | 0.12186 | 0.0 | 9.67 Comm | 0.025209 | 0.025209 | 0.025209 | 0.0 | 2.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.0988 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 137 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2072459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072459 -390.34584 -390.34584 341.88984 128.21153 131.06561 766.39237 -390.34584 0 2072500 -390.36297 -390.36297 90.755705 219.14115 -94.476071 147.60203 -390.36297 0 2072600 -390.36584 -390.36584 32.484112 27.778901 21.153429 48.520004 -390.36584 0 2072700 -390.36601 -390.36601 -0.74153616 -0.91313274 -0.92842197 -0.38305379 -390.36601 0 2072800 -390.36602 -390.36602 -2.4913438 -2.9376472 -3.0955295 -1.4408548 -390.36602 0 2072900 -390.36602 -390.36602 0.061459781 0.11980635 0.060638326 0.0039346646 -390.36602 0 2073000 -390.36602 -390.36602 -0.007726763 0.0016015018 -0.013312995 -0.011468795 -390.36602 0 2073100 -390.36602 -390.36602 -0.0022249476 -0.0026592195 -0.0082061429 0.0041905195 -390.36602 0 2073200 -390.36602 -390.36602 -0.00029164729 0.0025508025 0.00057950042 -0.0040052448 -390.36602 0 2073300 -390.36602 -390.36602 -1.7625874e-05 -1.9007386e-05 -1.2071281e-05 -2.1798954e-05 -390.36602 0 2073400 -390.36602 -390.36602 -2.9701428e-07 -4.0279819e-07 -9.8692155e-08 -3.895525e-07 -390.36602 0 2073484 -390.36602 -390.36602 3.7542782e-08 9.0293429e-08 2.0083593e-08 2.2513224e-09 -390.36602 0 Loop time of 1.08398 on 1 procs for 1025 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.34584451 -390.366019144 -390.366019144 Force two-norm initial, final = 0.97781 1.18618e-10 Force max component initial, final = 0.911859 1.0763e-10 Final line search alpha, max atom move = 1 1.0763e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88111 | 0.88111 | 0.88111 | 0.0 | 81.28 Neigh | 0.076701 | 0.076701 | 0.076701 | 0.0 | 7.08 Comm | 0.045603 | 0.045603 | 0.045603 | 0.0 | 4.21 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.10 Other | | 0.07929 | | | 7.31 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073484 -390.34001 -390.34001 138.86123 19.421403 77.617785 319.5445 -390.34001 0 2073500 -390.34242 -390.34242 190.39647 195.84672 169.24628 206.09642 -390.34242 0 2073600 -390.34284 -390.34284 -10.836294 -10.474742 -11.221999 -10.812142 -390.34284 0 2073700 -390.34285 -390.34285 -0.17898141 -0.2899288 0.032128016 -0.27914343 -390.34285 0 2073800 -390.34285 -390.34285 -0.11159087 -0.11268942 -0.156316 -0.065767198 -390.34285 0 2073900 -390.34285 -390.34285 -0.026702916 -0.14621973 -0.20506149 0.27117248 -390.34285 0 2074000 -390.34285 -390.34285 0.0042920937 0.0031597362 -0.014517151 0.024233696 -390.34285 0 2074100 -390.34285 -390.34285 -0.017775363 -0.026723099 -0.011012178 -0.015590813 -390.34285 0 2074200 -390.34285 -390.34285 4.391123e-05 -0.00010735803 -0.0004293845 0.00066847622 -390.34285 0 2074300 -390.34285 -390.34285 4.7149606e-06 4.655342e-05 -7.2781299e-05 4.037276e-05 -390.34285 0 2074400 -390.34285 -390.34285 1.1760144e-07 -7.3903802e-07 2.6823188e-06 -1.5904764e-06 -390.34285 0 2074486 -390.34285 -390.34285 3.683737e-08 5.5744186e-08 3.1416825e-08 2.3351101e-08 -390.34285 0 Loop time of 1.75248 on 1 procs for 1002 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.340013612 -390.342854301 -390.342854301 Force two-norm initial, final = 0.420284 8.40238e-11 Force max component initial, final = 0.380777 6.64554e-11 Final line search alpha, max atom move = 1 6.64554e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5186 | 1.5186 | 1.5186 | 0.0 | 86.65 Neigh | 0.027116 | 0.027116 | 0.027116 | 0.0 | 1.55 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 1.77 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Other | | 0.1745 | | | 9.96 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 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 : 2074486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074486 -390.31313 -390.31313 -31.737852 -155.97744 13.506854 47.257031 -390.31313 0 2074500 -390.31359 -390.31359 -7.0503166 -4.8438284 -27.777968 11.470846 -390.31359 0 2074600 -390.31362 -390.31362 -0.54739525 0.10838509 -1.2739962 -0.47657463 -390.31362 0 2074700 -390.31362 -390.31362 -0.1764998 -0.035927048 -0.21187507 -0.2816973 -390.31362 0 2074800 -390.31362 -390.31362 -0.17940502 -0.34613083 -0.063552592 -0.12853163 -390.31362 0 2074900 -390.31362 -390.31362 -0.011306156 -0.0065215021 -0.045226616 0.017829652 -390.31362 0 2075000 -390.31362 -390.31362 4.971243e-05 0.00018421165 -0.00033509885 0.00030002449 -390.31362 0 2075100 -390.31362 -390.31362 2.0331144e-05 2.8868669e-05 2.4625399e-05 7.499365e-06 -390.31362 0 2075200 -390.31362 -390.31362 1.0026076e-07 -2.5169758e-06 3.0796589e-06 -2.6190086e-07 -390.31362 0 2075300 -390.31362 -390.31362 -3.7903484e-09 -3.8131837e-10 -3.4464502e-10 -1.0645082e-08 -390.31362 0 2075400 -390.31362 -390.31362 -5.5596186e-09 -1.2525671e-08 -3.955326e-09 -1.9785851e-10 -390.31362 0 2075500 -390.31362 -390.31362 1.7014563e-09 3.698271e-09 7.5853172e-10 6.475663e-10 -390.31362 0 2075516 -390.31362 -390.31362 7.0797441e-11 3.0090406e-10 -2.0374007e-10 1.1522834e-10 -390.31362 0 Loop time of 1.45764 on 1 procs for 1030 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.31312576 -390.313616215 -390.313616215 Force two-norm initial, final = 0.209606 1.0896e-12 Force max component initial, final = 0.185927 3.58753e-13 Final line search alpha, max atom move = 1 3.58753e-13 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 87.57 Neigh | 0.0093584 | 0.0093584 | 0.0093584 | 0.0 | 0.64 Comm | 0.026771 | 0.026771 | 0.026771 | 0.0 | 1.84 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.08 Other | | 0.1436 | | | 9.85 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2075516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075516 -390.27418 -390.27418 -31.182515 -144.14569 -1.1811795 51.779329 -390.27418 0 2075600 -390.27475 -390.27475 -1.5952054 -3.8168653 0.81253262 -1.7812834 -390.27475 0 2075700 -390.27475 -390.27475 -0.34983244 -0.16565614 -0.20309158 -0.68074959 -390.27475 0 2075800 -390.27475 -390.27475 -0.21118668 -0.031533766 -0.18094668 -0.42107958 -390.27475 0 2075900 -390.27475 -390.27475 -0.024517981 -0.10103409 -0.27866774 0.30614789 -390.27475 0 2076000 -390.27475 -390.27475 0.0074525235 0.010032437 0.0075833009 0.0047418325 -390.27475 0 2076100 -390.27475 -390.27475 -6.8908499e-05 -0.00010457145 5.3526671e-05 -0.00015568072 -390.27475 0 2076200 -390.27475 -390.27475 1.8460235e-07 -1.9792212e-06 -1.0365118e-06 3.5695401e-06 -390.27475 0 2076300 -390.27475 -390.27475 1.1050558e-08 -3.1998449e-08 1.6708518e-08 4.8441604e-08 -390.27475 0 2076400 -390.27475 -390.27475 1.1487061e-08 1.0272471e-08 1.1809147e-08 1.2379566e-08 -390.27475 0 2076500 -390.27475 -390.27475 -4.931544e-09 -1.1012669e-08 -2.2995632e-09 -1.4823994e-09 -390.27475 0 2076600 -390.27475 -390.27475 1.0468179e-09 7.5232989e-10 8.8793753e-10 1.5001862e-09 -390.27475 0 2076610 -390.27475 -390.27475 2.6043651e-10 2.29011e-10 1.5738103e-10 3.9491751e-10 -390.27475 0 Loop time of 1.55935 on 1 procs for 1094 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.274180467 -390.274748922 -390.274748922 Force two-norm initial, final = 0.20146 8.04456e-13 Force max component initial, final = 0.171823 4.70704e-13 Final line search alpha, max atom move = 1 4.70704e-13 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 85.91 Neigh | 0.0099471 | 0.0099471 | 0.0099471 | 0.0 | 0.64 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 1.81 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.08 Other | | 0.1802 | | | 11.55 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: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2076610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076610 -390.22596 -390.22596 68.787245 -3.4393606 9.8854941 199.9156 -390.22596 0 2076700 -390.22745 -390.22745 0.072944595 0.64903516 -0.52454399 0.094342608 -390.22745 0 2076800 -390.22745 -390.22745 0.17030151 0.17400851 0.15427984 0.18261619 -390.22745 0 2076900 -390.22745 -390.22745 -0.13511345 -0.2103347 -0.21985889 0.024853251 -390.22745 0 2077000 -390.22745 -390.22745 -0.034089196 -0.033022273 -0.044242492 -0.025002822 -390.22745 0 2077100 -390.22745 -390.22745 0.019471328 0.021551499 0.011789206 0.025073278 -390.22745 0 2077200 -390.22745 -390.22745 -6.5659068e-05 -6.6897956e-05 -6.5249652e-05 -6.4829597e-05 -390.22745 0 2077300 -390.22745 -390.22745 -3.8355539e-07 -2.7569653e-07 -1.6424963e-07 -7.1072001e-07 -390.22745 0 2077400 -390.22745 -390.22745 4.7044448e-08 6.0236271e-08 5.4576407e-08 2.6320664e-08 -390.22745 0 2077500 -390.22745 -390.22745 -1.4429468e-09 -1.7360469e-09 -2.073382e-09 -5.1941153e-10 -390.22745 0 2077573 -390.22745 -390.22745 -9.243436e-10 1.8642459e-10 -1.5091494e-09 -1.450306e-09 -390.22745 0 Loop time of 1.26773 on 1 procs for 963 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.225964802 -390.227449942 -390.227449942 Force two-norm initial, final = 0.271377 2.80368e-12 Force max component initial, final = 0.238301 1.79908e-12 Final line search alpha, max atom move = 1 1.79908e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 85.75 Neigh | 0.014062 | 0.014062 | 0.014062 | 0.0 | 1.11 Comm | 0.044446 | 0.044446 | 0.044446 | 0.0 | 3.51 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.09 Other | | 0.1209 | | | 9.54 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 2077573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077573 -390.17273 -390.17273 174.95569 108.82018 37.779763 378.26712 -390.17273 0 2077600 -390.17583 -390.17583 3.3740453 25.932131 -20.101262 4.291267 -390.17583 0 2077700 -390.17601 -390.17601 4.1087247 2.6935534 4.8295136 4.803107 -390.17601 0 2077800 -390.17601 -390.17601 -0.37333509 -0.39863481 -0.37088118 -0.35048927 -390.17601 0 2077900 -390.17601 -390.17601 0.21237002 0.32263638 0.38842359 -0.073949915 -390.17601 0 2078000 -390.17601 -390.17601 0.015911103 0.021788157 0.015388991 0.010556162 -390.17601 0 2078100 -390.17601 -390.17601 -0.00016042536 0.00014359385 -0.0029211734 0.0022963035 -390.17601 0 2078200 -390.17601 -390.17601 -0.00011749277 -0.00025188961 0.00054925075 -0.00064983945 -390.17601 0 2078300 -390.17601 -390.17601 -7.771116e-05 -0.0025921781 -0.0022857342 0.0046447789 -390.17601 0 2078400 -390.17601 -390.17601 -3.4187699e-07 -1.6861061e-06 -9.6612356e-06 1.0321711e-05 -390.17601 0 2078500 -390.17601 -390.17601 1.6199915e-07 1.6415955e-07 2.2062815e-07 1.0120975e-07 -390.17601 0 2078600 -390.17601 -390.17601 -2.9739068e-08 -4.7805635e-08 -1.3924284e-08 -2.7487286e-08 -390.17601 0 2078700 -390.17601 -390.17601 2.0124414e-09 2.6882202e-09 7.5517284e-09 -4.2026244e-09 -390.17601 0 2078756 -390.17601 -390.17601 -2.274405e-09 -3.9737977e-09 6.3400962e-10 -3.483427e-09 -390.17601 0 Loop time of 1.63702 on 1 procs for 1183 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.172729526 -390.176014737 -390.176014737 Force two-norm initial, final = 0.503506 6.53732e-12 Force max component initial, final = 0.450965 4.73909e-12 Final line search alpha, max atom move = 1 4.73909e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4515 | 1.4515 | 1.4515 | 0.0 | 88.66 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 1.51 Comm | 0.031717 | 0.031717 | 0.031717 | 0.0 | 1.94 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0052285 | 0.0052285 | 0.0052285 | 0.0 | 0.32 Other | | 0.1236 | | | 7.55 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 53 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 : 2078756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078756 -390.12221 -390.12221 266.39301 188.98397 68.175999 542.01907 -390.12221 0 2078800 -390.1278 -390.1278 4.8040832 9.921246 2.6101097 1.8808939 -390.1278 0 2078900 -390.12804 -390.12804 2.2360959 2.7634845 1.6997765 2.2450268 -390.12804 0 2079000 -390.12805 -390.12805 0.17373556 0.13893321 0.21645416 0.16581929 -390.12805 0 2079100 -390.12805 -390.12805 -0.058747234 -0.8312777 -0.23499773 0.89003372 -390.12805 0 2079200 -390.12805 -390.12805 0.069062563 0.081284079 -0.0040590516 0.12996266 -390.12805 0 2079300 -390.12805 -390.12805 0.095027531 0.079144748 0.10056368 0.10537417 -390.12805 0 2079400 -390.12805 -390.12805 0.047830925 0.033412738 0.050613946 0.059466091 -390.12805 0 2079500 -390.12805 -390.12805 0.0022132337 -0.0019840255 -0.0032173794 0.011841106 -390.12805 0 2079600 -390.12805 -390.12805 0.00054393167 0.0046542494 -0.00055739173 -0.0024650627 -390.12805 0 2079700 -390.12805 -390.12805 -1.175526e-05 -1.2989118e-06 -5.7996912e-06 -2.8167177e-05 -390.12805 0 2079800 -390.12805 -390.12805 -4.3648798e-06 -4.4130073e-06 -7.1515223e-06 -1.5301099e-06 -390.12805 0 2079900 -390.12805 -390.12805 -3.4288384e-10 -8.4842594e-09 -6.0544886e-09 1.3510096e-08 -390.12805 0 2080000 -390.12805 -390.12805 1.0055853e-08 9.7988894e-09 8.6682975e-09 1.1700372e-08 -390.12805 0 2080056 -390.12805 -390.12805 -1.4021146e-09 -2.0400952e-09 -1.4812458e-10 -2.0181242e-09 -390.12805 0 Loop time of 1.30379 on 1 procs for 1300 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.122213958 -390.128049827 -390.128049827 Force two-norm initial, final = 0.7215 4.2119e-12 Force max component initial, final = 0.646406 2.43421e-12 Final line search alpha, max atom move = 1 2.43421e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 87.85 Neigh | 0.030822 | 0.030822 | 0.030822 | 0.0 | 2.36 Comm | 0.03148 | 0.03148 | 0.03148 | 0.0 | 2.41 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.10 Other | | 0.09454 | | | 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: 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 = 70 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 : 2080056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080056 -390.08482 -390.08482 330.34147 250.64827 84.575314 655.80082 -390.08482 0 2080100 -390.0924 -390.0924 -37.32321 -66.977015 -55.413028 10.420414 -390.0924 0 2080200 -390.09309 -390.09309 -2.6593523 -5.3619184 -3.2837334 0.66759499 -390.09309 0 2080300 -390.0931 -390.0931 -1.6757106 -1.5689852 -0.77651998 -2.6816265 -390.0931 0 2080400 -390.09311 -390.09311 -0.2734767 0.17409759 -0.76804042 -0.22648727 -390.09311 0 2080500 -390.09311 -390.09311 0.50957726 0.44020992 0.33144768 0.75707416 -390.09311 0 2080600 -390.09311 -390.09311 -0.006576763 0.047887885 -0.019147285 -0.048470889 -390.09311 0 2080700 -390.09311 -390.09311 0.038658761 0.053385422 -0.034757201 0.097348063 -390.09311 0 2080800 -390.09311 -390.09311 0.0047997673 0.0041351103 0.0070563574 0.0032078343 -390.09311 0 2080900 -390.09311 -390.09311 0.00027022802 -0.00068054473 0.00026670086 0.0012245279 -390.09311 0 2081000 -390.09311 -390.09311 9.2174043e-06 -6.3437557e-05 6.3032462e-05 2.8057308e-05 -390.09311 0 2081100 -390.09311 -390.09311 1.1584173e-06 -5.5495443e-06 1.0141091e-05 -1.1162947e-06 -390.09311 0 2081200 -390.09311 -390.09311 -1.3225077e-09 -4.2253311e-11 -5.165698e-09 1.2404283e-09 -390.09311 0 2081300 -390.09311 -390.09311 -1.2049207e-09 -2.4032797e-09 -1.8354054e-09 6.2392288e-10 -390.09311 0 2081346 -390.09311 -390.09311 5.1405322e-09 7.0388002e-09 6.3760758e-09 2.0067207e-09 -390.09311 0 Loop time of 1.36405 on 1 procs for 1290 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.084815141 -390.093105677 -390.093105677 Force two-norm initial, final = 0.873205 1.19634e-11 Force max component initial, final = 0.78254 8.4045e-12 Final line search alpha, max atom move = 1 8.4045e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1546 | 1.1546 | 1.1546 | 0.0 | 84.64 Neigh | 0.051601 | 0.051601 | 0.051601 | 0.0 | 3.78 Comm | 0.033557 | 0.033557 | 0.033557 | 0.0 | 2.46 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.10 Other | | 0.1228 | | | 9.00 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081346 -390.06866 -390.06866 340.68752 281.92167 72.885059 667.25584 -390.06866 0 2081400 -390.07636 -390.07636 -11.769515 -24.551719 9.9873961 -20.744223 -390.07636 0 2081500 -390.07681 -390.07681 1.3552437 3.3944925 4.215432 -3.5441934 -390.07681 0 2081600 -390.07682 -390.07682 1.3872964 4.2091695 -1.4069847 1.3597043 -390.07682 0 2081700 -390.07682 -390.07682 -0.34801985 -1.108457 0.34433645 -0.27993899 -390.07682 0 2081800 -390.07682 -390.07682 -0.1976375 -0.39137181 0.11856709 -0.32010778 -390.07682 0 2081900 -390.07682 -390.07682 -0.028261668 -0.027571576 -0.050135609 -0.0070778201 -390.07682 0 2082000 -390.07682 -390.07682 -0.085336447 -0.086713813 -0.17900653 0.0097109997 -390.07682 0 2082100 -390.07682 -390.07682 -0.015567427 -0.011894375 -0.024268266 -0.010539638 -390.07682 0 2082200 -390.07682 -390.07682 -0.0017411874 -0.0021075238 -0.0018011226 -0.0013149159 -390.07682 0 2082300 -390.07682 -390.07682 -2.009629e-05 -2.5419503e-05 -1.0742768e-05 -2.4126599e-05 -390.07682 0 2082400 -390.07682 -390.07682 -2.3592382e-08 4.28657e-07 -2.1718516e-07 -2.8224899e-07 -390.07682 0 2082500 -390.07682 -390.07682 1.6236234e-08 1.300272e-08 2.0536539e-08 1.5169442e-08 -390.07682 0 2082600 -390.07682 -390.07682 1.05406e-08 2.685634e-09 2.1388364e-08 7.5478017e-09 -390.07682 0 2082607 -390.07682 -390.07682 -9.0853588e-09 -1.7208716e-08 -1.5386616e-09 -8.5086984e-09 -390.07682 0 Loop time of 1.23465 on 1 procs for 1261 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.068657231 -390.076818545 -390.076818545 Force two-norm initial, final = 0.892894 2.46541e-11 Force max component initial, final = 0.796835 2.05631e-11 Final line search alpha, max atom move = 1 2.05631e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 86.16 Neigh | 0.045149 | 0.045149 | 0.045149 | 0.0 | 3.66 Comm | 0.031461 | 0.031461 | 0.031461 | 0.0 | 2.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.10 Other | | 0.09266 | | | 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: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082607 -390.06979 -390.06979 254.65201 229.07913 31.468487 503.40841 -390.06979 0 2082700 -390.07408 -390.07408 -3.7702484 -3.3584648 -4.29218 -3.6601005 -390.07408 0 2082800 -390.07417 -390.07417 -0.21899648 -1.1570071 -0.10188068 0.60189832 -390.07417 0 2082900 -390.07417 -390.07417 0.063677523 0.016409442 0.10398536 0.070637766 -390.07417 0 2082966 -390.07417 -390.07417 0.057636345 0.055862073 0.061591393 0.055455568 -390.07417 0 Loop time of 0.430971 on 1 procs for 359 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.069786739 -390.074171436 -390.074171436 Force two-norm initial, final = 0.678794 0.000137444 Force max component initial, final = 0.601668 7.36639e-05 Final line search alpha, max atom move = 1 7.36639e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33826 | 0.33826 | 0.33826 | 0.0 | 78.49 Neigh | 0.041497 | 0.041497 | 0.041497 | 0.0 | 9.63 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 6.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.07 Other | | 0.02484 | | | 5.76 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 = 76 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 : 2082966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082966 -390.07482 -390.07482 145.30349 144.98235 -12.141525 303.06965 -390.07482 0 2083000 -390.07622 -390.07622 6.1048211 33.371849 -22.890279 7.8328935 -390.07622 0 2083100 -390.07634 -390.07634 -50.584527 -77.586356 -53.836827 -20.330398 -390.07634 0 2083200 -390.07635 -390.07635 0.45643655 0.23685199 0.77257914 0.35987852 -390.07635 0 2083300 -390.07635 -390.07635 0.23085063 0.033709963 0.56690902 0.091932917 -390.07635 0 2083303 -390.07635 -390.07635 -0.076535499 -0.0076425023 -0.17609314 -0.045870854 -390.07635 0 Loop time of 0.365295 on 1 procs for 337 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.074823962 -390.076349011 -390.076349011 Force two-norm initial, final = 0.412035 0.000266241 Force max component initial, final = 0.362433 0.000210675 Final line search alpha, max atom move = 1 0.000210675 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31159 | 0.31159 | 0.31159 | 0.0 | 85.30 Neigh | 0.019693 | 0.019693 | 0.019693 | 0.0 | 5.39 Comm | 0.0090802 | 0.0090802 | 0.0090802 | 0.0 | 2.49 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.09 Other | | 0.02451 | | | 6.71 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 = 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 : 2083303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083303 -390.07797 -390.07797 55.835294 79.215682 -40.943951 129.23415 -390.07797 0 2083400 -390.07824 -390.07824 -3.1459646 1.7775448 -3.8994859 -7.3159525 -390.07824 0 2083500 -390.07824 -390.07824 -0.12055555 0.75135577 -0.27686141 -0.836161 -390.07824 0 2083600 -390.07824 -390.07824 0.026527891 -0.14106241 0.06333809 0.15730799 -390.07824 0 2083700 -390.07824 -390.07824 0.017587617 0.0021544144 0.017914269 0.032694168 -390.07824 0 2083800 -390.07824 -390.07824 0.010036326 0.02504617 -0.016994376 0.022057185 -390.07824 0 2083896 -390.07824 -390.07824 0.0048280302 0.00748868 0.0024473033 0.0045481072 -390.07824 0 Loop time of 0.575058 on 1 procs for 593 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 = -390.077968549 -390.078242322 -390.078242322 Force two-norm initial, final = 0.191697 1.09507e-05 Force max component initial, final = 0.154596 8.95856e-06 Final line search alpha, max atom move = 1 8.95856e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49823 | 0.49823 | 0.49823 | 0.0 | 86.64 Neigh | 0.012958 | 0.012958 | 0.012958 | 0.0 | 2.25 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 2.67 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.10 Other | | 0.04784 | | | 8.32 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 = 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 : 2083896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083896 -390.07789 -390.07789 -8.521609 46.885151 -52.076888 -20.37309 -390.07789 0 2083900 -390.07789 -390.07789 6.5570521 5.1780631 8.0393542 6.4537389 -390.07789 0 2084000 -390.0779 -390.0779 0.50746057 0.75843711 0.50502039 0.25892421 -390.0779 0 2084100 -390.0779 -390.0779 0.13593878 0.26636756 0.36249246 -0.22104367 -390.0779 0 2084200 -390.0779 -390.0779 0.10159811 0.12519144 0.12597642 0.053626468 -390.0779 0 2084300 -390.0779 -390.0779 -0.0088505735 -0.028842425 -0.017820193 0.020110897 -390.0779 0 2084315 -390.0779 -390.0779 0.054774345 0.057545808 0.019915694 0.086861533 -390.0779 0 Loop time of 0.542706 on 1 procs for 419 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.077889096 -390.077900255 -390.077900255 Force two-norm initial, final = 0.0875032 0.000127556 Force max component initial, final = 0.0623044 0.000103921 Final line search alpha, max atom move = 1 0.000103921 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48942 | 0.48942 | 0.48942 | 0.0 | 90.18 Neigh | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.27 Comm | 0.0097532 | 0.0097532 | 0.0097532 | 0.0 | 1.80 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04153 | | | 7.65 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 = 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 : 2084315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084315 -390.07509 -390.07509 -78.360948 3.0648721 -65.013042 -173.13467 -390.07509 0 2084400 -390.07558 -390.07558 -1.7291398 -2.3657694 -2.9344825 0.11283265 -390.07558 0 2084500 -390.07558 -390.07558 0.21364065 -0.87022547 0.65942004 0.85172739 -390.07558 0 2084600 -390.07558 -390.07558 -0.96589321 -0.6432965 -0.89944805 -1.3549351 -390.07558 0 2084700 -390.07558 -390.07558 -0.0017543432 0.0041946327 0.025133627 -0.034591289 -390.07558 0 2084800 -390.07558 -390.07558 -0.050350423 -0.021462267 -0.073244622 -0.056344382 -390.07558 0 2084900 -390.07558 -390.07558 0.01201543 0.023345207 -0.0022143477 0.01491543 -390.07558 0 2084938 -390.07558 -390.07558 0.037521677 0.025150619 0.053540241 0.033874172 -390.07558 0 Loop time of 0.733549 on 1 procs for 623 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.075088994 -390.075584392 -390.075584392 Force two-norm initial, final = 0.226753 8.27476e-05 Force max component initial, final = 0.207133 6.40462e-05 Final line search alpha, max atom move = 1 6.40462e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62462 | 0.62462 | 0.62462 | 0.0 | 85.15 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 2.51 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 3.90 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.06112 | | | 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 = 42 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 : 2084938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084938 -390.07198 -390.07198 -175.07623 -81.816619 -93.582014 -349.83007 -390.07198 0 2085000 -390.07406 -390.07406 11.404808 1.3253062 40.327247 -7.4381301 -390.07406 0 2085100 -390.07413 -390.07413 -0.32970391 -0.75661229 -0.44893003 0.21643059 -390.07413 0 2085200 -390.07413 -390.07413 -0.32505951 0.098750025 0.11805156 -1.1919801 -390.07413 0 2085300 -390.07413 -390.07413 0.21090168 0.40907762 -0.22351805 0.44714548 -390.07413 0 2085400 -390.07413 -390.07413 0.045829122 -0.038113404 0.00062078696 0.17497998 -390.07413 0 2085500 -390.07413 -390.07413 0.057542749 0.034777156 0.010124385 0.12772671 -390.07413 0 2085600 -390.07413 -390.07413 -0.0084212394 -0.011464408 -0.011861162 -0.0019381477 -390.07413 0 2085616 -390.07413 -390.07413 0.0028192491 0.0015913233 0.0023345171 0.0045319068 -390.07413 0 Loop time of 0.882379 on 1 procs for 678 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.071982526 -390.074128391 -390.074128391 Force two-norm initial, final = 0.454792 7.26e-06 Force max component initial, final = 0.418453 5.42067e-06 Final line search alpha, max atom move = 1 5.42067e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72922 | 0.72922 | 0.72922 | 0.0 | 82.64 Neigh | 0.041405 | 0.041405 | 0.041405 | 0.0 | 4.69 Comm | 0.021262 | 0.021262 | 0.021262 | 0.0 | 2.41 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.09 Other | | 0.08953 | | | 10.15 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 = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085616 -390.07501 -390.07501 -284.43496 -173.68473 -131.22278 -548.39737 -390.07501 0 2085700 -390.08049 -390.08049 28.918555 -0.72345823 42.699311 44.779813 -390.08049 0 2085800 -390.08063 -390.08063 -0.57974473 0.32456561 -0.35264107 -1.7111587 -390.08063 0 2085900 -390.08063 -390.08063 0.76186302 1.3531034 0.50630421 0.42618143 -390.08063 0 2086000 -390.08063 -390.08063 -0.051317761 -0.042809912 -0.085235871 -0.025907498 -390.08063 0 2086100 -390.08063 -390.08063 -0.0055248852 -0.018011055 -0.0048106381 0.0062470373 -390.08063 0 2086200 -390.08063 -390.08063 0.0027320057 0.0038839866 0.002848576 0.0014634544 -390.08063 0 2086300 -390.08063 -390.08063 -2.6798614e-05 8.5109547e-06 1.7901991e-05 -0.00010680879 -390.08063 0 2086400 -390.08063 -390.08063 -4.1279951e-08 -2.1652204e-07 -3.541e-07 4.4678219e-07 -390.08063 0 2086474 -390.08063 -390.08063 6.4040469e-10 3.6327096e-09 -4.3158705e-10 -1.2799085e-09 -390.08063 0 Loop time of 0.90269 on 1 procs for 858 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 = -390.075010888 -390.080631798 -390.080631798 Force two-norm initial, final = 0.721444 9.53916e-12 Force max component initial, final = 0.655703 4.3408e-12 Final line search alpha, max atom move = 1 4.3408e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76257 | 0.76257 | 0.76257 | 0.0 | 84.48 Neigh | 0.039049 | 0.039049 | 0.039049 | 0.0 | 4.33 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.11 Other | | 0.07396 | | | 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: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 82 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 : 2086474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086474 -390.09591 -390.09591 -390.5212 -251.74439 -170.33312 -749.4861 -390.09591 0 2086500 -390.10433 -390.10433 -14.509838 -68.921502 73.164624 -47.772634 -390.10433 0 2086600 -390.10605 -390.10605 2.9747096 1.4143344 4.8781686 2.6316257 -390.10605 0 2086700 -390.10608 -390.10608 0.26596206 0.072981492 0.14044383 0.58446085 -390.10608 0 2086800 -390.10608 -390.10608 0.41429451 0.85679964 0.44661469 -0.060530805 -390.10608 0 2086900 -390.10608 -390.10608 -0.036813701 -0.043791506 -0.037619218 -0.029030377 -390.10608 0 2087000 -390.10608 -390.10608 0.0027837232 0.03995191 -0.019444774 -0.012155966 -390.10608 0 2087100 -390.10608 -390.10608 -0.00099222315 -0.00059860646 -0.0020376521 -0.00034041092 -390.10608 0 2087180 -390.10608 -390.10608 5.3409155e-09 -1.0605325e-07 7.1265786e-08 5.0810207e-08 -390.10608 0 Loop time of 0.976552 on 1 procs for 706 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -390.095909836 -390.106081213 -390.106081213 Force two-norm initial, final = 0.98748 6.93299e-09 Force max component initial, final = 0.8955 1.58758e-09 Final line search alpha, max atom move = 0.5 7.93789e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79729 | 0.79729 | 0.79729 | 0.0 | 81.64 Neigh | 0.049732 | 0.049732 | 0.049732 | 0.0 | 5.09 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 3.97 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.08 Other | | 0.08984 | | | 9.20 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 106 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 : 2087180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087180 -390.1451 -390.1451 -430.27338 -275.35003 -175.58023 -839.88988 -390.1451 0 2087200 -390.15388 -390.15388 -32.119689 -96.219953 -34.125172 33.986059 -390.15388 0 2087300 -390.15562 -390.15562 32.655242 11.301641 18.504748 68.159336 -390.15562 0 2087400 -390.15567 -390.15567 1.3772141 0.81503029 2.2878836 1.0287285 -390.15567 0 2087500 -390.15567 -390.15567 -0.18808953 -0.25848986 -0.24640635 -0.059372377 -390.15567 0 2087600 -390.15567 -390.15567 -0.0062947797 -0.00021696729 -0.021257741 0.0025903691 -390.15567 0 2087700 -390.15567 -390.15567 -0.0081322878 -0.010156823 -0.0022845397 -0.0119555 -390.15567 0 2087800 -390.15567 -390.15567 -0.0011913128 -0.00029579698 -0.0039877328 0.00070959144 -390.15567 0 2087900 -390.15567 -390.15567 5.6250594e-05 4.0588397e-05 -1.7067186e-06 0.0001298701 -390.15567 0 2088000 -390.15567 -390.15567 1.4096128e-09 -1.8534344e-08 4.823183e-08 -2.5468647e-08 -390.15567 0 2088050 -390.15567 -390.15567 1.8888499e-09 -3.5470913e-09 1.1423254e-08 -2.2096135e-09 -390.15567 0 Loop time of 1.01028 on 1 procs for 870 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.145103628 -390.155670323 -390.155670323 Force two-norm initial, final = 1.10058 1.61912e-11 Force max component initial, final = 1.00255 1.36239e-11 Final line search alpha, max atom move = 1 1.36239e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87139 | 0.87139 | 0.87139 | 0.0 | 86.25 Neigh | 0.042707 | 0.042707 | 0.042707 | 0.0 | 4.23 Comm | 0.024386 | 0.024386 | 0.024386 | 0.0 | 2.41 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.09 Other | | 0.07069 | | | 7.00 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088050 -390.21455 -390.21455 -374.98714 -233.49879 -131.65053 -759.8121 -390.21455 0 2088100 -390.2215 -390.2215 -0.84398694 -16.097672 -8.9629815 22.528692 -390.2215 0 2088200 -390.22177 -390.22177 -0.09595491 -0.71109963 -0.042000381 0.46523528 -390.22177 0 2088300 -390.22178 -390.22178 0.25567097 0.47504825 0.4110514 -0.11908674 -390.22178 0 2088400 -390.22178 -390.22178 -0.027608075 0.023285912 -0.037154728 -0.068955408 -390.22178 0 2088500 -390.22178 -390.22178 -0.031938976 -0.036382234 -0.060289065 0.00085436975 -390.22178 0 2088600 -390.22178 -390.22178 -0.0032716627 0.0040110342 -0.008064472 -0.0057615504 -390.22178 0 2088700 -390.22178 -390.22178 -0.00025685242 -0.00038728307 -0.00047047233 8.7198134e-05 -390.22178 0 2088800 -390.22178 -390.22178 -0.0001864486 -0.00018154999 -0.00010623504 -0.00027156076 -390.22178 0 2088900 -390.22178 -390.22178 3.7591095e-09 -2.7407252e-08 2.725497e-08 1.1429611e-08 -390.22178 0 2089000 -390.22178 -390.22178 1.404115e-09 3.1772662e-09 1.7805406e-09 -7.4546179e-10 -390.22178 0 2089065 -390.22178 -390.22178 -1.2675262e-11 -8.3164282e-10 -8.7742207e-10 1.6710391e-09 -390.22178 0 Loop time of 1.01816 on 1 procs for 1015 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.214553538 -390.221775677 -390.221775677 Force two-norm initial, final = 0.986346 3.23554e-12 Force max component initial, final = 0.906168 1.99276e-12 Final line search alpha, max atom move = 1 1.99276e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88176 | 0.88176 | 0.88176 | 0.0 | 86.60 Neigh | 0.030138 | 0.030138 | 0.030138 | 0.0 | 2.96 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.07888 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 74 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 : 2089065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089065 -390.28875 -390.28875 -276.7419 -155.31065 -73.432996 -601.48204 -390.28875 0 2089100 -390.29265 -390.29265 -10.167025 -40.498549 17.777472 -7.7799981 -390.29265 0 2089200 -390.29286 -390.29286 0.20284118 -0.17418075 -0.067502157 0.85020646 -390.29286 0 2089300 -390.29286 -390.29286 0.15452029 -0.37018912 -0.20948903 1.043239 -390.29286 0 2089400 -390.29286 -390.29286 -0.45053559 -0.64984723 -0.21060149 -0.49115806 -390.29286 0 2089500 -390.29286 -390.29286 0.001573069 0.0027863138 0.0041897696 -0.0022568764 -390.29286 0 2089541 -390.29286 -390.29286 -0.0075445389 -0.0091885898 -0.0073146715 -0.0061303552 -390.29286 0 Loop time of 0.451541 on 1 procs for 476 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 = -390.288747991 -390.292862481 -390.292862481 Force two-norm initial, final = 0.768258 2.29072e-05 Force max component initial, final = 0.716903 1.0948e-05 Final line search alpha, max atom move = 1 1.0948e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37868 | 0.37868 | 0.37868 | 0.0 | 83.86 Neigh | 0.023971 | 0.023971 | 0.023971 | 0.0 | 5.31 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 2.84 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.10 Other | | 0.03552 | | | 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 58 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 : 2089541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089541 -390.3577 -390.3577 -167.97803 -43.09336 -27.655867 -433.18485 -390.3577 0 2089600 -390.35981 -390.35981 7.940453 10.707828 5.3561387 7.7573924 -390.35981 0 2089700 -390.35984 -390.35984 0.060939882 0.60204901 -0.010541429 -0.40868794 -390.35984 0 2089800 -390.35984 -390.35984 0.79437323 1.5349874 -0.15454908 1.0026814 -390.35984 0 2089900 -390.35984 -390.35984 0.062450416 0.16001869 -0.035564742 0.062897302 -390.35984 0 2090000 -390.35984 -390.35984 -0.044779336 -0.053347543 -0.040826646 -0.04016382 -390.35984 0 2090100 -390.35984 -390.35984 -0.04954657 -0.033173707 -0.036601584 -0.07886442 -390.35984 0 2090200 -390.35984 -390.35984 -0.004639991 0.0049671062 -0.036133032 0.017245953 -390.35984 0 2090300 -390.35984 -390.35984 -0.0096665092 -0.0077600516 -0.0096826916 -0.011556784 -390.35984 0 2090400 -390.35984 -390.35984 8.0678179e-05 8.3260066e-05 6.2697726e-05 9.6076745e-05 -390.35984 0 2090500 -390.35984 -390.35984 -3.9157085e-06 -9.6406963e-07 3.1149018e-06 -1.3897958e-05 -390.35984 0 2090600 -390.35984 -390.35984 1.0585784e-08 -8.4872807e-08 5.5944534e-08 6.0685627e-08 -390.35984 0 2090700 -390.35984 -390.35984 5.1433774e-09 1.5930038e-08 -4.0816514e-09 3.5817459e-09 -390.35984 0 2090771 -390.35984 -390.35984 -4.2445012e-09 -1.1044482e-08 2.3383505e-09 -4.0273718e-09 -390.35984 0 Loop time of 1.31796 on 1 procs for 1230 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.357701097 -390.359837916 -390.359837916 Force two-norm initial, final = 0.538125 1.50308e-11 Force max component initial, final = 0.516112 1.31552e-11 Final line search alpha, max atom move = 1 1.31552e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 88.64 Neigh | 0.023843 | 0.023843 | 0.023843 | 0.0 | 1.81 Comm | 0.030952 | 0.030952 | 0.030952 | 0.0 | 2.35 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.10 Other | | 0.09342 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 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 : 2090771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090771 -390.41614 -390.41614 -84.424461 76.402856 -12.836537 -316.8397 -390.41614 0 2090800 -390.41736 -390.41736 10.790675 7.5236773 16.964214 7.8841348 -390.41736 0 2090900 -390.41744 -390.41744 -0.19909439 -0.45706877 0.15432827 -0.29454267 -390.41744 0 2091000 -390.41744 -390.41744 -0.53254102 -0.64552589 -0.74062612 -0.21147105 -390.41744 0 2091100 -390.41744 -390.41744 0.18681546 0.28247648 0.28747452 -0.0095046174 -390.41744 0 2091200 -390.41744 -390.41744 -0.0002858341 0.074475763 -0.00064817275 -0.074685092 -390.41744 0 2091300 -390.41744 -390.41744 -0.010715878 -0.02073354 0.014900432 -0.026314528 -390.41744 0 2091400 -390.41744 -390.41744 -0.0073185131 0.00031391076 -0.0089068985 -0.013362551 -390.41744 0 2091500 -390.41744 -390.41744 -0.00031178081 0.00010755865 0.00040534071 -0.0014482418 -390.41744 0 2091559 -390.41744 -390.41744 3.5532532e-07 -9.133622e-08 -6.8338566e-08 1.2256507e-06 -390.41744 0 Loop time of 1.24744 on 1 procs for 788 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.416140395 -390.417440416 -390.417440416 Force two-norm initial, final = 0.402968 1.80295e-09 Force max component initial, final = 0.377412 1.46022e-09 Final line search alpha, max atom move = 1 1.46022e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 84.34 Neigh | 0.056846 | 0.056846 | 0.056846 | 0.0 | 4.56 Comm | 0.036373 | 0.036373 | 0.036373 | 0.0 | 2.92 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1011 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 54 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 : 2091559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091559 -390.46489 -390.46489 -127.55522 29.148629 -42.705106 -369.10919 -390.46489 0 2091600 -390.46704 -390.46704 0.27048775 -5.644388 5.3369043 1.1189469 -390.46704 0 2091700 -390.46718 -390.46718 1.2757911 1.7062865 -2.2977913 4.4188781 -390.46718 0 2091800 -390.46718 -390.46718 0.011483223 -0.029791745 -0.025517943 0.089759358 -390.46718 0 2091900 -390.46718 -390.46718 0.012514897 -0.012155719 -0.0050115203 0.054711931 -390.46718 0 2092000 -390.46718 -390.46718 0.00057670214 -0.0033543299 0.012265766 -0.0071813298 -390.46718 0 2092100 -390.46718 -390.46718 -0.0031484882 0.00018327453 -0.011975818 0.0023470793 -390.46718 0 2092200 -390.46718 -390.46718 0.0034502718 0.0043069748 0.0014867678 0.0045570727 -390.46718 0 2092300 -390.46718 -390.46718 -0.0011072775 -0.00073297652 -9.4319928e-05 -0.002494536 -390.46718 0 2092400 -390.46718 -390.46718 6.5135156e-06 1.459376e-05 -2.7396029e-06 7.6863891e-06 -390.46718 0 2092500 -390.46718 -390.46718 -5.3663437e-07 -4.6186154e-07 -4.7213672e-07 -6.7590486e-07 -390.46718 0 2092574 -390.46718 -390.46718 -8.3269681e-09 -9.8184624e-09 -4.5189932e-09 -1.0643449e-08 -390.46718 0 Loop time of 1.18884 on 1 procs for 1015 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.464885653 -390.467178823 -390.467178823 Force two-norm initial, final = 0.461894 1.89016e-11 Force max component initial, final = 0.439623 1.26785e-11 Final line search alpha, max atom move = 1 1.26785e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 85.51 Neigh | 0.033864 | 0.033864 | 0.033864 | 0.0 | 2.85 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 3.81 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.10 Other | | 0.09173 | | | 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 74 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 : 2092574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092574 -390.51406 -390.51406 -316.48947 -143.30929 -139.34752 -666.81161 -390.51406 0 2092600 -390.52433 -390.52433 -363.86011 -257.68015 -434.49195 -399.40822 -390.52433 0 2092700 -390.52604 -390.52604 -48.211001 -66.099976 -49.471876 -29.061152 -390.52604 0 2092800 -390.52613 -390.52613 -10.872972 -13.671505 -14.104183 -4.843229 -390.52613 0 2092900 -390.52613 -390.52613 0.14557756 0.31033814 2.15606 -2.0296654 -390.52613 0 2093000 -390.52614 -390.52614 1.2928487 1.6083213 0.88125601 1.3889688 -390.52614 0 2093100 -390.52614 -390.52614 -0.0046926657 -0.020747872 -0.010425034 0.017094909 -390.52614 0 2093200 -390.52614 -390.52614 0.0072007473 0.040537704 -0.013579962 -0.0053555007 -390.52614 0 2093300 -390.52614 -390.52614 0.037399573 0.048601711 0.039613956 0.023983051 -390.52614 0 2093400 -390.52614 -390.52614 -3.0288365e-06 -5.322621e-06 -3.7747992e-05 3.3984104e-05 -390.52614 0 2093500 -390.52614 -390.52614 -3.5772546e-06 -3.0808183e-06 -4.2807123e-06 -3.3702331e-06 -390.52614 0 2093578 -390.52614 -390.52614 4.6884658e-09 -3.7389436e-08 4.1071884e-08 1.038295e-08 -390.52614 0 Loop time of 1.62072 on 1 procs for 1004 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514064177 -390.52613744 -390.52613744 Force two-norm initial, final = 0.859723 1.96641e-10 Force max component initial, final = 0.794001 4.88636e-11 Final line search alpha, max atom move = 1 4.88636e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2081 | 1.2081 | 1.2081 | 0.0 | 74.54 Neigh | 0.28071 | 0.28071 | 0.28071 | 0.0 | 17.32 Comm | 0.034977 | 0.034977 | 0.034977 | 0.0 | 2.16 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.07 Other | | 0.09561 | | | 5.90 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: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 333 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093578 -390.59585 -390.59585 -384.0025 -180.3736 -166.11605 -805.51786 -390.59585 0 2093600 -390.60649 -390.60649 -41.573651 -73.407604 -54.358659 3.0453111 -390.60649 0 2093700 -390.60786 -390.60786 -19.205076 5.9574819 -28.190002 -35.382707 -390.60786 0 2093800 -390.60792 -390.60792 0.47573106 0.73304561 0.045618602 0.64852897 -390.60792 0 2093900 -390.60792 -390.60792 0.2513562 -0.080879551 1.3730407 -0.53809251 -390.60792 0 2094000 -390.60792 -390.60792 0.046909555 0.06610866 0.092003702 -0.017383697 -390.60792 0 2094100 -390.60792 -390.60792 0.0072225605 0.016036095 -0.0080797509 0.013711338 -390.60792 0 2094200 -390.60792 -390.60792 0.018870667 0.024275936 0.016696949 0.015639118 -390.60792 0 2094253 -390.60792 -390.60792 -0.0022217012 -0.001135653 -0.0015970613 -0.0039323894 -390.60792 0 Loop time of 0.734626 on 1 procs for 675 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.595849315 -390.607917688 -390.607917688 Force two-norm initial, final = 1.03722 1.82573e-05 Force max component initial, final = 0.958314 5.12934e-06 Final line search alpha, max atom move = 1 5.12934e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58786 | 0.58786 | 0.58786 | 0.0 | 80.02 Neigh | 0.053512 | 0.053512 | 0.053512 | 0.0 | 7.28 Comm | 0.030718 | 0.030718 | 0.030718 | 0.0 | 4.18 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.09 Other | | 0.06176 | | | 8.41 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094253 -390.68088 -390.68088 -278.06405 -149.78891 -93.280431 -591.1228 -390.68088 0 2094300 -390.68504 -390.68504 2.7058009 -9.500299 18.330985 -0.71328299 -390.68504 0 2094400 -390.68528 -390.68528 -0.86917416 0.80057055 -4.0424322 0.63433922 -390.68528 0 2094500 -390.68529 -390.68529 -1.7717093 -2.1647692 -0.89333561 -2.257023 -390.68529 0 2094600 -390.68529 -390.68529 -0.59274824 -0.3866288 -1.0446633 -0.34695264 -390.68529 0 2094700 -390.68529 -390.68529 -0.13951611 -0.14688657 -0.087168504 -0.18449327 -390.68529 0 2094800 -390.68529 -390.68529 -0.073933852 -0.13740285 0.063677904 -0.14807661 -390.68529 0 2094900 -390.68529 -390.68529 -0.043580203 -0.027761528 -0.055342287 -0.047636794 -390.68529 0 2095000 -390.68529 -390.68529 0.013433695 0.028469271 -0.00065589669 0.01248771 -390.68529 0 2095100 -390.68529 -390.68529 0.0010900296 5.2592242e-05 -0.0018560125 0.005073509 -390.68529 0 2095200 -390.68529 -390.68529 -7.911179e-05 0.0017876875 -0.00032396008 -0.0017010628 -390.68529 0 2095300 -390.68529 -390.68529 0.0011919473 0.0031101336 -0.00082772062 0.0012934291 -390.68529 0 2095376 -390.68529 -390.68529 -8.9702043e-05 -1.9577869e-05 0.00034933653 -0.00059886479 -390.68529 0 Loop time of 1.15994 on 1 procs for 1123 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.680875582 -390.685288705 -390.685288705 Force two-norm initial, final = 0.756247 8.32293e-07 Force max component initial, final = 0.702755 7.12114e-07 Final line search alpha, max atom move = 1 7.12114e-07 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96564 | 0.96564 | 0.96564 | 0.0 | 83.25 Neigh | 0.048917 | 0.048917 | 0.048917 | 0.0 | 4.22 Comm | 0.028339 | 0.028339 | 0.028339 | 0.0 | 2.44 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.02 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.10 Other | | 0.1157 | | | 9.97 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 96 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 : 2095376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095376 -390.7387 -390.7387 -205.88629 -171.6848 -48.347364 -397.6267 -390.7387 0 2095400 -390.74011 -390.74011 10.571634 14.311919 -8.3459287 25.748911 -390.74011 0 2095500 -390.7403 -390.7403 2.1067163 0.45245667 2.1942244 3.6734679 -390.7403 0 2095600 -390.7403 -390.7403 0.58606586 -0.16044393 0.68324976 1.2353918 -390.7403 0 2095700 -390.7403 -390.7403 0.43118791 0.61908167 0.58058088 0.093901186 -390.7403 0 2095800 -390.7403 -390.7403 0.015389346 -0.077085979 0.085005239 0.038248778 -390.7403 0 2095900 -390.7403 -390.7403 -0.012475829 0.007206246 -0.053063813 0.0084300793 -390.7403 0 2096000 -390.7403 -390.7403 -1.6727918e-05 -9.70609e-05 0.00013179664 -8.4919495e-05 -390.7403 0 2096008 -390.7403 -390.7403 -0.0013902068 -0.0015034305 -0.00083857291 -0.001828617 -390.7403 0 Loop time of 0.634654 on 1 procs for 632 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.738702869 -390.740304275 -390.740304275 Force two-norm initial, final = 0.529472 2.98798e-06 Force max component initial, final = 0.472542 2.17338e-06 Final line search alpha, max atom move = 1 2.17338e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55069 | 0.55069 | 0.55069 | 0.0 | 86.77 Neigh | 0.022092 | 0.022092 | 0.022092 | 0.0 | 3.48 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 2.50 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.04522 | | | 7.12 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: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 2096008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096008 -390.7685 -390.7685 -123.14073 -139.3068 -9.7666259 -220.34875 -390.7685 0 2096100 -390.7689 -390.7689 -1.0983157 0.23806607 -2.3376198 -1.1953932 -390.7689 0 2096200 -390.76891 -390.76891 -0.37348344 -1.0386208 -0.16506747 0.083237987 -390.76891 0 2096300 -390.76891 -390.76891 -0.089213139 -0.049376114 -0.11709085 -0.10117246 -390.76891 0 2096400 -390.76891 -390.76891 -0.023680736 -0.00055057035 -0.02233006 -0.048161578 -390.76891 0 2096500 -390.76891 -390.76891 -0.002227108 -0.0034511813 -0.0011370567 -0.0020930862 -390.76891 0 2096513 -390.76891 -390.76891 -0.00020786335 0.0054063784 -0.0059296085 -0.00010035989 -390.76891 0 Loop time of 0.49741 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.768503992 -390.768906213 -390.768906213 Force two-norm initial, final = 0.313981 9.66067e-06 Force max component initial, final = 0.261795 7.04297e-06 Final line search alpha, max atom move = 1 7.04297e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41547 | 0.41547 | 0.41547 | 0.0 | 83.53 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 5.22 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 2.91 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.10 Other | | 0.04087 | | | 8.22 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: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 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 : 2096513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096513 -390.77332 -390.77332 -20.383174 -56.510391 30.26535 -34.904481 -390.77332 0 2096600 -390.77333 -390.77333 0.93097879 0.61930265 1.8351365 0.33849718 -390.77333 0 2096700 -390.77333 -390.77333 0.93013553 1.9383104 -0.63210115 1.4841974 -390.77333 0 2096800 -390.77333 -390.77333 0.02938895 -0.024790207 0.092547424 0.020409631 -390.77333 0 2096900 -390.77333 -390.77333 6.2958157e-05 -0.0021023775 0.00036527975 0.0019259722 -390.77333 0 2097000 -390.77333 -390.77333 -3.7330315e-06 -4.3657482e-06 -3.8218616e-06 -3.0114846e-06 -390.77333 0 2097100 -390.77333 -390.77333 3.4822418e-08 -5.6683806e-08 6.1311036e-08 9.9840024e-08 -390.77333 0 2097159 -390.77333 -390.77333 1.2462384e-09 7.6095635e-10 1.0770588e-10 2.8700529e-09 -390.77333 0 Loop time of 1.01621 on 1 procs for 646 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.773322074 -390.773334464 -390.773334464 Force two-norm initial, final = 0.0869927 5.35957e-12 Force max component initial, final = 0.0671292 3.40938e-12 Final line search alpha, max atom move = 1 3.40938e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94835 | 0.94835 | 0.94835 | 0.0 | 93.32 Neigh | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.13 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 1.78 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.04764 | | | 4.69 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 2097159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097159 -390.75608 -390.75608 74.776202 17.163962 73.238372 133.92627 -390.75608 0 2097200 -390.7562 -390.7562 -2.4301438 -1.8208626 -3.2346923 -2.2348766 -390.7562 0 2097300 -390.75621 -390.75621 -0.64355932 -1.1979105 -0.54481061 -0.18795687 -390.75621 0 2097400 -390.75621 -390.75621 -0.29802497 -0.41806392 -0.45322572 -0.022785261 -390.75621 0 2097500 -390.75621 -390.75621 -0.36773503 -0.77388669 -0.24258653 -0.086731886 -390.75621 0 2097600 -390.75621 -390.75621 0.00097308209 0.0048768454 -0.0060419584 0.0040843594 -390.75621 0 2097700 -390.75621 -390.75621 -0.0013948845 -0.00099988807 -0.0021992994 -0.00098546619 -390.75621 0 2097800 -390.75621 -390.75621 -0.00010368629 -0.00013178621 -7.6766564e-05 -0.00010250608 -390.75621 0 2097900 -390.75621 -390.75621 -3.1849024e-07 -8.3272066e-07 -3.1260732e-06 3.0033232e-06 -390.75621 0 2098000 -390.75621 -390.75621 4.6232702e-09 9.5598161e-09 -1.8019678e-09 6.1119622e-09 -390.75621 0 2098084 -390.75621 -390.75621 3.9823048e-09 3.0160004e-09 3.1597803e-09 5.7711335e-09 -390.75621 0 Loop time of 1.01496 on 1 procs for 925 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.756082975 -390.756206452 -390.756206452 Force two-norm initial, final = 0.184188 9.63126e-12 Force max component initial, final = 0.159088 6.85523e-12 Final line search alpha, max atom move = 1 6.85523e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89333 | 0.89333 | 0.89333 | 0.0 | 88.02 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.23 Comm | 0.023878 | 0.023878 | 0.023878 | 0.0 | 2.35 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.09 Other | | 0.07401 | | | 7.29 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 26 Dangerous builds = 17 All done Total wall time: 0:43:40 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 0 0) to (4.93977 2.85198 135.06) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58635 5.70395 6.98588 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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 -389.79827 -389.79827 2444.1903 -353.56558 -353.56558 8039.702 -389.79827 0 100 -390.51912 -390.51912 24.37319 17.603234 55.378478 0.13785723 -390.51912 0 200 -390.53411 -390.53411 148.49591 -188.08747 212.34161 421.2336 -390.53411 0 300 -390.53742 -390.53742 -12.887927 -0.30265956 -3.5988551 -34.762266 -390.53742 0 400 -390.53765 -390.53765 -5.1280542 7.9605726 -17.913982 -5.4307528 -390.53765 0 500 -390.53773 -390.53773 0.53552275 2.0668224 1.3319794 -1.7922335 -390.53773 0 600 -390.53774 -390.53774 -0.25264509 -1.4435348 0.57384292 0.11175659 -390.53774 0 700 -390.53775 -390.53775 0.17199929 -0.37118546 0.53237579 0.35480755 -390.53775 0 800 -390.53775 -390.53775 -0.54124572 -0.57215596 -0.66288833 -0.38869285 -390.53775 0 900 -390.53775 -390.53775 0.00043599993 -6.877113e-05 -0.0002613697 0.0016381406 -390.53775 0 1000 -390.53775 -390.53775 9.7320416e-05 8.9024394e-05 0.0015246728 -0.001321736 -390.53775 0 1100 -390.53775 -390.53775 -1.931227e-07 2.8066997e-06 2.2507199e-06 -5.6367877e-06 -390.53775 0 1200 -390.53775 -390.53775 4.2736388e-06 4.5273558e-06 4.0241445e-06 4.2694163e-06 -390.53775 0 1300 -390.53775 -390.53775 1.9072852e-10 4.6138699e-09 -6.4932586e-09 2.4515743e-09 -390.53775 0 1400 -390.53775 -390.53775 2.4246008e-08 2.5506126e-08 1.1614794e-08 3.5617106e-08 -390.53775 0 1441 -390.53775 -390.53775 -4.7639365e-09 1.4843895e-09 -8.8306691e-09 -6.9455298e-09 -390.53775 0 Loop time of 1.63784 on 1 procs for 1441 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.798269496 -390.537748291 -390.537748291 Force two-norm initial, final = 10.4005 1.61069e-11 Force max component initial, final = 9.54794 1.05266e-11 Final line search alpha, max atom move = 1 1.05266e-11 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 79.03 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 9.84 Comm | 0.055667 | 0.055667 | 0.055667 | 0.0 | 3.40 Output | 0.016918 | 0.016918 | 0.016918 | 0.0 | 1.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1097 | | | 6.70 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: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 332 Dangerous builds = 211 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 -390.50933 -390.50933 -748.65693 -579.9413 -587.85575 -1078.1737 -390.50933 0 1500 -390.75037 -390.75037 -0.66337588 -26.067712 -38.046803 62.124387 -390.75037 0 1600 -390.76661 -390.76661 -19.893957 -25.161528 30.964759 -65.485102 -390.76661 0 1700 -390.77434 -390.77434 9.4687221 11.579581 -8.4505924 25.277178 -390.77434 0 1800 -390.7744 -390.7744 -3.853098 -4.9100852 -2.6516305 -3.9975782 -390.7744 0 1900 -390.77441 -390.77441 0.024895165 -0.072397371 0.10280346 0.044279408 -390.77441 0 2000 -390.77441 -390.77441 0.061400149 0.34659005 -0.24217795 0.079788351 -390.77441 0 2100 -390.77441 -390.77441 0.17902131 0.25898011 0.032537971 0.24554585 -390.77441 0 2200 -390.77441 -390.77441 -0.0055369645 -0.087736896 -4.4061377e-05 0.071170064 -390.77441 0 2300 -390.77441 -390.77441 0.040661567 0.010854683 0.05504206 0.056087959 -390.77441 0 2322 -390.77441 -390.77441 0.0083870263 0.0082159603 0.011588604 0.0053565143 -390.77441 0 Loop time of 0.921517 on 1 procs for 881 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509332793 -390.774412569 -390.774412569 Force two-norm initial, final = 1.78384 2.02901e-05 Force max component initial, final = 1.28504 1.37653e-05 Final line search alpha, max atom move = 1 1.37653e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72245 | 0.72245 | 0.72245 | 0.0 | 78.40 Neigh | 0.094389 | 0.094389 | 0.094389 | 0.0 | 10.24 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 2.94 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07745 | | | 8.40 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 -390.77411 -390.77411 1.3607737 -5.1329447 6.8709675 2.3442982 -390.77411 0 2400 -390.77411 -390.77411 -0.012654397 -0.007297786 -0.015900508 -0.014764898 -390.77411 0 2500 -390.77411 -390.77411 -3.4452961e-05 -4.3755497e-05 -4.7870047e-05 -1.1733339e-05 -390.77411 0 2565 -390.77411 -390.77411 8.3538031e-06 9.2376085e-06 6.3017154e-06 9.5220855e-06 -390.77411 0 Loop time of 0.290329 on 1 procs for 243 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.774112547 -390.774112655 -390.774112655 Force two-norm initial, final = 0.0105709 1.81853e-08 Force max component initial, final = 0.00816182 1.1311e-08 Final line search alpha, max atom move = 1 1.1311e-08 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2497 | 0.2497 | 0.2497 | 0.0 | 86.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 7.36 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.08 Other | | 0.01898 | | | 6.54 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2565 -390.77322 -390.77322 3.9868953 -2.9454272 7.9536016 6.9525115 -390.77322 0 2600 -390.77322 -390.77322 -0.67584394 -0.94337496 -1.0220276 -0.062129264 -390.77322 0 2700 -390.77322 -390.77322 -0.032492195 -0.031674888 -0.030871301 -0.034930395 -390.77322 0 2800 -390.77322 -390.77322 -0.00053838659 -0.00048913816 -0.00057302175 -0.00055299986 -390.77322 0 2803 -390.77322 -390.77322 -0.0027014744 -0.0032314369 -0.0025462898 -0.0023266966 -390.77322 0 Loop time of 0.28011 on 1 procs for 238 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.773220523 -390.773220908 -390.773220908 Force two-norm initial, final = 0.0130934 5.62783e-06 Force max component initial, final = 0.00944787 3.83859e-06 Final line search alpha, max atom move = 1 3.83859e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25406 | 0.25406 | 0.25406 | 0.0 | 90.70 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.39 Comm | 0.0058055 | 0.0058055 | 0.0058055 | 0.0 | 2.07 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.08 Other | | 0.01883 | | | 6.72 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2803 -390.77175 -390.77175 6.5180945 -1.0066722 9.1583261 11.40263 -390.77175 0 2900 -390.77175 -390.77175 -0.2144064 -0.23215194 -0.20869106 -0.20237621 -390.77175 0 3000 -390.77175 -390.77175 0.00048569008 0.0042618068 -0.0015666858 -0.0012380507 -390.77175 0 3100 -390.77175 -390.77175 -8.6488872e-06 -9.1227349e-06 -8.5309812e-06 -8.2929455e-06 -390.77175 0 3135 -390.77175 -390.77175 4.8720731e-05 4.7819713e-05 5.5351087e-05 4.2991394e-05 -390.77175 0 Loop time of 0.283698 on 1 procs for 332 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 = -390.771749589 -390.771750516 -390.771750516 Force two-norm initial, final = 0.0175448 1.00916e-07 Force max component initial, final = 0.0135449 6.57505e-08 Final line search alpha, max atom move = 1 6.57505e-08 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24799 | 0.24799 | 0.24799 | 0.0 | 87.41 Neigh | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.46 Comm | 0.0080492 | 0.0080492 | 0.0080492 | 0.0 | 2.84 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.11 Other | | 0.02596 | | | 9.15 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 3135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3135 -390.76971 -390.76971 8.9403974 0.803626 10.266171 15.751396 -390.76971 0 3200 -390.76972 -390.76972 0.060772139 0.22111542 -0.05628391 0.017484907 -390.76972 0 3300 -390.76972 -390.76972 0.016720122 0.0099723407 0.022399928 0.017788098 -390.76972 0 3400 -390.76972 -390.76972 0.0075765889 -0.0022060533 0.020572401 0.004363419 -390.76972 0 3500 -390.76972 -390.76972 3.3285976e-05 1.1434975e-05 -6.4620467e-05 0.00015304342 -390.76972 0 3551 -390.76972 -390.76972 5.5225143e-05 3.5166616e-05 4.0578559e-05 8.9930254e-05 -390.76972 0 Loop time of 0.52838 on 1 procs for 416 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.769714601 -390.769716312 -390.769716312 Force two-norm initial, final = 0.0225467 1.71582e-07 Force max component initial, final = 0.0187109 1.06827e-07 Final line search alpha, max atom move = 1 1.06827e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44316 | 0.44316 | 0.44316 | 0.0 | 83.87 Neigh | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.25 Comm | 0.034626 | 0.034626 | 0.034626 | 0.0 | 6.55 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.08 Other | | 0.04876 | | | 9.23 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: 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 = 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 : 3551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3551 -390.76713 -390.76713 11.340894 2.4630821 11.427488 20.132113 -390.76713 0 3600 -390.76713 -390.76713 0.34879262 0.20693232 1.1293775 -0.28993192 -390.76713 0 3700 -390.76713 -390.76713 0.44507431 1.0831879 0.23192647 0.020108549 -390.76713 0 3800 -390.76714 -390.76714 0.12236795 0.060122979 0.20811889 0.098861984 -390.76714 0 3900 -390.76714 -390.76714 0.017140762 0.013072338 0.028488855 0.0098610921 -390.76714 0 3915 -390.76714 -390.76714 -0.014348424 -0.010716073 -0.013138433 -0.019190767 -390.76714 0 Loop time of 0.318788 on 1 procs for 364 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.767132299 -390.767135074 -390.767135074 Force two-norm initial, final = 0.0279101 3.08869e-05 Force max component initial, final = 0.023915 2.27967e-05 Final line search alpha, max atom move = 1 2.27967e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28046 | 0.28046 | 0.28046 | 0.0 | 87.98 Neigh | 0.0020652 | 0.0020652 | 0.0020652 | 0.0 | 0.65 Comm | 0.00861 | 0.00861 | 0.00861 | 0.0 | 2.70 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.12 Other | | 0.02719 | | | 8.53 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: 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 = 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 : 3915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3915 -390.76402 -390.76402 13.562629 3.9411968 12.516225 24.230465 -390.76402 0 4000 -390.76403 -390.76403 0.23396214 0.39803342 0.17850948 0.12534351 -390.76403 0 4100 -390.76403 -390.76403 0.27139664 -0.060700904 0.18018964 0.6947012 -390.76403 0 4200 -390.76403 -390.76403 0.011439837 0.020258611 0.0075898122 0.0064710872 -390.76403 0 4270 -390.76403 -390.76403 0.01741368 0.017787137 0.016805043 0.017648861 -390.76403 0 Loop time of 0.603753 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.764021468 -390.764025481 -390.764025481 Force two-norm initial, final = 0.0330487 3.58999e-05 Force max component initial, final = 0.0287838 2.11302e-05 Final line search alpha, max atom move = 1 2.11302e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55475 | 0.55475 | 0.55475 | 0.0 | 91.88 Neigh | 0.002696 | 0.002696 | 0.002696 | 0.0 | 0.45 Comm | 0.0085518 | 0.0085518 | 0.0085518 | 0.0 | 1.42 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.06 Other | | 0.03735 | | | 6.19 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: 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 = 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 : 4270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4270 -390.7604 -390.7604 15.743366 5.2675139 13.627736 28.334849 -390.7604 0 4300 -390.76041 -390.76041 0.23575659 0.29500108 0.23493374 0.17733494 -390.76041 0 4400 -390.76041 -390.76041 0.034420075 0.032803621 0.021757482 0.048699121 -390.76041 0 4500 -390.76041 -390.76041 0.004849864 0.0013306248 0.005499322 0.0077196452 -390.76041 0 4600 -390.76041 -390.76041 1.3399344e-05 2.2500874e-05 3.7219045e-05 -1.9521887e-05 -390.76041 0 4700 -390.76041 -390.76041 -1.8525305e-08 9.8616335e-08 -7.5654299e-08 -7.8537952e-08 -390.76041 0 4717 -390.76041 -390.76041 2.0281016e-08 2.1361159e-08 1.8046184e-08 2.1435705e-08 -390.76041 0 Loop time of 0.510481 on 1 procs for 447 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.760402985 -390.760408526 -390.760408526 Force two-norm initial, final = 0.0382485 4.53227e-11 Force max component initial, final = 0.0336601 2.54642e-11 Final line search alpha, max atom move = 1 2.54642e-11 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4519 | 0.4519 | 0.4519 | 0.0 | 88.52 Neigh | 0.0052228 | 0.0052228 | 0.0052228 | 0.0 | 1.02 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 2.41 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.09 Other | | 0.04047 | | | 7.93 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 4717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4717 -390.7563 -390.7563 17.777958 6.4489329 14.627966 32.256973 -390.7563 0 4800 -390.75631 -390.75631 -0.4463052 -0.70872082 -0.60087553 -0.029319246 -390.75631 0 4900 -390.75631 -390.75631 -0.21383396 -0.28523341 0.042858085 -0.39912654 -390.75631 0 5000 -390.75631 -390.75631 -0.023686552 -0.076392054 -0.0096217545 0.014954154 -390.75631 0 5100 -390.75631 -390.75631 -0.0010777233 -0.0057141401 -0.0032490867 0.0057300567 -390.75631 0 5200 -390.75631 -390.75631 -0.00012748173 -0.00012476559 -0.00014473217 -0.00011294744 -390.75631 0 5300 -390.75631 -390.75631 -4.0415173e-07 -2.4666716e-07 -5.0873036e-07 -4.5705766e-07 -390.75631 0 5400 -390.75631 -390.75631 -9.2445834e-09 -3.7647018e-08 -1.6947367e-08 2.6860634e-08 -390.75631 0 5500 -390.75631 -390.75631 8.6669925e-10 4.5671666e-10 1.1000305e-09 1.0433505e-09 -390.75631 0 5600 -390.75631 -390.75631 -4.4871875e-10 -2.133619e-10 -7.5509317e-10 -3.7770118e-10 -390.75631 0 5675 -390.75631 -390.75631 -1.6018084e-09 -1.6550772e-09 -1.2191467e-09 -1.9312014e-09 -390.75631 0 Loop time of 0.897202 on 1 procs for 958 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.756300168 -390.756307434 -390.756307434 Force two-norm initial, final = 0.0432095 3.45139e-12 Force max component initial, final = 0.0383201 2.29418e-12 Final line search alpha, max atom move = 1 2.29418e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78487 | 0.78487 | 0.78487 | 0.0 | 87.48 Neigh | 0.0033762 | 0.0033762 | 0.0033762 | 0.0 | 0.38 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 2.86 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.11 Other | | 0.08217 | | | 9.16 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 5675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5675 -390.75174 -390.75174 19.862262 7.5946061 15.660812 36.331367 -390.75174 0 5700 -390.75175 -390.75175 -0.23792664 0.12761444 -5.1684705 4.3270761 -390.75175 0 5800 -390.75175 -390.75175 0.15430843 0.20073781 0.043437764 0.2187497 -390.75175 0 5900 -390.75175 -390.75175 0.012112167 0.019475895 0.0041337348 0.012726872 -390.75175 0 6000 -390.75175 -390.75175 0.014259593 -0.012019262 0.025862996 0.028935044 -390.75175 0 6100 -390.75175 -390.75175 -0.008480082 -0.010919291 -0.0061751696 -0.0083457851 -390.75175 0 6200 -390.75175 -390.75175 7.3020398e-06 2.018033e-06 5.6187384e-06 1.4269348e-05 -390.75175 0 6256 -390.75175 -390.75175 4.6108382e-07 2.4920574e-07 7.1228704e-07 4.2175869e-07 -390.75175 0 Loop time of 1.03671 on 1 procs for 581 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.751738338 -390.751747702 -390.751747702 Force two-norm initial, final = 0.0483753 2.81245e-09 Force max component initial, final = 0.0431613 8.4621e-10 Final line search alpha, max atom move = 1 8.4621e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92002 | 0.92002 | 0.92002 | 0.0 | 88.74 Neigh | 0.0075552 | 0.0075552 | 0.0075552 | 0.0 | 0.73 Comm | 0.031598 | 0.031598 | 0.031598 | 0.0 | 3.05 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.07671 | | | 7.40 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 6256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6256 -390.74675 -390.74675 21.709882 8.5320259 16.504802 40.092816 -390.74675 0 6300 -390.74676 -390.74676 2.4172847 3.8536007 0.091232697 3.3070207 -390.74676 0 6400 -390.74676 -390.74676 0.4273543 0.19069034 0.70796194 0.38341061 -390.74676 0 6500 -390.74676 -390.74676 0.17793871 0.28878122 4.4023454e-05 0.24499088 -390.74676 0 6600 -390.74676 -390.74676 0.026717836 0.028837684 0.0064741459 0.044841677 -390.74676 0 6700 -390.74676 -390.74676 -0.0019740012 -0.0025781403 -0.0019055805 -0.0014382829 -390.74676 0 6800 -390.74676 -390.74676 -0.00012382015 -0.00011809353 -0.00012957019 -0.00012379675 -390.74676 0 6900 -390.74676 -390.74676 -4.2839102e-06 4.7607844e-06 -7.5710609e-06 -1.0041454e-05 -390.74676 0 7000 -390.74676 -390.74676 -3.3321084e-09 -3.3426679e-09 -6.4496874e-09 -2.0396979e-10 -390.74676 0 7099 -390.74676 -390.74676 -8.0229778e-10 1.6055203e-09 -7.4357686e-09 3.4233549e-09 -390.74676 0 Loop time of 0.861404 on 1 procs for 843 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.746745472 -390.746757037 -390.746757037 Force two-norm initial, final = 0.0530902 1.09257e-11 Force max component initial, final = 0.047631 8.83408e-12 Final line search alpha, max atom move = 1 8.83408e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74556 | 0.74556 | 0.74556 | 0.0 | 86.55 Neigh | 0.030784 | 0.030784 | 0.030784 | 0.0 | 3.57 Comm | 0.020292 | 0.020292 | 0.020292 | 0.0 | 2.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.06383 | | | 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -390.74135 -390.74135 23.475333 9.4172041 17.240529 43.768265 -390.74135 0 7100 -390.74135 -390.74135 -8.3841297 -17.139069 -12.100885 4.0875656 -390.74135 0 7200 -390.74137 -390.74137 0.21739429 0.19644513 0.3573257 0.098412033 -390.74137 0 7300 -390.74137 -390.74137 -0.0029842543 -0.017431551 -0.0060921082 0.014570896 -390.74137 0 7400 -390.74137 -390.74137 -0.0046051409 -0.0058685676 -0.0062567208 -0.0016901344 -390.74137 0 7500 -390.74137 -390.74137 3.6272782e-05 0.00022425671 0.00062605992 -0.00074149828 -390.74137 0 7550 -390.74137 -390.74137 -1.3908952e-07 -1.5598208e-06 1.1452551e-06 -2.7028608e-09 -390.74137 0 Loop time of 0.446031 on 1 procs for 451 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.741351386 -390.741365521 -390.741365521 Force two-norm initial, final = 0.0576745 4.35317e-09 Force max component initial, final = 0.051999 1.85322e-09 Final line search alpha, max atom move = 1 1.85322e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38412 | 0.38412 | 0.38412 | 0.0 | 86.12 Neigh | 0.0057969 | 0.0057969 | 0.0057969 | 0.0 | 1.30 Comm | 0.022933 | 0.022933 | 0.022933 | 0.0 | 5.14 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.09 Other | | 0.03268 | | | 7.33 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 7550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7550 -390.73559 -390.73559 25.148535 10.188582 17.875756 47.381266 -390.73559 0 7600 -390.7356 -390.7356 4.8428688 2.4607833 7.4202357 4.6475875 -390.7356 0 7700 -390.73561 -390.73561 0.13763495 0.16247534 0.32069485 -0.070265356 -390.73561 0 7800 -390.73561 -390.73561 0.21343548 0.39284405 0.11562637 0.13183601 -390.73561 0 7900 -390.73561 -390.73561 0.15312494 0.091657139 0.2568837 0.11083397 -390.73561 0 8000 -390.73561 -390.73561 0.096940189 0.1107673 0.08712351 0.092929757 -390.73561 0 8100 -390.73561 -390.73561 -0.014618736 -0.022412472 -0.018425241 -0.0030184952 -390.73561 0 8110 -390.73561 -390.73561 0.0069837329 0.011464862 -0.0065675322 0.016053868 -390.73561 0 Loop time of 0.790585 on 1 procs for 560 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.735588192 -390.735605247 -390.735605247 Force two-norm initial, final = 0.0621464 2.89171e-05 Force max component initial, final = 0.0562931 1.90732e-05 Final line search alpha, max atom move = 1 1.90732e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68972 | 0.68972 | 0.68972 | 0.0 | 87.24 Neigh | 0.005374 | 0.005374 | 0.005374 | 0.0 | 0.68 Comm | 0.026761 | 0.026761 | 0.026761 | 0.0 | 3.38 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.07 Other | | 0.06804 | | | 8.61 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 8110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8110 -390.72949 -390.72949 26.79125 11.023997 18.470729 50.879023 -390.72949 0 8200 -390.72951 -390.72951 1.1776078 1.0758426 1.9876593 0.46932137 -390.72951 0 8300 -390.72951 -390.72951 -0.010120543 -0.045822462 0.02951896 -0.014058126 -390.72951 0 8400 -390.72951 -390.72951 -0.0016310595 -0.0034581302 0.00061412585 -0.0020491743 -390.72951 0 8500 -390.72951 -390.72951 -0.00019708446 -0.0013341558 0.00071751975 2.5382665e-05 -390.72951 0 8600 -390.72951 -390.72951 -0.0002262921 -0.00028455313 -9.4261171e-05 -0.000300062 -390.72951 0 8700 -390.72951 -390.72951 -9.1248022e-06 -5.482595e-06 -1.4824946e-05 -7.0668657e-06 -390.72951 0 8800 -390.72951 -390.72951 -1.6928917e-07 -2.2236096e-07 -1.0226845e-07 -1.8323811e-07 -390.72951 0 8900 -390.72951 -390.72951 -4.5091155e-09 -1.2269162e-08 -1.6303595e-08 1.5045411e-08 -390.72951 0 8963 -390.72951 -390.72951 -5.3880023e-10 -4.4240228e-10 9.2278206e-10 -2.0967805e-09 -390.72951 0 Loop time of 1.30823 on 1 procs for 853 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.729490251 -390.729510467 -390.729510467 Force two-norm initial, final = 0.0665127 3.26968e-12 Force max component initial, final = 0.0604507 2.49121e-12 Final line search alpha, max atom move = 1 2.49121e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 85.73 Neigh | 0.012615 | 0.012615 | 0.012615 | 0.0 | 0.96 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 2.79 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.08 Other | | 0.1365 | | | 10.43 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 8963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8963 -390.72309 -390.72309 28.408365 11.986906 19.065683 54.172507 -390.72309 0 9000 -390.72311 -390.72311 -2.1428239 -4.8875548 1.2012736 -2.7421905 -390.72311 0 9100 -390.72312 -390.72312 -1.1301505 -1.3054493 0.32668345 -2.4116857 -390.72312 0 9200 -390.72312 -390.72312 -0.024863861 -0.021264237 -0.019536884 -0.033790462 -390.72312 0 9300 -390.72312 -390.72312 -0.0087756382 -0.0044427098 -0.023369247 0.0014850421 -390.72312 0 9400 -390.72312 -390.72312 0.00016588933 2.5657051e-05 0.0001140784 0.00035793254 -390.72312 0 9500 -390.72312 -390.72312 1.2289635e-07 -1.7674665e-06 -5.4090929e-06 7.5452485e-06 -390.72312 0 9600 -390.72312 -390.72312 8.2933533e-10 3.4208266e-10 7.4715195e-09 -5.3255962e-09 -390.72312 0 9698 -390.72312 -390.72312 1.0913786e-09 9.9388976e-10 1.4352695e-09 8.4497663e-10 -390.72312 0 Loop time of 0.700933 on 1 procs for 735 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 = -390.723094325 -390.723118083 -390.723118083 Force two-norm initial, final = 0.070706 3.3638e-12 Force max component initial, final = 0.064366 1.70541e-12 Final line search alpha, max atom move = 1 1.70541e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60608 | 0.60608 | 0.60608 | 0.0 | 86.47 Neigh | 0.009233 | 0.009233 | 0.009233 | 0.0 | 1.32 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 2.83 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.11 Other | | 0.06485 | | | 9.25 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 9698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9698 -390.71644 -390.71644 30.015124 12.996608 19.579743 57.469021 -390.71644 0 9700 -390.71644 -390.71644 -3.8271338 -1.6867985 -2.4559467 -7.3386562 -390.71644 0 9800 -390.71647 -390.71647 -0.36384626 -0.43659721 -0.7496901 0.094748523 -390.71647 0 9900 -390.71647 -390.71647 -0.22285951 -0.19001816 -0.45587195 -0.022688407 -390.71647 0 10000 -390.71647 -390.71647 -0.20022476 0.035435772 -0.44690791 -0.18920214 -390.71647 0 10100 -390.71647 -390.71647 -0.023091022 -0.070148833 -0.045963582 0.046839349 -390.71647 0 10200 -390.71647 -390.71647 0.018809143 0.012253573 0.021657211 0.022516646 -390.71647 0 10300 -390.71647 -390.71647 4.800243e-05 -0.00010098769 7.3490582e-05 0.0001715044 -390.71647 0 10400 -390.71647 -390.71647 0.00018783827 0.0001312027 0.00020028132 0.0002320308 -390.71647 0 10500 -390.71647 -390.71647 7.1047131e-10 9.1760653e-08 2.7165785e-08 -1.1679502e-07 -390.71647 0 10580 -390.71647 -390.71647 2.0191037e-09 1.5113173e-08 -8.8416966e-09 -2.1416498e-10 -390.71647 0 Loop time of 1.05484 on 1 procs for 882 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.716440873 -390.716468684 -390.716468684 Force two-norm initial, final = 0.0748993 2.15272e-11 Force max component initial, final = 0.0682853 1.79585e-11 Final line search alpha, max atom move = 1 1.79585e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93002 | 0.93002 | 0.93002 | 0.0 | 88.17 Neigh | 0.0089653 | 0.0089653 | 0.0089653 | 0.0 | 0.85 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.15 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.09 Other | | 0.09211 | | | 8.73 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 10580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10580 -390.70958 -390.70958 31.480077 13.866005 19.838719 60.735506 -390.70958 0 10600 -390.7096 -390.7096 5.6471683 0.94022384 1.9640031 14.037278 -390.7096 0 10700 -390.70961 -390.70961 0.072109637 0.088858257 0.082190483 0.045280172 -390.70961 0 10800 -390.70961 -390.70961 0.063368893 0.13415084 0.21128295 -0.15532711 -390.70961 0 10900 -390.70961 -390.70961 0.032760796 0.029539945 0.054653538 0.014088904 -390.70961 0 11000 -390.70961 -390.70961 1.1824759e-05 2.4895844e-06 1.5700935e-05 1.7283758e-05 -390.70961 0 11100 -390.70961 -390.70961 6.3511887e-07 3.5964671e-07 1.3007984e-06 2.4491145e-07 -390.70961 0 11200 -390.70961 -390.70961 5.2124225e-09 5.2935663e-09 5.6796401e-09 4.6640611e-09 -390.70961 0 11246 -390.70961 -390.70961 2.1009524e-09 4.9809583e-10 3.5919217e-09 2.2128396e-09 -390.70961 0 Loop time of 0.712627 on 1 procs for 666 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.70957641 -390.709608569 -390.709608569 Force two-norm initial, final = 0.0789486 5.2819e-12 Force max component initial, final = 0.0721695 4.26835e-12 Final line search alpha, max atom move = 1 4.26835e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59084 | 0.59084 | 0.59084 | 0.0 | 82.91 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 1.58 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 2.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.09 Other | | 0.09368 | | | 13.15 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 11246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11246 -390.70255 -390.70255 32.703006 14.685353 19.758009 63.665657 -390.70255 0 11300 -390.70259 -390.70259 -1.9197785 -0.71522983 -1.375706 -3.6683998 -390.70259 0 11400 -390.70259 -390.70259 0.068016398 0.10767579 0.017924503 0.0784489 -390.70259 0 11500 -390.70259 -390.70259 -0.027813976 -0.024564682 -0.028171595 -0.030705652 -390.70259 0 11560 -390.70259 -390.70259 6.2012348e-05 0.00014324125 0.00015064095 -0.00010784516 -390.70259 0 Loop time of 0.274361 on 1 procs for 314 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.702552721 -390.702589561 -390.702589561 Force two-norm initial, final = 0.0824995 8.19677e-07 Force max component initial, final = 0.0756544 1.79018e-07 Final line search alpha, max atom move = 1 1.79018e-07 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 85.19 Neigh | 0.0089161 | 0.0089161 | 0.0089161 | 0.0 | 3.25 Comm | 0.0079145 | 0.0079145 | 0.0079145 | 0.0 | 2.88 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.11 Other | | 0.02343 | | | 8.54 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 11560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11560 -390.69543 -390.69543 33.822158 15.478095 19.503878 66.484499 -390.69543 0 11600 -390.69546 -390.69546 2.3110894 -0.4761271 5.9476217 1.4617736 -390.69546 0 11700 -390.69547 -390.69547 0.0024283565 0.0079431337 0.003057581 -0.0037156453 -390.69547 0 11800 -390.69547 -390.69547 0.10467637 0.088940331 0.13586812 0.08922065 -390.69547 0 11900 -390.69547 -390.69547 0.001800222 -0.018249063 0.012861998 0.010787731 -390.69547 0 12000 -390.69547 -390.69547 0.0028477621 0.0028187774 0.0031172474 0.0026072615 -390.69547 0 12100 -390.69547 -390.69547 0.00025591885 0.00028362305 0.00020397599 0.00028015752 -390.69547 0 12200 -390.69547 -390.69547 5.1428642e-07 1.5520339e-06 1.1492787e-06 -1.1584533e-06 -390.69547 0 12300 -390.69547 -390.69547 -1.6183225e-07 -1.2546586e-07 -6.2346587e-07 2.6343497e-07 -390.69547 0 12324 -390.69547 -390.69547 -6.074482e-09 3.1153349e-09 -5.1908559e-09 -1.6147925e-08 -390.69547 0 Loop time of 0.781832 on 1 procs for 764 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.69542635 -390.695468196 -390.695468196 Force two-norm initial, final = 0.0858862 6.97912e-11 Force max component initial, final = 0.0790075 1.91892e-11 Final line search alpha, max atom move = 1 1.91892e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67769 | 0.67769 | 0.67769 | 0.0 | 86.68 Neigh | 0.012309 | 0.012309 | 0.012309 | 0.0 | 1.57 Comm | 0.019202 | 0.019202 | 0.019202 | 0.0 | 2.46 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.10 Other | | 0.07171 | | | 9.17 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 12324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12324 -390.68826 -390.68826 34.767558 16.252465 19.073871 68.976339 -390.68826 0 12400 -390.6883 -390.6883 -0.79110545 -0.047745037 -1.4203476 -0.90522375 -390.6883 0 12500 -390.6883 -390.6883 -0.31243374 -0.4847501 0.063294141 -0.51584527 -390.6883 0 12600 -390.6883 -390.6883 -0.84469927 -0.65167887 -0.045206141 -1.8372128 -390.6883 0 12700 -390.6883 -390.6883 -0.095777962 -0.15795154 -0.12768134 -0.0017010052 -390.6883 0 12800 -390.6883 -390.6883 0.00064293286 0.0045681184 -0.0039595024 0.0013201826 -390.6883 0 12900 -390.6883 -390.6883 8.676585e-05 0.00015848476 0.00056801003 -0.00046619725 -390.6883 0 13000 -390.6883 -390.6883 2.509549e-06 4.5823563e-06 -8.3463177e-07 3.7809224e-06 -390.6883 0 13100 -390.6883 -390.6883 -4.8574266e-08 1.1325815e-07 -4.8692768e-07 2.2794674e-07 -390.6883 0 13110 -390.6883 -390.6883 2.6311691e-08 2.4541873e-08 1.9855234e-08 3.4537964e-08 -390.6883 0 Loop time of 0.675999 on 1 procs for 786 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 = -390.688257571 -390.688304331 -390.688304331 Force two-norm initial, final = 0.0888603 5.66271e-11 Force max component initial, final = 0.0819726 4.10447e-11 Final line search alpha, max atom move = 1 4.10447e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58407 | 0.58407 | 0.58407 | 0.0 | 86.40 Neigh | 0.012706 | 0.012706 | 0.012706 | 0.0 | 1.88 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.11 Other | | 0.0591 | | | 8.74 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: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 13110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13110 -390.68111 -390.68111 35.61725 17.098131 18.493587 71.260032 -390.68111 0 13200 -390.68116 -390.68116 -1.7492484 1.0124094 -5.2846888 -0.97546585 -390.68116 0 13300 -390.68116 -390.68116 -0.10415931 -0.099442175 -0.087936381 -0.12509936 -390.68116 0 13400 -390.68116 -390.68116 -0.012406461 -0.020574879 -0.1143294 0.097684898 -390.68116 0 13500 -390.68116 -390.68116 -0.00023842323 0.00014123679 -0.0012896608 0.00043315431 -390.68116 0 13600 -390.68116 -390.68116 -8.9693129e-07 5.1541556e-07 -3.9707898e-06 7.6458042e-07 -390.68116 0 13669 -390.68116 -390.68116 -4.0027156e-09 -5.6728284e-09 -3.093686e-09 -3.2416324e-09 -390.68116 0 Loop time of 0.495477 on 1 procs for 559 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.681108112 -390.681159801 -390.681159801 Force two-norm initial, final = 0.0915922 1.4739e-11 Force max component initial, final = 0.0846907 6.74235e-12 Final line search alpha, max atom move = 1 6.74235e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42961 | 0.42961 | 0.42961 | 0.0 | 86.71 Neigh | 0.011275 | 0.011275 | 0.011275 | 0.0 | 2.28 Comm | 0.013549 | 0.013549 | 0.013549 | 0.0 | 2.73 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.12 Other | | 0.04037 | | | 8.15 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 13669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13669 -390.67404 -390.67404 36.140942 17.78333 17.731617 72.907879 -390.67404 0 13700 -390.67409 -390.67409 10.191001 19.701776 4.6243811 6.2468454 -390.67409 0 13800 -390.6741 -390.6741 -0.14206816 -1.180192 0.45395773 0.30002974 -390.6741 0 13900 -390.6741 -390.6741 -0.15414792 -0.017317187 -0.27679851 -0.16832807 -390.6741 0 14000 -390.6741 -390.6741 -0.052851918 -0.0050946023 -0.096823469 -0.056637684 -390.6741 0 14100 -390.6741 -390.6741 -5.3887533e-05 0.00047104874 -0.00042352784 -0.00020918349 -390.6741 0 14200 -390.6741 -390.6741 5.610263e-08 -8.0024931e-08 1.0809504e-08 2.3752332e-07 -390.6741 0 14300 -390.6741 -390.6741 2.8219065e-08 5.2570863e-08 -4.1192084e-08 7.3278416e-08 -390.6741 0 14311 -390.6741 -390.6741 1.1236567e-08 1.9825634e-08 -3.0272457e-08 4.4156522e-08 -390.6741 0 Loop time of 0.557203 on 1 procs for 642 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.674040227 -390.674096431 -390.674096431 Force two-norm initial, final = 0.0935206 6.90505e-11 Force max component initial, final = 0.0866535 5.24805e-11 Final line search alpha, max atom move = 1 5.24805e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4806 | 0.4806 | 0.4806 | 0.0 | 86.25 Neigh | 0.011993 | 0.011993 | 0.011993 | 0.0 | 2.15 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 2.82 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.04818 | | | 8.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 14311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14311 -390.66711 -390.66711 36.497333 18.412272 16.984121 74.095607 -390.66711 0 14400 -390.66717 -390.66717 -0.36925456 -0.21930622 -1.3670547 0.47859724 -390.66717 0 14500 -390.66717 -390.66717 -0.19905786 -0.32601728 -0.086035836 -0.18512047 -390.66717 0 14600 -390.66717 -390.66717 -0.010255168 -0.014584072 -0.0076842262 -0.0084972057 -390.66717 0 14632 -390.66717 -390.66717 -0.0081029635 -0.035084365 0.012443786 -0.0016683118 -390.66717 0 Loop time of 0.406612 on 1 procs for 321 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.667113659 -390.667173562 -390.667173562 Force two-norm initial, final = 0.0949192 4.81975e-05 Force max component initial, final = 0.0880698 4.17033e-05 Final line search alpha, max atom move = 1 4.17033e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34551 | 0.34551 | 0.34551 | 0.0 | 84.97 Neigh | 0.011838 | 0.011838 | 0.011838 | 0.0 | 2.91 Comm | 0.024303 | 0.024303 | 0.024303 | 0.0 | 5.98 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.09 Other | | 0.02455 | | | 6.04 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 14632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14632 -390.66038 -390.66038 36.468415 18.677093 16.174067 74.554085 -390.66038 0 14700 -390.66044 -390.66044 -0.20614483 -0.15392001 -0.095725449 -0.36878902 -390.66044 0 14800 -390.66044 -390.66044 -0.79367772 -0.68707254 -0.35495451 -1.3390061 -390.66044 0 14900 -390.66044 -390.66044 -0.386382 -0.22998482 -0.19939791 -0.72976328 -390.66044 0 15000 -390.66044 -390.66044 -0.42067506 0.46728864 -1.905407 0.1760932 -390.66044 0 15100 -390.66044 -390.66044 -0.067955707 -0.11230422 -0.05820304 -0.033359865 -390.66044 0 15200 -390.66044 -390.66044 -0.0033088719 -0.00304856 -0.0064062001 -0.00047185548 -390.66044 0 15300 -390.66044 -390.66044 -0.0010817632 -0.00012145211 -0.0016367307 -0.0014871067 -390.66044 0 15400 -390.66044 -390.66044 4.4153125e-07 0.00013031992 2.7904196e-05 -0.00015689952 -390.66044 0 15500 -390.66044 -390.66044 -2.128853e-07 -2.4298242e-07 -2.4599816e-07 -1.4967532e-07 -390.66044 0 15600 -390.66044 -390.66044 -1.5209883e-08 -1.4003129e-09 -1.6922478e-08 -2.7306857e-08 -390.66044 0 15700 -390.66044 -390.66044 2.4320098e-10 2.7873547e-11 2.5242704e-10 4.4930234e-10 -390.66044 0 15728 -390.66044 -390.66044 -9.8534752e-10 -7.8566615e-10 -5.4146743e-10 -1.628909e-09 -390.66044 0 Loop time of 0.945689 on 1 procs for 1096 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.660382802 -390.660444961 -390.660444961 Force two-norm initial, final = 0.0953667 2.39807e-12 Force max component initial, final = 0.0886196 1.93618e-12 Final line search alpha, max atom move = 1 1.93618e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82007 | 0.82007 | 0.82007 | 0.0 | 86.72 Neigh | 0.016031 | 0.016031 | 0.016031 | 0.0 | 1.70 Comm | 0.026493 | 0.026493 | 0.026493 | 0.0 | 2.80 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.03 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.11 Other | | 0.08182 | | | 8.65 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 15728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15728 -390.65389 -390.65389 35.866096 18.503645 15.23318 73.861464 -390.65389 0 15800 -390.65395 -390.65395 -1.788602 -2.5567001 -2.0935428 -0.71556326 -390.65395 0 15900 -390.65395 -390.65395 -0.60035277 -0.71708448 -0.14820171 -0.93577212 -390.65395 0 16000 -390.65395 -390.65395 -0.67516061 -0.99785312 -0.62962904 -0.39799966 -390.65395 0 16100 -390.65396 -390.65396 0.82985125 -0.1214839 1.9956629 0.6153748 -390.65396 0 16200 -390.65396 -390.65396 -0.087690792 0.0021142057 -0.18755167 -0.077634913 -390.65396 0 16300 -390.65396 -390.65396 -0.027101573 -0.046607865 0.0031015196 -0.037798372 -390.65396 0 16400 -390.65396 -390.65396 -0.0030672099 -0.00051637545 -0.0076371072 -0.001048147 -390.65396 0 16500 -390.65396 -390.65396 1.0480408e-05 2.1833355e-05 4.9959608e-05 -4.035174e-05 -390.65396 0 16600 -390.65396 -390.65396 -7.267262e-09 3.4573511e-07 -6.4799162e-07 2.8045473e-07 -390.65396 0 16700 -390.65396 -390.65396 -2.3699195e-09 -5.9635364e-09 1.8428091e-09 -2.9890313e-09 -390.65396 0 16741 -390.65396 -390.65396 -8.891144e-09 -7.4846046e-09 -8.8951031e-09 -1.0293724e-08 -390.65396 0 Loop time of 1.38501 on 1 procs for 1013 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.653893448 -390.653955273 -390.653955273 Force two-norm initial, final = 0.0943209 1.848e-11 Force max component initial, final = 0.0878012 1.22362e-11 Final line search alpha, max atom move = 1 1.22362e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 89.36 Neigh | 0.043094 | 0.043094 | 0.043094 | 0.0 | 3.11 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 1.82 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.07 Other | | 0.07797 | | | 5.63 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 16741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16741 -390.64768 -390.64768 34.615696 17.59992 14.293897 71.953271 -390.64768 0 16800 -390.64773 -390.64773 -8.9576675 -8.8048382 -10.623571 -7.4445936 -390.64773 0 16900 -390.64774 -390.64774 0.1095476 0.058731633 0.20740656 0.062504592 -390.64774 0 17000 -390.64774 -390.64774 0.071157786 0.19549062 -0.0078695825 0.02585232 -390.64774 0 17100 -390.64774 -390.64774 7.7199175e-05 0.00096525366 -0.0023509663 0.0016173102 -390.64774 0 17200 -390.64774 -390.64774 -6.1870747e-07 2.3825508e-06 -7.064905e-06 2.8262318e-06 -390.64774 0 17300 -390.64774 -390.64774 7.2738908e-08 2.0097749e-07 -1.6810233e-07 1.8534156e-07 -390.64774 0 17400 -390.64774 -390.64774 3.8397257e-08 2.8686389e-08 3.3287368e-08 5.3218013e-08 -390.64774 0 17500 -390.64774 -390.64774 -1.2819149e-09 -2.523642e-10 -1.3947331e-09 -2.1986476e-09 -390.64774 0 17600 -390.64774 -390.64774 1.2118627e-09 6.1852817e-10 7.1767917e-10 2.2993807e-09 -390.64774 0 17637 -390.64774 -390.64774 -1.427412e-09 -1.5191616e-09 -1.6673225e-09 -1.0957518e-09 -390.64774 0 Loop time of 0.776108 on 1 procs for 896 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 = -390.647677553 -390.647736368 -390.647736368 Force two-norm initial, final = 0.0916493 3.45931e-12 Force max component initial, final = 0.0855377 1.98227e-12 Final line search alpha, max atom move = 1 1.98227e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67215 | 0.67215 | 0.67215 | 0.0 | 86.61 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 1.61 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 2.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.11 Other | | 0.0684 | | | 8.81 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 17637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17637 -390.64175 -390.64175 32.440922 15.567867 13.37801 68.37689 -390.64175 0 17700 -390.6418 -390.6418 -0.46803879 -1.3634955 0.46876854 -0.50938938 -390.6418 0 17800 -390.6418 -390.6418 -0.2173831 -0.28636844 -0.1873093 -0.17847156 -390.6418 0 17900 -390.6418 -390.6418 -0.18097424 -0.35647042 -0.15579511 -0.030657182 -390.6418 0 18000 -390.6418 -390.6418 -0.01198926 -0.0059715212 -0.051019735 0.021023476 -390.6418 0 18100 -390.6418 -390.6418 -0.029181491 -0.0093067387 -0.056287339 -0.021950395 -390.6418 0 18200 -390.6418 -390.6418 -0.0048146906 -0.007085851 -0.0033675604 -0.0039906606 -390.6418 0 18300 -390.6418 -390.6418 -0.0011893224 -0.0029013864 0.00061991349 -0.0012864942 -390.6418 0 18400 -390.6418 -390.6418 -2.4029241e-05 -3.8224291e-05 -2.6470529e-05 -7.3929025e-06 -390.6418 0 18466 -390.6418 -390.6418 -4.8828393e-07 -5.3719468e-07 -5.5185915e-07 -3.7579795e-07 -390.6418 0 Loop time of 0.805955 on 1 procs for 829 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.641751358 -390.641804044 -390.641804044 Force two-norm initial, final = 0.0867242 1.16858e-09 Force max component initial, final = 0.0812905 6.56133e-10 Final line search alpha, max atom move = 1 6.56133e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71557 | 0.71557 | 0.71557 | 0.0 | 88.79 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 1.46 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 2.40 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.05832 | | | 7.24 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 18466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18466 -390.63611 -390.63611 29.231566 12.279004 12.446212 62.969481 -390.63611 0 18500 -390.63615 -390.63615 0.20511731 0.52812012 -0.14071446 0.22794629 -390.63615 0 18600 -390.63616 -390.63616 0.065238117 0.14575365 0.031457019 0.01850368 -390.63616 0 18700 -390.63616 -390.63616 0.12885363 -0.00017129586 0.063255164 0.32347702 -390.63616 0 18800 -390.63616 -390.63616 0.12926597 0.27083803 -0.008939385 0.12589927 -390.63616 0 18877 -390.63616 -390.63616 0.0040338987 0.022034083 -0.0073981957 -0.0025341915 -390.63616 0 Loop time of 0.464586 on 1 procs for 411 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.636112285 -390.636155324 -390.636155324 Force two-norm initial, final = 0.0793508 2.83299e-05 Force max component initial, final = 0.0748657 2.61979e-05 Final line search alpha, max atom move = 1 2.61979e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38474 | 0.38474 | 0.38474 | 0.0 | 82.81 Neigh | 0.0084281 | 0.0084281 | 0.0084281 | 0.0 | 1.81 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 2.15 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.08 Other | | 0.06095 | | | 13.12 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 18877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18877 -390.63074 -390.63074 24.829923 7.3613682 11.551075 55.577324 -390.63074 0 18900 -390.63076 -390.63076 5.9489375 -2.4073971 10.722411 9.5317987 -390.63076 0 19000 -390.63077 -390.63077 0.0019810905 -0.045365232 0.022745092 0.028563412 -390.63077 0 19100 -390.63077 -390.63077 -0.026751539 -0.030991976 0.0076869239 -0.056949564 -390.63077 0 19200 -390.63077 -390.63077 -0.0033178497 0.0038642855 0.0031898802 -0.017007715 -390.63077 0 19300 -390.63077 -390.63077 -1.0801698e-05 0.0001980554 -0.0022683512 0.0020378907 -390.63077 0 19400 -390.63077 -390.63077 4.3615933e-07 -2.7191018e-05 4.1877981e-05 -1.3378485e-05 -390.63077 0 19500 -390.63077 -390.63077 1.5182815e-06 1.6833143e-06 1.6579415e-06 1.2135885e-06 -390.63077 0 19600 -390.63077 -390.63077 -1.2252027e-08 -1.1214636e-08 -9.9491398e-09 -1.5592305e-08 -390.63077 0 19603 -390.63077 -390.63077 -1.0985817e-09 4.0112914e-09 5.2483837e-09 -1.255542e-08 -390.63077 0 Loop time of 0.774828 on 1 procs for 726 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.630736199 -390.630767682 -390.630767682 Force two-norm initial, final = 0.0694289 2.27281e-11 Force max component initial, final = 0.0660801 1.49278e-11 Final line search alpha, max atom move = 1 1.49278e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69419 | 0.69419 | 0.69419 | 0.0 | 89.59 Neigh | 0.0092916 | 0.0092916 | 0.0092916 | 0.0 | 1.20 Comm | 0.01737 | 0.01737 | 0.01737 | 0.0 | 2.24 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.08 Other | | 0.05316 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 19603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19603 -390.62558 -390.62558 19.083759 0.56709053 10.640109 46.044076 -390.62558 0 19700 -390.6256 -390.6256 0.38585643 0.60571705 0.051309465 0.50054277 -390.6256 0 19800 -390.6256 -390.6256 0.24337212 0.099192057 0.43237893 0.19854536 -390.6256 0 19900 -390.6256 -390.6256 0.13483372 0.18568069 0.16389299 0.05492748 -390.6256 0 20000 -390.6256 -390.6256 0.080505263 0.17469146 -0.011382436 0.07820676 -390.6256 0 20100 -390.6256 -390.6256 0.0039891429 0.011827001 -0.0070455684 0.0071859962 -390.6256 0 20200 -390.6256 -390.6256 0.0017515922 0.0020447576 -3.3992044e-05 0.0032440112 -390.6256 0 20300 -390.6256 -390.6256 0.00011992285 0.00019854775 8.7416367e-06 0.00015247917 -390.6256 0 20400 -390.6256 -390.6256 -1.0662597e-09 1.2893173e-08 -4.6896379e-09 -1.1402314e-08 -390.6256 0 20500 -390.6256 -390.6256 2.6295741e-09 1.2791539e-08 1.6192957e-09 -6.5221129e-09 -390.6256 0 20600 -390.6256 -390.6256 -4.4833509e-09 -4.9693579e-09 -3.5350287e-09 -4.9456662e-09 -390.6256 0 20603 -390.6256 -390.6256 -1.0137714e-09 -6.9529375e-10 -1.6800498e-09 -6.6597076e-10 -390.6256 0 Loop time of 1.3528 on 1 procs for 1000 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.625580696 -390.625600086 -390.625600086 Force two-norm initial, final = 0.0571846 2.69494e-12 Force max component initial, final = 0.0547474 1.99769e-12 Final line search alpha, max atom move = 1 1.99769e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 86.99 Neigh | 0.0065954 | 0.0065954 | 0.0065954 | 0.0 | 0.49 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 1.77 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.07 Other | | 0.1443 | | | 10.67 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 20603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20603 -390.62059 -390.62059 12.329802 -7.6960768 9.7639369 34.921546 -390.62059 0 20700 -390.6206 -390.6206 0.19219268 0.14840921 0.32808441 0.10008441 -390.6206 0 20800 -390.6206 -390.6206 0.16647881 0.11082775 0.11850583 0.27010286 -390.6206 0 20900 -390.6206 -390.6206 0.20503396 0.35497159 0.027787711 0.23234256 -390.6206 0 20984 -390.6206 -390.6206 -0.046922605 -0.027808334 -0.056288444 -0.056671038 -390.6206 0 Loop time of 0.494292 on 1 procs for 381 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.620588059 -390.620597461 -390.620597461 Force two-norm initial, final = 0.0446201 0.000157785 Force max component initial, final = 0.0415236 6.73838e-05 Final line search alpha, max atom move = 1 6.73838e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4114 | 0.4114 | 0.4114 | 0.0 | 83.23 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.44 Comm | 0.0088046 | 0.0088046 | 0.0088046 | 0.0 | 1.78 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.07 Other | | 0.07152 | | | 14.47 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 20984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20984 -390.6157 -390.6157 6.0835268 -15.36231 8.8050209 24.80787 -390.6157 0 21000 -390.61571 -390.61571 0.51085159 0.61721918 0.6762031 0.23913249 -390.61571 0 21100 -390.61571 -390.61571 0.02462084 0.011458296 0.044593591 0.017810633 -390.61571 0 21200 -390.61571 -390.61571 0.014001314 0.011518071 0.010988575 0.019497295 -390.61571 0 21300 -390.61571 -390.61571 0.00034743545 0.00089296584 0.00098604826 -0.00083670776 -390.61571 0 21400 -390.61571 -390.61571 -1.5646406e-08 -6.0683216e-07 1.2507132e-06 -6.9082027e-07 -390.61571 0 21500 -390.61571 -390.61571 1.2721175e-09 -2.7126939e-08 -2.4541176e-08 5.5484467e-08 -390.61571 0 21600 -390.61571 -390.61571 1.8183161e-08 4.8955858e-08 -1.6360228e-08 2.1953851e-08 -390.61571 0 21668 -390.61571 -390.61571 5.6863939e-09 3.5759924e-09 4.0972047e-09 9.3859846e-09 -390.61571 0 Loop time of 0.543704 on 1 procs for 684 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 = -390.615704953 -390.615708995 -390.615708995 Force two-norm initial, final = 0.0364389 1.46954e-11 Force max component initial, final = 0.0294984 1.11604e-11 Final line search alpha, max atom move = 1 1.11604e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47794 | 0.47794 | 0.47794 | 0.0 | 87.90 Neigh | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.33 Comm | 0.015244 | 0.015244 | 0.015244 | 0.0 | 2.80 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.11 Other | | 0.048 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 21668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21668 -390.6109 -390.6109 0.86663976 -21.921358 8.0160572 16.50522 -390.6109 0 21700 -390.6109 -390.6109 0.027114102 0.15761975 0.0021875997 -0.078465041 -390.6109 0 21800 -390.6109 -390.6109 0.16441256 0.19464008 0.12815725 0.17044035 -390.6109 0 21900 -390.6109 -390.6109 0.028257417 0.054558395 0.017404422 0.012809433 -390.6109 0 22000 -390.6109 -390.6109 -0.020992538 -0.020325117 -0.0034264874 -0.03922601 -390.6109 0 22100 -390.6109 -390.6109 0.0020375674 0.0040113101 0.00099349091 0.0011079012 -390.6109 0 22200 -390.6109 -390.6109 8.2859679e-06 1.0095443e-05 1.4610221e-05 1.5223942e-07 -390.6109 0 22212 -390.6109 -390.6109 -1.4463181e-05 -8.6444299e-05 0.00014332757 -0.00010027282 -390.6109 0 Loop time of 0.461235 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.610898104 -390.610899859 -390.610899859 Force two-norm initial, final = 0.0340434 2.33438e-07 Force max component initial, final = 0.0260664 1.70427e-07 Final line search alpha, max atom move = 1 1.70427e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40594 | 0.40594 | 0.40594 | 0.0 | 88.01 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.15 Comm | 0.012849 | 0.012849 | 0.012849 | 0.0 | 2.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.11 Other | | 0.04112 | | | 8.92 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 22212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22212 -390.60615 -390.60615 -3.5326739 -27.458076 7.2352756 9.6247785 -390.60615 0 22300 -390.60615 -390.60615 0.11782697 0.11158336 0.13837686 0.10352071 -390.60615 0 22400 -390.60615 -390.60615 -0.0046621318 -0.0071643285 0.006242632 -0.013064699 -390.60615 0 22500 -390.60615 -390.60615 0.0021107662 0.00034332313 0.0019283682 0.0040606072 -390.60615 0 22571 -390.60615 -390.60615 2.5630238e-06 4.6045659e-05 -5.0715975e-05 1.2359387e-05 -390.60615 0 Loop time of 0.47142 on 1 procs for 359 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.606146122 -390.606147477 -390.606147477 Force two-norm initial, final = 0.0357315 4.49294e-07 Force max component initial, final = 0.0326501 1.07601e-07 Final line search alpha, max atom move = 1 1.07601e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41241 | 0.41241 | 0.41241 | 0.0 | 87.48 Neigh | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.23 Comm | 0.0088203 | 0.0088203 | 0.0088203 | 0.0 | 1.87 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.08 Other | | 0.04866 | | | 10.32 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 22571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22571 -390.60144 -390.60144 -7.3196569 -32.085227 6.3893062 3.7369506 -390.60144 0 22600 -390.60144 -390.60144 0.00072060611 -0.0051603171 0.023632092 -0.016309957 -390.60144 0 22700 -390.60144 -390.60144 -0.00097083453 0.0093368825 -0.0038008809 -0.0084485053 -390.60144 0 22800 -390.60144 -390.60144 -1.9424433e-05 0.00019102088 0.00024807455 -0.00049736873 -390.60144 0 22900 -390.60144 -390.60144 2.5710564e-05 1.1184495e-05 2.6726018e-05 3.9221179e-05 -390.60144 0 23000 -390.60144 -390.60144 1.1990242e-09 9.7333066e-09 -5.3618881e-09 -7.7434601e-10 -390.60144 0 23100 -390.60144 -390.60144 6.8707208e-09 1.059084e-08 6.4441945e-10 9.376903e-09 -390.60144 0 23113 -390.60144 -390.60144 -2.2671484e-09 9.271983e-10 -6.7435784e-09 -9.8506499e-10 -390.60144 0 Loop time of 0.585323 on 1 procs for 542 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.601435793 -390.601437745 -390.601437745 Force two-norm initial, final = 0.0393514 8.74698e-12 Force max component initial, final = 0.038152 8.01843e-12 Final line search alpha, max atom move = 1 8.01843e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5311 | 0.5311 | 0.5311 | 0.0 | 90.74 Neigh | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.23 Comm | 0.012734 | 0.012734 | 0.012734 | 0.0 | 2.18 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.03946 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 23113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23113 -390.59676 -390.59676 -10.384875 -35.844269 5.6578077 -0.96816294 -390.59676 0 23200 -390.59676 -390.59676 -0.030278419 0.0094735608 -0.043204296 -0.057104521 -390.59676 0 23300 -390.59676 -390.59676 -0.0019599566 -0.00058219664 0.0060036966 -0.01130137 -390.59676 0 23400 -390.59676 -390.59676 -0.0019537025 -0.00078428035 -0.0027252092 -0.0023516179 -390.59676 0 23500 -390.59676 -390.59676 -4.1157394e-07 1.8769982e-06 -2.4157329e-06 -6.9598711e-07 -390.59676 0 23600 -390.59676 -390.59676 -2.8943615e-09 -5.2562916e-09 -7.3001374e-09 3.8733446e-09 -390.59676 0 23610 -390.59676 -390.59676 -1.3804954e-09 2.3634727e-08 -4.8709108e-08 2.0932895e-08 -390.59676 0 Loop time of 0.721361 on 1 procs for 497 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.59675953 -390.5967625 -390.5967625 Force two-norm initial, final = 0.0434866 9.10914e-11 Force max component initial, final = 0.0426214 5.79165e-11 Final line search alpha, max atom move = 1 5.79165e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67131 | 0.67131 | 0.67131 | 0.0 | 93.06 Neigh | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.15 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 1.62 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.07 Other | | 0.03674 | | | 5.09 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 23610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23610 -390.59211 -390.59211 -12.838282 -38.754338 4.9899679 -4.7504764 -390.59211 0 23700 -390.59212 -390.59212 -0.061939272 0.10945535 -0.29182313 -0.0034500333 -390.59212 0 23800 -390.59212 -390.59212 -0.0021335062 0.029346081 -0.013267029 -0.022479571 -390.59212 0 23900 -390.59212 -390.59212 0.00023021997 -0.0020977744 -3.1702201e-05 0.0028201365 -390.59212 0 24000 -390.59212 -390.59212 -2.1679775e-06 -3.0135699e-05 -1.0103032e-05 3.3734799e-05 -390.59212 0 24033 -390.59212 -390.59212 6.4809265e-05 -3.87247e-05 -2.944008e-06 0.0002360965 -390.59212 0 Loop time of 0.362149 on 1 procs for 423 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.592113506 -390.592117661 -390.592117661 Force two-norm initial, final = 0.047237 2.85786e-07 Force max component initial, final = 0.046081 2.80725e-07 Final line search alpha, max atom move = 1 2.80725e-07 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31693 | 0.31693 | 0.31693 | 0.0 | 87.51 Neigh | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.39 Comm | 0.010203 | 0.010203 | 0.010203 | 0.0 | 2.82 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.11 Other | | 0.03311 | | | 9.14 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 24033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24033 -390.5875 -390.5875 -14.725773 -40.834624 4.3401875 -7.682882 -390.5875 0 24100 -390.5875 -390.5875 -0.0042711912 0.073974644 -0.38027522 0.293487 -390.5875 0 24200 -390.5875 -390.5875 -0.044895898 -0.048058089 -0.21579613 0.12916652 -390.5875 0 24300 -390.5875 -390.5875 -0.017221596 -0.0220513 -0.020358734 -0.0092547539 -390.5875 0 24400 -390.5875 -390.5875 -0.00066796678 0.0011791926 -0.00041220293 -0.00277089 -390.5875 0 24500 -390.5875 -390.5875 -2.0323742e-05 -0.00099872327 -0.0004833089 0.0014210609 -390.5875 0 24600 -390.5875 -390.5875 1.0146635e-06 -9.6589476e-06 2.0527557e-06 1.0650182e-05 -390.5875 0 24700 -390.5875 -390.5875 -1.4278549e-08 -1.4708655e-07 8.9144299e-09 9.5336472e-08 -390.5875 0 24784 -390.5875 -390.5875 1.8266468e-09 1.6870832e-09 1.4400476e-09 2.3528097e-09 -390.5875 0 Loop time of 0.754309 on 1 procs for 751 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.587496796 -390.587501972 -390.587501972 Force two-norm initial, final = 0.0501929 4.2e-12 Force max component initial, final = 0.0485538 2.7975e-12 Final line search alpha, max atom move = 1 2.7975e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67227 | 0.67227 | 0.67227 | 0.0 | 89.12 Neigh | 0.0027738 | 0.0027738 | 0.0027738 | 0.0 | 0.37 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.51 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.10 Other | | 0.05949 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 24784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24784 -390.58291 -390.58291 -16.04748 -42.116606 3.7854039 -9.8112383 -390.58291 0 24800 -390.58292 -390.58292 -1.4019827 -0.54488582 -4.2200909 0.55902873 -390.58292 0 24900 -390.58292 -390.58292 -0.48018607 -0.47703473 -0.82428487 -0.13923859 -390.58292 0 25000 -390.58292 -390.58292 0.0076811925 0.0030293033 0.003373442 0.016640832 -390.58292 0 25100 -390.58292 -390.58292 0.017417062 0.020349055 0.019121621 0.012780509 -390.58292 0 25200 -390.58292 -390.58292 0.0012676055 0.0013015708 0.001019747 0.0014814987 -390.58292 0 25300 -390.58292 -390.58292 9.1945792e-07 -9.4405403e-08 -3.1385832e-06 5.9913624e-06 -390.58292 0 25400 -390.58292 -390.58292 1.1976631e-08 -3.709397e-08 3.6793877e-08 3.6229985e-08 -390.58292 0 25500 -390.58292 -390.58292 5.4511583e-09 3.6146824e-09 6.1274847e-09 6.6113078e-09 -390.58292 0 25515 -390.58292 -390.58292 5.9168741e-09 8.7001545e-09 6.661027e-09 2.3894409e-09 -390.58292 0 Loop time of 1.05769 on 1 procs for 731 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.582909916 -390.582915912 -390.582915912 Force two-norm initial, final = 0.0521928 1.34256e-11 Force max component initial, final = 0.0500771 1.03449e-11 Final line search alpha, max atom move = 1 1.03449e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91546 | 0.91546 | 0.91546 | 0.0 | 86.55 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 1.77 Comm | 0.045938 | 0.045938 | 0.045938 | 0.0 | 4.34 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.07665 | | | 7.25 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 25515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25515 -390.57835 -390.57835 -16.843979 -42.663769 3.3117953 -11.179964 -390.57835 0 25600 -390.57836 -390.57836 -0.035474239 -0.37660883 -0.051322039 0.32150815 -390.57836 0 25700 -390.57836 -390.57836 0.0053750692 -0.014016904 0.021636743 0.0085053689 -390.57836 0 25800 -390.57836 -390.57836 -0.00014114212 -0.00038789698 -0.0054408614 0.005405332 -390.57836 0 25900 -390.57836 -390.57836 -0.00030314458 -0.0015544827 -0.0024840216 0.0031290706 -390.57836 0 26000 -390.57836 -390.57836 -1.6239557e-05 -2.2103002e-05 -1.4960062e-05 -1.1655606e-05 -390.57836 0 26100 -390.57836 -390.57836 -8.6012854e-07 -6.8720712e-07 -1.010529e-06 -8.8264946e-07 -390.57836 0 26194 -390.57836 -390.57836 -3.7066829e-09 1.4224859e-08 -5.8954842e-09 -1.9449424e-08 -390.57836 0 Loop time of 0.559651 on 1 procs for 679 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 = -390.578354656 -390.578361046 -390.578361046 Force two-norm initial, final = 0.0531965 3.47859e-11 Force max component initial, final = 0.0507266 2.31245e-11 Final line search alpha, max atom move = 1 2.31245e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49036 | 0.49036 | 0.49036 | 0.0 | 87.62 Neigh | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.38 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 2.84 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.11 Other | | 0.05051 | | | 9.02 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 26194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26194 -390.57383 -390.57383 -17.2164 -42.497871 2.8666421 -12.017971 -390.57383 0 26200 -390.57384 -390.57384 7.0076789 4.0191375 5.2921468 11.711752 -390.57384 0 26300 -390.57384 -390.57384 -0.022540172 -0.022214013 -0.023391198 -0.022015304 -390.57384 0 26400 -390.57384 -390.57384 -0.0013115454 -0.00039977996 -0.0018342346 -0.0017006215 -390.57384 0 26500 -390.57384 -390.57384 -4.5620768e-06 -2.9106248e-05 0.00012153903 -0.00010611901 -390.57384 0 26600 -390.57384 -390.57384 3.591043e-08 -1.6613269e-07 2.7561214e-07 -1.7481539e-09 -390.57384 0 26685 -390.57384 -390.57384 7.2167816e-09 2.8502633e-09 -1.8712381e-09 2.067132e-08 -390.57384 0 Loop time of 0.416882 on 1 procs for 491 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.573832954 -390.573839482 -390.573839482 Force two-norm initial, final = 0.0532425 2.57542e-11 Force max component initial, final = 0.0505283 2.45767e-11 Final line search alpha, max atom move = 1 2.45767e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36486 | 0.36486 | 0.36486 | 0.0 | 87.52 Neigh | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.49 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 2.81 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03771 | | | 9.05 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 26685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26685 -390.56935 -390.56935 -17.050188 -41.616203 2.5421175 -12.076479 -390.56935 0 26700 -390.56935 -390.56935 0.019568275 3.7755709 -2.5142595 -1.2026065 -390.56935 0 26800 -390.56935 -390.56935 -0.0029406627 -0.016005892 -0.0374413 0.044625204 -390.56935 0 26900 -390.56935 -390.56935 0.0048847726 0.010626683 0.0015000877 0.0025275468 -390.56935 0 27000 -390.56935 -390.56935 -0.00063142386 -0.0003455462 -0.00080317469 -0.00074555068 -390.56935 0 27050 -390.56935 -390.56935 1.2899764e-07 -4.349414e-05 5.570046e-05 -1.1819327e-05 -390.56935 0 Loop time of 0.320102 on 1 procs for 365 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.569347428 -390.569353682 -390.569353682 Force two-norm initial, final = 0.0522163 1.02466e-07 Force max component initial, final = 0.0494789 6.6221e-08 Final line search alpha, max atom move = 1 6.6221e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28193 | 0.28193 | 0.28193 | 0.0 | 88.08 Neigh | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.44 Comm | 0.0086629 | 0.0086629 | 0.0086629 | 0.0 | 2.71 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.10 Other | | 0.02769 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 27050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27050 -390.5649 -390.5649 -16.439326 -40.054955 2.2765325 -11.539556 -390.5649 0 27100 -390.56491 -390.56491 -0.16418384 -0.33176682 -0.1711245 0.010339802 -390.56491 0 27200 -390.56491 -390.56491 -0.0023232752 -0.00089099283 -0.00077366144 -0.0053051714 -390.56491 0 27300 -390.56491 -390.56491 -5.5076108e-06 0.00023631012 -0.00023895735 -1.3875601e-05 -390.56491 0 27400 -390.56491 -390.56491 -7.5330041e-05 -0.0001295932 -3.2266571e-05 -6.4130349e-05 -390.56491 0 27500 -390.56491 -390.56491 -4.8205495e-09 1.9813035e-09 -9.9512311e-09 -6.491721e-09 -390.56491 0 27560 -390.56491 -390.56491 -1.0251662e-08 -1.3954315e-08 3.499289e-09 -2.0299961e-08 -390.56491 0 Loop time of 0.420676 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.564900577 -390.564906269 -390.564906269 Force two-norm initial, final = 0.0502075 3.17874e-11 Force max component initial, final = 0.0476216 2.41341e-11 Final line search alpha, max atom move = 1 2.41341e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36755 | 0.36755 | 0.36755 | 0.0 | 87.37 Neigh | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.52 Comm | 0.012444 | 0.012444 | 0.012444 | 0.0 | 2.96 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.11 Other | | 0.03793 | | | 9.02 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 27560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27560 -390.5605 -390.5605 -15.527573 -37.932679 2.0351128 -10.685152 -390.5605 0 27600 -390.5605 -390.5605 0.11054186 -0.24244901 0.18993525 0.38413936 -390.5605 0 27700 -390.5605 -390.5605 -0.050410268 -0.15247543 0.035435253 -0.034190625 -390.5605 0 27800 -390.5605 -390.5605 -0.013815482 0.00020364243 -0.010684256 -0.030965832 -390.5605 0 27900 -390.5605 -390.5605 -0.014910171 -0.014834906 -0.014029625 -0.015865981 -390.5605 0 28000 -390.5605 -390.5605 -0.00016855135 -0.00019229008 0.0016130122 -0.0019263761 -390.5605 0 28100 -390.5605 -390.5605 -1.7015927e-05 -1.4210776e-05 -1.7145974e-05 -1.969103e-05 -390.5605 0 28200 -390.5605 -390.5605 -9.6962141e-08 -6.7654451e-07 7.2209618e-07 -3.3643809e-07 -390.5605 0 28300 -390.5605 -390.5605 -1.7534283e-07 -1.3792232e-07 -1.9717569e-07 -1.9093047e-07 -390.5605 0 28400 -390.5605 -390.5605 -4.2547923e-09 -3.3205102e-09 -4.261092e-09 -5.1827745e-09 -390.5605 0 28442 -390.5605 -390.5605 2.5063786e-09 2.6428853e-09 1.5310956e-09 3.345155e-09 -390.5605 0 Loop time of 0.969507 on 1 procs for 882 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.560495009 -390.560499963 -390.560499963 Force two-norm initial, final = 0.0474469 5.51887e-12 Force max component initial, final = 0.0450974 3.97689e-12 Final line search alpha, max atom move = 1 3.97689e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82583 | 0.82583 | 0.82583 | 0.0 | 85.18 Neigh | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.21 Comm | 0.035915 | 0.035915 | 0.035915 | 0.0 | 3.70 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.08 Other | | 0.1048 | | | 10.81 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 28442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28442 -390.55613 -390.55613 -14.20889 -35.218146 1.879308 -9.2878325 -390.55613 0 28500 -390.55614 -390.55614 0.13035936 0.56976459 -0.29243609 0.11374957 -390.55614 0 28600 -390.55614 -390.55614 0.08141521 0.23224091 -0.04798264 0.05998736 -390.55614 0 28700 -390.55614 -390.55614 0.053714958 0.054627761 0.03542442 0.071092693 -390.55614 0 28800 -390.55614 -390.55614 0.0026793176 -0.0034527669 0.013571745 -0.0020810247 -390.55614 0 28900 -390.55614 -390.55614 0.00085530719 0.0017867318 0.00092871049 -0.00014952071 -390.55614 0 29000 -390.55614 -390.55614 -8.9613748e-06 2.5773917e-06 -2.5528636e-05 -3.9328797e-06 -390.55614 0 29100 -390.55614 -390.55614 1.5992298e-08 2.5244807e-08 5.8628373e-08 -3.5896284e-08 -390.55614 0 29200 -390.55614 -390.55614 5.9862083e-08 2.8161788e-08 7.7950803e-08 7.3473659e-08 -390.55614 0 29289 -390.55614 -390.55614 -5.1356439e-09 -5.8662538e-09 -3.6719956e-09 -5.8686822e-09 -390.55614 0 Loop time of 0.780357 on 1 procs for 847 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.556133534 -390.556137599 -390.556137599 Force two-norm initial, final = 0.0438296 1.10655e-11 Force max component initial, final = 0.0418693 6.97686e-12 Final line search alpha, max atom move = 1 6.97686e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6678 | 0.6678 | 0.6678 | 0.0 | 85.58 Neigh | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.18 Comm | 0.019827 | 0.019827 | 0.019827 | 0.0 | 2.54 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.0904 | | | 11.58 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 29289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29289 -390.55182 -390.55182 -12.433862 -31.935181 1.8448744 -7.2112796 -390.55182 0 29300 -390.55182 -390.55182 -2.6803566 -2.6643566 -1.7000105 -3.6767026 -390.55182 0 29400 -390.55182 -390.55182 0.45394407 0.53042032 0.38805923 0.44335265 -390.55182 0 29500 -390.55182 -390.55182 -0.0043746501 0.027479177 -0.0032096134 -0.037393514 -390.55182 0 29600 -390.55182 -390.55182 -0.018257328 -0.011134761 -0.020363118 -0.023274107 -390.55182 0 29700 -390.55182 -390.55182 0.00025447631 0.00076735549 -0.00075798807 0.00075406151 -390.55182 0 29800 -390.55182 -390.55182 0.00083631324 0.00100705 0.0007224182 0.00077947154 -390.55182 0 29900 -390.55182 -390.55182 1.4513657e-06 -2.3883995e-06 6.8834093e-06 -1.4091258e-07 -390.55182 0 29960 -390.55182 -390.55182 3.5777235e-07 2.8903337e-07 4.3505294e-07 3.4923075e-07 -390.55182 0 Loop time of 0.653356 on 1 procs for 671 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551819162 -390.551822216 -390.551822216 Force two-norm initial, final = 0.0393728 1.46197e-09 Force max component initial, final = 0.0379656 5.17188e-10 Final line search alpha, max atom move = 1 5.17188e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58165 | 0.58165 | 0.58165 | 0.0 | 89.03 Neigh | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.21 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 2.51 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05316 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 29960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29960 -390.54756 -390.54756 -10.5122 -28.251824 1.7723397 -5.0571152 -390.54756 0 30000 -390.54756 -390.54756 0.52184504 0.457977 0.30047153 0.8070866 -390.54756 0 30100 -390.54756 -390.54756 -0.085059619 -0.0032196168 -0.11069591 -0.14126333 -390.54756 0 30200 -390.54756 -390.54756 -0.0040054445 0.0040129925 -0.018844275 0.0028149491 -390.54756 0 30300 -390.54756 -390.54756 -0.0017259341 0.0071337207 0.0040605135 -0.016372037 -390.54756 0 30400 -390.54756 -390.54756 0.00020543012 0.00022496466 0.00017062557 0.00022070013 -390.54756 0 30500 -390.54756 -390.54756 1.2830758e-06 1.1487709e-06 1.2801596e-06 1.4202968e-06 -390.54756 0 30524 -390.54756 -390.54756 1.9732885e-07 -8.3434075e-07 -2.7009635e-06 4.1272908e-06 -390.54756 0 Loop time of 0.606708 on 1 procs for 564 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547555267 -390.547557416 -390.547557416 Force two-norm initial, final = 0.0344949 6.04383e-09 Force max component initial, final = 0.0335862 4.90649e-09 Final line search alpha, max atom move = 1 4.90649e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53317 | 0.53317 | 0.53317 | 0.0 | 87.88 Neigh | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.28 Comm | 0.013673 | 0.013673 | 0.013673 | 0.0 | 2.25 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.10 Other | | 0.05745 | | | 9.47 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30524 -390.54335 -390.54335 -8.2343975 -24.13665 1.8130361 -2.3795789 -390.54335 0 30600 -390.54335 -390.54335 0.01051329 0.10018927 -0.019027984 -0.049621415 -390.54335 0 30700 -390.54335 -390.54335 0.012986269 0.015521293 0.007786429 0.015651084 -390.54335 0 30800 -390.54335 -390.54335 0.00029030424 0.0020021442 0.0001720157 -0.0013032472 -390.54335 0 30900 -390.54335 -390.54335 -8.6351521e-07 6.8585115e-06 -1.5222007e-05 5.7729494e-06 -390.54335 0 30951 -390.54335 -390.54335 3.6223211e-09 -8.991751e-08 -1.035996e-07 2.0438408e-07 -390.54335 0 Loop time of 0.353936 on 1 procs for 427 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543345885 -390.543347183 -390.543347183 Force two-norm initial, final = 0.0291284 3.1978e-10 Force max component initial, final = 0.0286936 2.42967e-10 Final line search alpha, max atom move = 1 2.42967e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3107 | 0.3107 | 0.3107 | 0.0 | 87.78 Neigh | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.19 Comm | 0.010014 | 0.010014 | 0.010014 | 0.0 | 2.83 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.11 Other | | 0.03208 | | | 9.06 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 30951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30951 -390.5392 -390.5392 -5.8041179 -19.680486 1.8468119 0.42132083 -390.5392 0 31000 -390.5392 -390.5392 -0.015739306 0.0068159881 -0.036608621 -0.017425284 -390.5392 0 31100 -390.5392 -390.5392 0.0010882539 0.0035686313 -0.00069657368 0.0003927042 -390.5392 0 31180 -390.5392 -390.5392 -0.0015405604 -0.0022954034 -0.00019700229 -0.0021292756 -390.5392 0 Loop time of 0.20119 on 1 procs for 229 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.539195573 -390.539196274 -390.539196274 Force two-norm initial, final = 0.0236318 3.76415e-06 Force max component initial, final = 0.0233959 2.72879e-06 Final line search alpha, max atom move = 1 2.72879e-06 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17607 | 0.17607 | 0.17607 | 0.0 | 87.51 Neigh | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.34 Comm | 0.0056715 | 0.0056715 | 0.0056715 | 0.0 | 2.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.11 Other | | 0.0185 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 31180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31180 -390.53511 -390.53511 -3.1618804 -14.935699 1.9294214 3.520636 -390.53511 0 31200 -390.53511 -390.53511 -0.0065831661 0.16116723 0.34641441 -0.52733114 -390.53511 0 31300 -390.53511 -390.53511 -0.029691848 -0.13313646 0.09389918 -0.049838267 -390.53511 0 31400 -390.53511 -390.53511 -0.008102573 0.015985437 -0.029059666 -0.01123349 -390.53511 0 31500 -390.53511 -390.53511 -0.0027514579 0.0050949047 -0.001940566 -0.011408713 -390.53511 0 31600 -390.53511 -390.53511 -2.6074614e-05 0.00084381877 0.00035903893 -0.0012810815 -390.53511 0 31700 -390.53511 -390.53511 -2.7220686e-06 -1.5971166e-05 2.4551415e-05 -1.6746454e-05 -390.53511 0 31800 -390.53511 -390.53511 -1.270935e-07 -1.2159349e-07 -1.234256e-07 -1.3626141e-07 -390.53511 0 31890 -390.53511 -390.53511 6.2727266e-09 5.6027697e-09 5.6783304e-09 7.5370799e-09 -390.53511 0 Loop time of 0.586382 on 1 procs for 710 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.535110018 -390.535110357 -390.535110357 Force two-norm initial, final = 0.0184355 1.46308e-11 Force max component initial, final = 0.0177552 8.9598e-12 Final line search alpha, max atom move = 1 8.9598e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 87.91 Neigh | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.11 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.82 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.11 Other | | 0.05289 | | | 9.02 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 31890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31890 -390.5311 -390.5311 -0.42254802 -10.009173 2.0044371 6.7370923 -390.5311 0 31900 -390.5311 -390.5311 0.27343631 0.28834406 0.25150306 0.2804618 -390.5311 0 32000 -390.5311 -390.5311 0.062716977 0.13619529 -0.049425975 0.10138162 -390.5311 0 32100 -390.5311 -390.5311 -0.015771126 -0.022542064 -0.0074951665 -0.017276147 -390.5311 0 32132 -390.5311 -390.5311 0.0084398845 0.0017830594 0.01407701 0.0094595846 -390.5311 0 Loop time of 0.395995 on 1 procs for 242 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.531095713 -390.531096003 -390.531096003 Force two-norm initial, final = 0.0145599 2.18169e-05 Force max component initial, final = 0.0118986 1.67343e-05 Final line search alpha, max atom move = 1 1.67343e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34232 | 0.34232 | 0.34232 | 0.0 | 86.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005909 | 0.005909 | 0.005909 | 0.0 | 1.49 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.06 Other | | 0.04747 | | | 11.99 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 32132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32132 -390.52716 -390.52716 2.4484662 -4.9118408 2.1285868 10.128652 -390.52716 0 32200 -390.52716 -390.52716 -0.027755133 -0.013796251 -0.033767745 -0.035701404 -390.52716 0 32300 -390.52716 -390.52716 -0.0063602964 -0.033403385 0.017301921 -0.0029794254 -390.52716 0 32400 -390.52716 -390.52716 -2.4855797e-05 -2.2145357e-06 -3.1392179e-05 -4.0960677e-05 -390.52716 0 32500 -390.52716 -390.52716 -2.0161077e-08 -9.4137436e-07 -6.0907245e-07 1.4899636e-06 -390.52716 0 32600 -390.52716 -390.52716 -6.7082091e-08 -2.1264628e-08 -5.5462657e-08 -1.2451899e-07 -390.52716 0 32696 -390.52716 -390.52716 7.164131e-09 7.2134834e-09 -5.9593735e-09 2.0238283e-08 -390.52716 0 Loop time of 0.982919 on 1 procs for 564 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.527160266 -390.527160858 -390.527160858 Force two-norm initial, final = 0.0137106 2.67684e-11 Force max component initial, final = 0.0120407 2.40585e-11 Final line search alpha, max atom move = 1 2.40585e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85042 | 0.85042 | 0.85042 | 0.0 | 86.52 Neigh | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.11 Comm | 0.029979 | 0.029979 | 0.029979 | 0.0 | 3.05 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.1007 | | | 10.25 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 32696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32696 -390.52331 -390.52331 5.3260966 0.22603066 2.2509716 13.501287 -390.52331 0 32700 -390.52331 -390.52331 -1.3927937 -5.6106129 -3.7869133 5.2191452 -390.52331 0 32800 -390.52331 -390.52331 0.30410852 0.097246105 0.31079884 0.50428062 -390.52331 0 32900 -390.52331 -390.52331 -0.094659223 -0.1350362 -0.050747225 -0.098194241 -390.52331 0 33000 -390.52331 -390.52331 -0.0072558459 -0.037761846 0.026539549 -0.010545241 -390.52331 0 33012 -390.52331 -390.52331 0.0050023005 0.0025835223 0.054184524 -0.041761145 -390.52331 0 Loop time of 0.295222 on 1 procs for 316 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 = -390.523312416 -390.523313645 -390.523313645 Force two-norm initial, final = 0.0165065 9.90034e-05 Force max component initial, final = 0.01605 6.44139e-05 Final line search alpha, max atom move = 1 6.44139e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26012 | 0.26012 | 0.26012 | 0.0 | 88.11 Neigh | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.46 Comm | 0.0079646 | 0.0079646 | 0.0079646 | 0.0 | 2.70 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.10 Other | | 0.0254 | | | 8.60 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 33012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33012 -390.51956 -390.51956 8.1218136 5.3319552 2.3228951 16.710591 -390.51956 0 33100 -390.51956 -390.51956 0.28838161 0.43673239 0.43830117 -0.0098887384 -390.51956 0 33200 -390.51956 -390.51956 0.0010063658 0.022414357 0.0015745281 -0.020969788 -390.51956 0 33229 -390.51956 -390.51956 -0.001110188 0.0379376 0.0013362686 -0.042604432 -390.51956 0 Loop time of 0.195169 on 1 procs for 217 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519561852 -390.519564065 -390.519564065 Force two-norm initial, final = 0.0213984 7.00651e-05 Force max component initial, final = 0.0198653 5.06474e-05 Final line search alpha, max atom move = 1 5.06474e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17043 | 0.17043 | 0.17043 | 0.0 | 87.33 Neigh | 0.0025487 | 0.0025487 | 0.0025487 | 0.0 | 1.31 Comm | 0.0052543 | 0.0052543 | 0.0052543 | 0.0 | 2.69 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.03 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.10 Other | | 0.01669 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 33229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33229 -390.51592 -390.51592 10.933101 10.39823 2.3639188 20.037154 -390.51592 0 33300 -390.51592 -390.51592 -0.040623394 -0.081263197 -0.014559761 -0.026047225 -390.51592 0 33400 -390.51592 -390.51592 0.25759963 0.33244259 0.25723187 0.18312442 -390.51592 0 33500 -390.51592 -390.51592 0.0074170684 0.0056289106 0.0048114323 0.011810862 -390.51592 0 33600 -390.51592 -390.51592 0.0013009702 0.00074528345 0.0019528432 0.001204784 -390.51592 0 33700 -390.51592 -390.51592 3.8163769e-09 -1.004112e-07 -2.5768817e-08 1.3762914e-07 -390.51592 0 33743 -390.51592 -390.51592 4.847716e-09 1.4747026e-08 5.9398187e-10 -7.9785994e-10 -390.51592 0 Loop time of 0.619978 on 1 procs for 514 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515919366 -390.515922887 -390.515922887 Force two-norm initial, final = 0.0274643 5.8565e-11 Force max component initial, final = 0.0238201 1.75313e-11 Final line search alpha, max atom move = 1 1.75313e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56017 | 0.56017 | 0.56017 | 0.0 | 90.35 Neigh | 0.0036783 | 0.0036783 | 0.0036783 | 0.0 | 0.59 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 2.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.09 Other | | 0.04239 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 33743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33743 -390.5124 -390.5124 13.575334 15.250275 2.3507808 23.124947 -390.5124 0 33800 -390.5124 -390.5124 0.21706805 0.029306729 -0.36594002 0.98783745 -390.5124 0 33900 -390.5124 -390.5124 0.4174593 0.54822796 0.72243803 -0.018288105 -390.5124 0 34000 -390.5124 -390.5124 0.15607817 -0.054669611 0.29180653 0.2310976 -390.5124 0 34100 -390.5124 -390.5124 0.14977073 -0.38748807 -0.14508693 0.98188717 -390.5124 0 34200 -390.5124 -390.5124 -0.0056832716 -0.0055696656 -0.01360596 0.0021258105 -390.5124 0 34300 -390.5124 -390.5124 -0.0019835059 -0.0029102896 -0.0018740959 -0.0011661321 -390.5124 0 34400 -390.5124 -390.5124 -0.0015525392 -0.0011978323 -0.0017335174 -0.001726268 -390.5124 0 34500 -390.5124 -390.5124 1.0534316e-07 1.2627767e-05 -1.5051921e-05 2.7401828e-06 -390.5124 0 34600 -390.5124 -390.5124 -7.8123163e-08 -1.3048038e-07 1.1150018e-07 -2.1538929e-07 -390.5124 0 34700 -390.5124 -390.5124 -7.4096819e-10 -1.8104066e-09 1.9206083e-09 -2.3331063e-09 -390.5124 0 34729 -390.5124 -390.5124 1.4685842e-09 -2.2102347e-09 2.0423423e-09 4.573645e-09 -390.5124 0 Loop time of 1.02033 on 1 procs for 986 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.512396555 -390.512401533 -390.512401533 Force two-norm initial, final = 0.0336228 6.79807e-12 Force max component initial, final = 0.0274913 5.43724e-12 Final line search alpha, max atom move = 1 5.43724e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92082 | 0.92082 | 0.92082 | 0.0 | 90.25 Neigh | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 0.20 Comm | 0.023117 | 0.023117 | 0.023117 | 0.0 | 2.27 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.09 Other | | 0.07322 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 34729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34729 -390.50901 -390.50901 16.146631 19.880665 2.37757 26.181658 -390.50901 0 34800 -390.50901 -390.50901 0.24460608 0.46067827 0.14567229 0.12746766 -390.50901 0 34900 -390.50901 -390.50901 0.090478816 0.14457744 0.066330793 0.060528216 -390.50901 0 35000 -390.50901 -390.50901 0.057950434 0.033939654 0.087208666 0.052702981 -390.50901 0 35100 -390.50901 -390.50901 -0.0018836218 -0.013429761 0.0098089227 -0.0020300268 -390.50901 0 35200 -390.50901 -390.50901 -0.0007951121 -0.0073873894 0.0031171943 0.0018848588 -390.50901 0 35300 -390.50901 -390.50901 -6.0900131e-05 0.00058366134 -0.0011629652 0.00039660342 -390.50901 0 35400 -390.50901 -390.50901 -2.2336765e-05 3.8408725e-06 -4.7057186e-05 -2.3793981e-05 -390.50901 0 35500 -390.50901 -390.50901 -9.8921415e-07 -1.0281926e-06 -9.9443536e-07 -9.4501445e-07 -390.50901 0 35600 -390.50901 -390.50901 -8.0510705e-09 -1.9548849e-08 -8.3652799e-09 3.760917e-09 -390.50901 0 35700 -390.50901 -390.50901 8.7127559e-10 6.5750988e-10 9.2726142e-10 1.0290555e-09 -390.50901 0 35728 -390.50901 -390.50901 4.4076593e-10 -1.7688259e-09 1.7220176e-09 1.369106e-09 -390.50901 0 Loop time of 1.14829 on 1 procs for 999 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509005385 -390.509012119 -390.509012119 Force two-norm initial, final = 0.0398465 3.51189e-12 Force max component initial, final = 0.0311257 2.10285e-12 Final line search alpha, max atom move = 1 2.10285e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99528 | 0.99528 | 0.99528 | 0.0 | 86.68 Neigh | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.12 Comm | 0.054411 | 0.054411 | 0.054411 | 0.0 | 4.74 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.08 Other | | 0.09614 | | | 8.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 35728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35728 -390.50576 -390.50576 18.444728 24.237038 2.2845508 28.812595 -390.50576 0 35800 -390.50577 -390.50577 0.51759996 0.28361532 0.13919271 1.1299919 -390.50577 0 35900 -390.50577 -390.50577 0.29448917 0.20217124 0.072758343 0.60853794 -390.50577 0 36000 -390.50577 -390.50577 0.094039189 0.012550235 0.14852038 0.12104695 -390.50577 0 36100 -390.50577 -390.50577 0.52908249 0.39233251 0.5933001 0.60161484 -390.50577 0 36200 -390.50577 -390.50577 -8.1554825e-05 -0.00021197608 0.0010793322 -0.0011120206 -390.50577 0 36300 -390.50577 -390.50577 0.001284381 0.0014729113 0.00058124655 0.0017989852 -390.50577 0 36400 -390.50577 -390.50577 -6.2931919e-06 -6.7596419e-06 -9.0093817e-06 -3.1105522e-06 -390.50577 0 36500 -390.50577 -390.50577 2.7684525e-09 -1.0221457e-08 1.40559e-08 4.4709144e-09 -390.50577 0 36600 -390.50577 -390.50577 7.4825355e-10 4.6353743e-09 4.0250104e-10 -2.7931147e-09 -390.50577 0 36700 -390.50577 -390.50577 4.5596586e-11 8.3627949e-10 7.3271833e-10 -1.4322081e-09 -390.50577 0 36758 -390.50577 -390.50577 -6.3607764e-10 -1.6147215e-09 -6.3506909e-10 3.4155764e-10 -390.50577 0 Loop time of 0.901724 on 1 procs for 1030 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.505758564 -390.505767095 -390.505767095 Force two-norm initial, final = 0.0455742 2.45119e-12 Force max component initial, final = 0.0342543 1.91968e-12 Final line search alpha, max atom move = 1 1.91968e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79699 | 0.79699 | 0.79699 | 0.0 | 88.39 Neigh | 0.0024731 | 0.0024731 | 0.0024731 | 0.0 | 0.27 Comm | 0.024097 | 0.024097 | 0.024097 | 0.0 | 2.67 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.10 Other | | 0.07702 | | | 8.54 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 36758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36758 -390.50267 -390.50267 20.468048 28.17349 2.1261674 31.104488 -390.50267 0 36800 -390.50268 -390.50268 -0.13886262 0.40749798 -0.12902417 -0.69506168 -390.50268 0 36900 -390.50268 -390.50268 0.04464994 0.0455804 0.032036386 0.056333035 -390.50268 0 37000 -390.50268 -390.50268 0.0040388189 0.0098886321 -0.0010558278 0.0032836524 -390.50268 0 37100 -390.50268 -390.50268 3.9304456e-05 4.1021409e-05 5.5205666e-05 2.1686295e-05 -390.50268 0 37160 -390.50268 -390.50268 1.146744e-08 -2.4205152e-07 -1.8725338e-07 4.6370722e-07 -390.50268 0 Loop time of 0.562909 on 1 procs for 402 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502668622 -390.50267896 -390.50267896 Force two-norm initial, final = 0.0507421 8.41573e-10 Force max component initial, final = 0.03698 5.51304e-10 Final line search alpha, max atom move = 1 5.51304e-10 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50992 | 0.50992 | 0.50992 | 0.0 | 90.59 Neigh | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.24 Comm | 0.0093338 | 0.0093338 | 0.0093338 | 0.0 | 1.66 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.07 Other | | 0.04184 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 37160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37160 -390.49975 -390.49975 22.253378 31.689263 1.9314045 33.139466 -390.49975 0 37200 -390.49976 -390.49976 -1.4893036 -3.382309 0.13127538 -1.2168772 -390.49976 0 37300 -390.49976 -390.49976 0.027975529 0.035042925 0.025889167 0.022994494 -390.49976 0 37400 -390.49976 -390.49976 0.00050010587 0.00086327736 0.0004544813 0.00018255895 -390.49976 0 37500 -390.49976 -390.49976 9.7933278e-06 8.42737e-06 1.4374239e-05 6.5783743e-06 -390.49976 0 37600 -390.49976 -390.49976 2.5048819e-07 2.4345326e-07 2.2333052e-07 2.8468078e-07 -390.49976 0 37700 -390.49976 -390.49976 1.205821e-09 -8.9051811e-09 8.2160949e-09 4.3065492e-09 -390.49976 0 37800 -390.49976 -390.49976 1.7809817e-08 3.1804194e-08 1.750817e-09 1.9874439e-08 -390.49976 0 37900 -390.49976 -390.49976 4.9325537e-09 9.4746374e-10 -8.4525656e-09 2.2302763e-08 -390.49976 0 38000 -390.49976 -390.49976 1.1394014e-09 2.3952489e-09 -1.9749962e-10 1.220455e-09 -390.49976 0 38065 -390.49976 -390.49976 -7.0533816e-10 8.6250365e-10 -1.2016203e-09 -1.7768978e-09 -390.49976 0 Loop time of 0.907 on 1 procs for 905 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499748 -390.49976002 -390.49976002 Force two-norm initial, final = 0.0553857 2.89658e-12 Force max component initial, final = 0.0394005 2.11263e-12 Final line search alpha, max atom move = 1 2.11263e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80104 | 0.80104 | 0.80104 | 0.0 | 88.32 Neigh | 0.0035546 | 0.0035546 | 0.0035546 | 0.0 | 0.39 Comm | 0.021485 | 0.021485 | 0.021485 | 0.0 | 2.37 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.07992 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 38065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38065 -390.49701 -390.49701 23.705502 34.676081 1.6833368 34.757088 -390.49701 0 38100 -390.49702 -390.49702 1.0423829 -0.2279439 2.339426 1.0156665 -390.49702 0 38200 -390.49702 -390.49702 0.5886746 -0.74880967 1.0745669 1.4402666 -390.49702 0 38300 -390.49702 -390.49702 0.39735237 0.63311201 0.29147922 0.26746588 -390.49702 0 38400 -390.49702 -390.49702 0.6501728 0.59517215 0.24392547 1.1114208 -390.49702 0 38500 -390.49702 -390.49702 0.00049421616 0.0033455404 0.013895246 -0.015758138 -390.49702 0 38600 -390.49702 -390.49702 -3.6596887e-07 1.5394537e-06 1.5363322e-06 -4.1736925e-06 -390.49702 0 38700 -390.49702 -390.49702 -2.2526623e-07 -2.4378199e-07 -1.9798529e-07 -2.3403142e-07 -390.49702 0 38800 -390.49702 -390.49702 1.0378767e-10 -1.578881e-10 -4.7815062e-10 9.4740172e-10 -390.49702 0 38840 -390.49702 -390.49702 -2.7653576e-09 -1.871782e-09 -4.1422986e-09 -2.2819923e-09 -390.49702 0 Loop time of 0.883697 on 1 procs for 775 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.497008558 -390.497022021 -390.497022021 Force two-norm initial, final = 0.0592598 6.11486e-12 Force max component initial, final = 0.041325 4.92535e-12 Final line search alpha, max atom move = 1 4.92535e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77681 | 0.77681 | 0.77681 | 0.0 | 87.90 Neigh | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.24 Comm | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.07 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.09 Other | | 0.08564 | | | 9.69 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 38840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38840 -390.49446 -390.49446 24.713893 37.116621 1.2811158 35.743941 -390.49446 0 38900 -390.49448 -390.49448 0.4271205 -0.085821547 0.78234806 0.58483499 -390.49448 0 39000 -390.49448 -390.49448 -0.12196142 -0.08924828 -0.19609414 -0.080541832 -390.49448 0 39100 -390.49448 -390.49448 -0.036909339 -0.047516262 -0.031088394 -0.03212336 -390.49448 0 39200 -390.49448 -390.49448 4.4183445e-05 0.00014076911 -0.00039069804 0.00038247926 -390.49448 0 39300 -390.49448 -390.49448 3.076145e-05 1.3779463e-05 3.5065458e-05 4.3439428e-05 -390.49448 0 39400 -390.49448 -390.49448 7.2255405e-09 7.4723445e-08 -1.0879118e-07 5.5744356e-08 -390.49448 0 39500 -390.49448 -390.49448 -1.6123152e-09 -1.4671521e-09 4.3555931e-12 -3.3741491e-09 -390.49448 0 39596 -390.49448 -390.49448 1.595799e-09 -4.4650118e-12 8.9132972e-10 3.9005323e-09 -390.49448 0 Loop time of 0.70013 on 1 procs for 756 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494461426 -390.494475913 -390.494475913 Force two-norm initial, final = 0.0621383 5.02312e-12 Force max component initial, final = 0.0441319 4.63782e-12 Final line search alpha, max atom move = 1 4.63782e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61735 | 0.61735 | 0.61735 | 0.0 | 88.18 Neigh | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.29 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 2.68 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.11 Other | | 0.06107 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 39596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39596 -390.49212 -390.49212 25.26597 38.910752 0.81929247 36.067866 -390.49212 0 39600 -390.49212 -390.49212 -11.445324 -4.7840437 -36.53797 6.9860399 -390.49212 0 39700 -390.49213 -390.49213 -0.64511833 -0.89074656 -0.59420254 -0.4504059 -390.49213 0 39800 -390.49213 -390.49213 -0.90298638 -0.65185886 -1.3009116 -0.75618864 -390.49213 0 39900 -390.49213 -390.49213 -0.0081551526 -0.013523112 -0.016988039 0.0060456926 -390.49213 0 40000 -390.49213 -390.49213 0.0001379329 -0.0005859925 0.00059137727 0.00040841392 -390.49213 0 40022 -390.49213 -390.49213 0.00027769391 -0.002979932 0.0020860251 0.0017269887 -390.49213 0 Loop time of 0.37391 on 1 procs for 426 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492116497 -390.492131527 -390.492131527 Force two-norm initial, final = 0.0639242 4.82006e-06 Force max component initial, final = 0.0462668 3.54326e-06 Final line search alpha, max atom move = 1 3.54326e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3287 | 0.3287 | 0.3287 | 0.0 | 87.91 Neigh | 0.0031276 | 0.0031276 | 0.0031276 | 0.0 | 0.84 Comm | 0.010123 | 0.010123 | 0.010123 | 0.0 | 2.71 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03149 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 40022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40022 -390.48998 -390.48998 25.43594 40.012348 0.34617483 35.949297 -390.48998 0 40100 -390.49 -390.49 -0.5757279 0.86760901 -1.3399929 -1.2547998 -390.49 0 40200 -390.49 -390.49 -0.04695404 -0.056736043 -0.066521235 -0.01760484 -390.49 0 40300 -390.49 -390.49 -0.0010884084 -0.0015213221 -0.0005145045 -0.0012293985 -390.49 0 40379 -390.49 -390.49 0.00047574805 0.00039308673 0.00057240329 0.00046175413 -390.49 0 Loop time of 0.32427 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489982308 -390.489997361 -390.489997361 Force two-norm initial, final = 0.0647622 1.08544e-06 Force max component initial, final = 0.0475784 6.80689e-07 Final line search alpha, max atom move = 1 6.80689e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28403 | 0.28403 | 0.28403 | 0.0 | 87.59 Neigh | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 1.05 Comm | 0.008795 | 0.008795 | 0.008795 | 0.0 | 2.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.11 Other | | 0.02758 | | | 8.51 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 40379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40379 -390.48807 -390.48807 25.074597 40.357323 -0.23395846 35.100426 -390.48807 0 40400 -390.48808 -390.48808 -1.635925 -10.844318 8.8297284 -2.8931859 -390.48808 0 40500 -390.48808 -390.48808 -0.037222894 -0.035151606 -0.04432613 -0.032190947 -390.48808 0 40600 -390.48808 -390.48808 0.01955716 0.023837644 0.015031252 0.019802584 -390.48808 0 40656 -390.48808 -390.48808 -0.00037217931 0.0038251823 -0.0035914775 -0.0013502427 -390.48808 0 Loop time of 0.254798 on 1 procs for 277 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48806607 -390.488080561 -390.488080561 Force two-norm initial, final = 0.0643487 6.46878e-06 Force max component initial, final = 0.0479905 4.54863e-06 Final line search alpha, max atom move = 1 4.54863e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22456 | 0.22456 | 0.22456 | 0.0 | 88.13 Neigh | 0.0032179 | 0.0032179 | 0.0032179 | 0.0 | 1.26 Comm | 0.0065887 | 0.0065887 | 0.0065887 | 0.0 | 2.59 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.10 Other | | 0.02012 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 40656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40656 -390.48637 -390.48637 24.133826 39.921191 -0.91919072 33.399478 -390.48637 0 40700 -390.48639 -390.48639 0.33517779 0.34724303 0.30882437 0.34946598 -390.48639 0 40800 -390.48639 -390.48639 -0.037711723 -0.024237205 -0.035862759 -0.053035203 -390.48639 0 40900 -390.48639 -390.48639 -0.010406846 -0.015175085 -0.006778154 -0.0092672989 -390.48639 0 41000 -390.48639 -390.48639 -0.00046238906 -0.00039427951 2.8895672e-05 -0.0010217833 -390.48639 0 41100 -390.48639 -390.48639 -4.0744096e-06 2.5504512e-06 -1.8984879e-05 4.2111989e-06 -390.48639 0 41200 -390.48639 -390.48639 -5.0272779e-08 -2.6093531e-08 -3.4807298e-08 -8.9917507e-08 -390.48639 0 41225 -390.48639 -390.48639 1.8403671e-08 8.5523935e-09 3.7071145e-08 9.5874752e-09 -390.48639 0 Loop time of 0.604625 on 1 procs for 569 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.486373628 -390.486386855 -390.486386855 Force two-norm initial, final = 0.0625748 1.92384e-10 Force max component initial, final = 0.0474737 4.40875e-11 Final line search alpha, max atom move = 1 4.40875e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52813 | 0.52813 | 0.52813 | 0.0 | 87.35 Neigh | 0.005183 | 0.005183 | 0.005183 | 0.0 | 0.86 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 2.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.05725 | | | 9.47 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 41225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41225 -390.48491 -390.48491 22.538454 38.616731 -1.7363212 30.734951 -390.48491 0 41300 -390.48492 -390.48492 -0.058693243 -0.1140888 -0.071462121 0.0094711968 -390.48492 0 41400 -390.48492 -390.48492 -0.14491155 -0.098646028 -0.042809337 -0.29327927 -390.48492 0 41500 -390.48492 -390.48492 -0.069529003 -0.20204083 -0.037474089 0.030927904 -390.48492 0 41600 -390.48492 -390.48492 -0.0004456805 0.010842239 -0.021497957 0.009318676 -390.48492 0 41700 -390.48492 -390.48492 0.0052015969 0.003692618 0.0064894005 0.0054227722 -390.48492 0 41800 -390.48492 -390.48492 1.6153846e-05 -5.2137685e-05 4.5543979e-05 5.5055245e-05 -390.48492 0 41900 -390.48492 -390.48492 7.8524391e-08 2.7304759e-08 5.941339e-08 1.4885502e-07 -390.48492 0 41975 -390.48492 -390.48492 2.447419e-08 2.1320264e-08 -3.6337913e-08 8.844022e-08 -390.48492 0 Loop time of 0.672017 on 1 procs for 750 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 = -390.484909547 -390.484920805 -390.484920805 Force two-norm initial, final = 0.0592949 1.2528e-10 Force max component initial, final = 0.0459241 1.05177e-10 Final line search alpha, max atom move = 1 1.05177e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59132 | 0.59132 | 0.59132 | 0.0 | 87.99 Neigh | 0.003582 | 0.003582 | 0.003582 | 0.0 | 0.53 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.05807 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 41975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41975 -390.48368 -390.48368 20.433851 36.455188 -2.4999562 27.346322 -390.48368 0 42000 -390.48369 -390.48369 -0.33176137 -1.0503151 -0.064498756 0.11952972 -390.48369 0 42100 -390.48369 -390.48369 -0.15964336 -0.32055849 0.025570176 -0.18394176 -390.48369 0 42200 -390.48369 -390.48369 -0.1837292 -0.47183392 0.037643096 -0.11699677 -390.48369 0 42300 -390.48369 -390.48369 -0.12214829 0.012144143 -0.21430044 -0.16428858 -390.48369 0 42400 -390.48369 -390.48369 -0.010262701 -0.0082541193 -0.043567537 0.021033552 -390.48369 0 42476 -390.48369 -390.48369 -0.0047649838 -0.0056530033 -0.0040050281 -0.00463692 -390.48369 0 Loop time of 0.450421 on 1 procs for 501 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483677502 -390.48368641 -390.48368641 Force two-norm initial, final = 0.0547268 1.03215e-05 Force max component initial, final = 0.0433551 6.72287e-06 Final line search alpha, max atom move = 1 6.72287e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39636 | 0.39636 | 0.39636 | 0.0 | 88.00 Neigh | 0.0033 | 0.0033 | 0.0033 | 0.0 | 0.73 Comm | 0.01264 | 0.01264 | 0.01264 | 0.0 | 2.81 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.03757 | | | 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 42476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42476 -390.48268 -390.48268 17.599463 33.377885 -3.3465528 22.767058 -390.48268 0 42500 -390.48269 -390.48269 -1.0593046 1.4949132 -0.69664648 -3.9761804 -390.48269 0 42600 -390.48269 -390.48269 0.040005377 0.05257422 0.00054930587 0.066892606 -390.48269 0 42700 -390.48269 -390.48269 0.020743769 -0.0076197113 0.040233475 0.029617543 -390.48269 0 42783 -390.48269 -390.48269 -0.017159105 -0.010721632 -0.020110832 -0.02064485 -390.48269 0 Loop time of 0.284417 on 1 procs for 307 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48268148 -390.482687571 -390.482687571 Force two-norm initial, final = 0.0485265 4.14898e-05 Force max component initial, final = 0.0396966 2.45534e-05 Final line search alpha, max atom move = 1 2.45534e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25015 | 0.25015 | 0.25015 | 0.0 | 87.95 Neigh | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.65 Comm | 0.0080073 | 0.0080073 | 0.0080073 | 0.0 | 2.82 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.11 Other | | 0.02404 | | | 8.45 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 42783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42783 -390.48193 -390.48193 13.997674 29.291368 -4.2717649 16.97342 -390.48193 0 42800 -390.48193 -390.48193 0.089691429 -0.20452599 0.70357102 -0.22997075 -390.48193 0 42900 -390.48193 -390.48193 0.16742866 0.15879704 0.13476345 0.20872548 -390.48193 0 43000 -390.48193 -390.48193 0.24625592 0.29577248 0.17800626 0.26498902 -390.48193 0 43100 -390.48193 -390.48193 0.12743415 0.10929152 0.17653412 0.096476823 -390.48193 0 43200 -390.48193 -390.48193 -0.086181497 -0.37283515 0.16303484 -0.048744184 -390.48193 0 43244 -390.48193 -390.48193 -0.049089782 -0.052331362 -0.070247061 -0.024690923 -390.48193 0 Loop time of 0.808131 on 1 procs for 461 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481926367 -390.481929739 -390.481929739 Force two-norm initial, final = 0.0407433 0.000129791 Force max component initial, final = 0.0348375 8.35517e-05 Final line search alpha, max atom move = 1 8.35517e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70823 | 0.70823 | 0.70823 | 0.0 | 87.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.34 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.05 Other | | 0.07241 | | | 8.96 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43244 -390.48142 -390.48142 9.6260944 24.128417 -5.2353839 9.98525 -390.48142 0 43300 -390.48142 -390.48142 -0.56214058 0.21445724 -0.98265501 -0.91822397 -390.48142 0 43400 -390.48142 -390.48142 0.045480894 0.04140994 0.04070188 0.054330862 -390.48142 0 43407 -390.48142 -390.48142 0.012656142 0.017951886 0.0035928153 0.016423724 -390.48142 0 Loop time of 0.139335 on 1 procs for 163 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48142011 -390.481421266 -390.481421266 Force two-norm initial, final = 0.0317098 3.97088e-05 Force max component initial, final = 0.0286976 2.13511e-05 Final line search alpha, max atom move = 1 2.13511e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12357 | 0.12357 | 0.12357 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038166 | 0.0038166 | 0.0038166 | 0.0 | 2.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.11 Other | | 0.01177 | | | 8.44 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43407 -390.48118 -390.48118 4.6875961 18.192707 -6.0412527 1.911334 -390.48118 0 43496 -390.48118 -390.48118 -0.032043135 -0.0050803616 -0.022575492 -0.06847355 -390.48118 0 Loop time of 0.139608 on 1 procs for 89 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481176248 -390.481176689 -390.481176689 Force two-norm initial, final = 0.022964 8.63992e-05 Force max component initial, final = 0.0216381 8.14421e-05 Final line search alpha, max atom move = 1 8.14421e-05 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10689 | 0.10689 | 0.10689 | 0.0 | 76.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022576 | 0.0022576 | 0.0022576 | 0.0 | 1.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.07 Other | | 0.03036 | | | 21.75 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43496 -390.48122 -390.48122 -1.2749212 11.221744 -7.0449885 -8.0015186 -390.48122 0 43500 -390.48122 -390.48122 13.223669 6.7136193 24.669754 8.2876317 -390.48122 0 43600 -390.48122 -390.48122 0.052592808 -0.07884559 0.18767191 0.048952103 -390.48122 0 43700 -390.48122 -390.48122 0.0056777638 0.0065896789 -0.0049330775 0.01537669 -390.48122 0 43800 -390.48122 -390.48122 0.0083810698 0.012517716 0.0035502142 0.0090752786 -390.48122 0 43900 -390.48122 -390.48122 -0.0024769224 -0.0017009136 -0.0030335628 -0.0026962909 -390.48122 0 44000 -390.48122 -390.48122 3.130098e-07 -4.5000175e-06 -4.9477724e-07 5.9338241e-06 -390.48122 0 44098 -390.48122 -390.48122 5.1869694e-08 4.0550905e-08 7.8887092e-08 3.6171084e-08 -390.48122 0 Loop time of 0.683881 on 1 procs for 602 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481218555 -390.481220941 -390.481220941 Force two-norm initial, final = 0.0189777 1.15571e-10 Force max component initial, final = 0.0133471 9.38278e-11 Final line search alpha, max atom move = 1 9.38278e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61438 | 0.61438 | 0.61438 | 0.0 | 89.84 Neigh | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.17 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 2.41 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.09 Other | | 0.05113 | | | 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: 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 = 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 : 44098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44098 -390.48159 -390.48159 -7.6598673 3.6923295 -7.9388907 -18.733041 -390.48159 0 44100 -390.48159 -390.48159 -2.6386214 -5.4217979 -2.8440542 0.34998785 -390.48159 0 44200 -390.48159 -390.48159 -0.91988157 -1.2377024 -1.3673714 -0.15457095 -390.48159 0 44300 -390.48159 -390.48159 -0.31603734 -0.76518789 -0.33712938 0.15420525 -390.48159 0 44400 -390.48159 -390.48159 -0.094464602 0.022054768 -0.44029472 0.13484615 -390.48159 0 44500 -390.48159 -390.48159 0.011148065 -0.0043174632 0.016491987 0.021269671 -390.48159 0 44600 -390.48159 -390.48159 0.023259762 0.042685347 0.018904206 0.008189733 -390.48159 0 44700 -390.48159 -390.48159 0.028430348 0.043834348 0.02752247 0.013934226 -390.48159 0 44800 -390.48159 -390.48159 0.0063307375 0.0090009111 0.0027511527 0.0072401485 -390.48159 0 44900 -390.48159 -390.48159 0.00083311467 0.00066939154 0.00098236695 0.00084758552 -390.48159 0 45000 -390.48159 -390.48159 1.4622065e-05 2.0857514e-05 1.6441121e-05 6.5675613e-06 -390.48159 0 45100 -390.48159 -390.48159 1.3897249e-06 1.3406295e-06 3.559064e-06 -7.305187e-07 -390.48159 0 Loop time of 1.22974 on 1 procs for 1002 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481585112 -390.48159369 -390.48159369 Force two-norm initial, final = 0.0259018 4.71493e-09 Force max component initial, final = 0.0222808 4.23301e-09 Final line search alpha, max atom move = 1 4.23301e-09 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 85.67 Neigh | 0.0040195 | 0.0040195 | 0.0040195 | 0.0 | 0.33 Comm | 0.067753 | 0.067753 | 0.067753 | 0.0 | 5.51 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.09 Other | | 0.1031 | | | 8.39 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 45100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45100 -390.48232 -390.48232 -13.267705 -2.7563937 -8.7686397 -28.27808 -390.48232 0 45200 -390.48234 -390.48234 0.027439004 0.081269225 0.19144534 -0.19039756 -390.48234 0 45300 -390.48234 -390.48234 0.17258982 0.12345826 0.17004984 0.22426135 -390.48234 0 45400 -390.48234 -390.48234 -0.093980556 -0.10805945 -0.052635591 -0.12124663 -390.48234 0 45500 -390.48234 -390.48234 0.01427773 -0.0052300459 0.024904397 0.023158838 -390.48234 0 45600 -390.48234 -390.48234 0.010808787 0.0076694227 0.01178504 0.012971899 -390.48234 0 45700 -390.48234 -390.48234 0.00070450312 0.00030961583 0.0011197161 0.00068417744 -390.48234 0 45794 -390.48234 -390.48234 4.7229558e-05 0.00024960631 -0.00015402673 4.6109092e-05 -390.48234 0 Loop time of 1.25054 on 1 procs for 694 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482322699 -390.48234068 -390.48234068 Force two-norm initial, final = 0.0371052 3.58302e-07 Force max component initial, final = 0.0336329 2.96865e-07 Final line search alpha, max atom move = 1 2.96865e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 86.99 Neigh | 0.007024 | 0.007024 | 0.007024 | 0.0 | 0.56 Comm | 0.019666 | 0.019666 | 0.019666 | 0.0 | 1.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1351 | | | 10.80 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: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 45794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45794 -390.48347 -390.48347 -17.827414 -7.5655119 -9.6885786 -36.228151 -390.48347 0 45800 -390.48349 -390.48349 15.220668 11.811718 8.6404089 25.209879 -390.48349 0 45900 -390.4835 -390.4835 0.23439878 0.17809803 0.30871159 0.2163867 -390.4835 0 46000 -390.4835 -390.4835 -0.016833741 -0.023325952 0.017211331 -0.044386601 -390.4835 0 46100 -390.4835 -390.4835 -0.0081427214 0.016539042 0.021162661 -0.062129867 -390.4835 0 46142 -390.4835 -390.4835 -0.010902624 -0.0074687068 -0.061684444 0.036445278 -390.4835 0 Loop time of 0.400429 on 1 procs for 348 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483469169 -390.483497517 -390.483497517 Force two-norm initial, final = 0.0475355 9.01715e-05 Force max component initial, final = 0.0430871 7.33586e-05 Final line search alpha, max atom move = 1 7.33586e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3389 | 0.3389 | 0.3389 | 0.0 | 84.64 Neigh | 0.0044317 | 0.0044317 | 0.0044317 | 0.0 | 1.11 Comm | 0.010617 | 0.010617 | 0.010617 | 0.0 | 2.65 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.11 Other | | 0.04596 | | | 11.48 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 46142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46142 -390.48505 -390.48505 -21.158736 -10.798326 -10.555006 -42.122878 -390.48505 0 46200 -390.48508 -390.48508 -0.71925368 -0.67399576 -0.38158829 -1.102177 -390.48508 0 46300 -390.48508 -390.48508 0.14322714 0.1217757 -0.1725329 0.48043862 -390.48508 0 46400 -390.48508 -390.48508 -0.079691274 -0.01846524 -0.25401866 0.033410078 -390.48508 0 46500 -390.48508 -390.48508 -0.0083715207 -0.015005617 -0.011918408 0.0018094627 -390.48508 0 46516 -390.48508 -390.48508 -0.018072957 -0.0078366309 -0.014726735 -0.031655507 -390.48508 0 Loop time of 0.505393 on 1 procs for 374 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.485047101 -390.485084549 -390.485084549 Force two-norm initial, final = 0.0554554 5.31869e-05 Force max component initial, final = 0.0500958 3.76474e-05 Final line search alpha, max atom move = 1 3.76474e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 86.30 Neigh | 0.0092151 | 0.0092151 | 0.0092151 | 0.0 | 1.82 Comm | 0.023837 | 0.023837 | 0.023837 | 0.0 | 4.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.09 Other | | 0.03561 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 46516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46516 -390.48706 -390.48706 -23.425094 -12.62768 -11.345452 -46.302151 -390.48706 0 46600 -390.4871 -390.4871 -1.5895053 -2.4983704 -1.841115 -0.42903051 -390.4871 0 46700 -390.4871 -390.4871 -0.66366226 -0.099831364 -1.276491 -0.6146644 -390.4871 0 46800 -390.4871 -390.4871 -0.73958584 -1.1677859 -1.0989707 0.047999133 -390.4871 0 46900 -390.4871 -390.4871 0.53106016 0.77776347 0.15912321 0.65629379 -390.4871 0 47000 -390.4871 -390.4871 0.13439663 0.28831664 0.31741743 -0.20254418 -390.4871 0 47100 -390.4871 -390.4871 0.47631449 0.42952924 0.34071755 0.65869667 -390.4871 0 47200 -390.4871 -390.4871 0.13408665 0.14742412 0.10037626 0.15445956 -390.4871 0 47300 -390.4871 -390.4871 -0.042161615 -0.090356522 -0.0011618433 -0.03496648 -390.4871 0 47400 -390.4871 -390.4871 -0.0044735916 -0.0076452532 -0.0066461953 0.00087067381 -390.4871 0 47500 -390.4871 -390.4871 -0.0035715186 -0.010388736 0.0029147215 -0.0032405414 -390.4871 0 47600 -390.4871 -390.4871 -0.00014205505 0.00042024519 -0.0010549936 0.00020858329 -390.4871 0 47700 -390.4871 -390.4871 -1.7162836e-06 -9.9948114e-06 1.2719099e-05 -7.873138e-06 -390.4871 0 47800 -390.4871 -390.4871 -8.9828456e-09 5.2113498e-08 -9.8393371e-08 1.9331336e-08 -390.4871 0 47900 -390.4871 -390.4871 4.0205909e-09 -8.688238e-09 8.247492e-09 1.2502519e-08 -390.4871 0 47939 -390.4871 -390.4871 -2.3064807e-09 -3.4401366e-09 -2.0480153e-09 -1.4312902e-09 -390.4871 0 Loop time of 1.62999 on 1 procs for 1423 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.487060714 -390.487104575 -390.487104575 Force two-norm initial, final = 0.0610087 5.82461e-12 Force max component initial, final = 0.0550634 4.09094e-12 Final line search alpha, max atom move = 1 4.09094e-12 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4441 | 1.4441 | 1.4441 | 0.0 | 88.60 Neigh | 0.008914 | 0.008914 | 0.008914 | 0.0 | 0.55 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 2.58 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.02 Modify | 0.0016387 | 0.0016387 | 0.0016387 | 0.0 | 0.10 Other | | 0.133 | | | 8.16 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 47939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47939 -390.4895 -390.4895 -24.818514 -13.395147 -12.173526 -48.886869 -390.4895 0 48000 -390.48954 -390.48954 -0.18566404 -0.27523439 -0.063419347 -0.21833839 -390.48954 0 48100 -390.48954 -390.48954 -0.054491969 -0.049191206 -0.054401766 -0.059882935 -390.48954 0 48200 -390.48954 -390.48954 -0.028297431 -0.072199599 0.027927236 -0.040619931 -390.48954 0 48300 -390.48954 -390.48954 -0.0011830486 0.00022548157 -0.0036680175 -0.00010661 -390.48954 0 48400 -390.48954 -390.48954 -2.3191917e-05 -3.2620156e-05 2.1594524e-05 -5.8550119e-05 -390.48954 0 48500 -390.48954 -390.48954 -1.0880321e-06 -5.8642088e-07 -1.2976232e-06 -1.3800522e-06 -390.48954 0 48588 -390.48954 -390.48954 -1.5828077e-07 -9.8508861e-07 1.1706115e-06 -6.6036524e-07 -390.48954 0 Loop time of 0.719178 on 1 procs for 649 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.489495284 -390.489542734 -390.489542734 Force two-norm initial, final = 0.0644154 2.00057e-09 Force max component initial, final = 0.0581342 1.39193e-09 Final line search alpha, max atom move = 1 1.39193e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63068 | 0.63068 | 0.63068 | 0.0 | 87.69 Neigh | 0.00893 | 0.00893 | 0.00893 | 0.0 | 1.24 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 2.66 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.11 Other | | 0.05953 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 48588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48588 -390.49232 -390.49232 -25.43985 -13.230081 -12.990923 -50.098545 -390.49232 0 48600 -390.49236 -390.49236 -0.97781492 9.9207351 -11.857719 -0.99646051 -390.49236 0 48700 -390.49237 -390.49237 0.045733275 -0.030959534 0.34479997 -0.17664061 -390.49237 0 48800 -390.49237 -390.49237 -0.21626962 -0.26640575 -0.28172033 -0.10068278 -390.49237 0 48900 -390.49237 -390.49237 -0.11098264 0.085002103 -0.045185282 -0.37276475 -390.49237 0 49000 -390.49237 -390.49237 -0.0015299627 0.0038327782 -0.0085797149 0.00015704873 -390.49237 0 49100 -390.49237 -390.49237 -9.7616901e-05 -0.00015551745 -3.0490035e-05 -0.00010684322 -390.49237 0 49200 -390.49237 -390.49237 -3.4515419e-07 -1.3745106e-06 1.8302921e-06 -1.4912441e-06 -390.49237 0 49300 -390.49237 -390.49237 1.850863e-08 5.1683907e-10 3.0443744e-08 2.4565308e-08 -390.49237 0 49400 -390.49237 -390.49237 -5.4094164e-08 -6.8978015e-08 -6.4590302e-08 -2.8714175e-08 -390.49237 0 49472 -390.49237 -390.49237 3.0381546e-09 4.3664831e-09 3.2524967e-09 1.4954839e-09 -390.49237 0 Loop time of 1.2765 on 1 procs for 884 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.492320317 -390.492368343 -390.492368343 Force two-norm initial, final = 0.0659449 7.85311e-12 Force max component initial, final = 0.0595718 5.19196e-12 Final line search alpha, max atom move = 1 5.19196e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1356 | 1.1356 | 1.1356 | 0.0 | 88.96 Neigh | 0.021532 | 0.021532 | 0.021532 | 0.0 | 1.69 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 3.05 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.07949 | | | 6.23 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 49472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49472 -390.49549 -390.49549 -25.322777 -12.353831 -13.691069 -49.923431 -390.49549 0 49500 -390.49553 -390.49553 -1.5725074 -5.5596387 -2.4365653 3.2786819 -390.49553 0 49600 -390.49554 -390.49554 1.1690388 2.3836764 1.032518 0.090921998 -390.49554 0 49700 -390.49554 -390.49554 0.41011387 0.95001696 0.88564876 -0.60532411 -390.49554 0 49800 -390.49554 -390.49554 0.14466633 0.20872318 0.20005231 0.025223494 -390.49554 0 49900 -390.49554 -390.49554 0.046938843 0.031591449 0.062302536 0.046922544 -390.49554 0 50000 -390.49554 -390.49554 0.0092330989 0.0031988387 0.0048863485 0.01961411 -390.49554 0 50100 -390.49554 -390.49554 0.0054264707 0.0023550118 0.00082057872 0.013103822 -390.49554 0 50200 -390.49554 -390.49554 2.1341484e-05 -0.00016139738 0.00024990582 -2.4483987e-05 -390.49554 0 50300 -390.49554 -390.49554 1.0201029e-06 2.5188103e-05 2.4533251e-06 -2.4581119e-05 -390.49554 0 50400 -390.49554 -390.49554 6.0196559e-08 8.1249726e-08 9.7183734e-08 2.1562165e-09 -390.49554 0 50500 -390.49554 -390.49554 4.874765e-09 3.8744358e-09 5.1103228e-09 5.6395363e-09 -390.49554 0 50545 -390.49554 -390.49554 -1.5286524e-09 -1.8133165e-09 -1.3015783e-09 -1.4710623e-09 -390.49554 0 Loop time of 1.22108 on 1 procs for 1073 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.495491729 -390.495538013 -390.495538013 Force two-norm initial, final = 0.0656482 3.64459e-12 Force max component initial, final = 0.0593604 2.156e-12 Final line search alpha, max atom move = 1 2.156e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0729 | 1.0729 | 1.0729 | 0.0 | 87.87 Neigh | 0.0089271 | 0.0089271 | 0.0089271 | 0.0 | 0.73 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 2.20 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.08 Other | | 0.1112 | | | 9.10 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 50545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50545 -390.49896 -390.49896 -24.699087 -11.01561 -14.27461 -48.807041 -390.49896 0 50600 -390.499 -390.499 1.0078626 2.403205 -0.9715863 1.591969 -390.499 0 50700 -390.499 -390.499 -0.45974332 -0.73556966 -0.33233581 -0.31132449 -390.499 0 50800 -390.499 -390.499 -0.55504541 -0.35759576 -0.61430573 -0.69323472 -390.499 0 50900 -390.499 -390.499 -0.11134268 -0.16619851 -0.077927483 -0.089902038 -390.499 0 51000 -390.499 -390.499 0.053232435 0.054865497 0.052093899 0.052737909 -390.499 0 51100 -390.499 -390.499 0.032016021 0.071135692 -0.0010633141 0.025975686 -390.499 0 51200 -390.499 -390.499 0.027204272 0.054487334 0.012482942 0.014642541 -390.499 0 51300 -390.499 -390.499 -0.00017257705 -0.0017366214 0.00059463673 0.00062425349 -390.499 0 51400 -390.499 -390.499 1.3195837e-05 1.2958944e-05 1.2937845e-05 1.3690724e-05 -390.499 0 51500 -390.499 -390.499 -2.6586862e-08 1.7322151e-08 -5.0906118e-08 -4.617662e-08 -390.499 0 51514 -390.499 -390.499 1.4284104e-08 1.692125e-08 1.3231833e-08 1.2699228e-08 -390.499 0 Loop time of 1.1076 on 1 procs for 969 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498956581 -390.4989993 -390.4989993 Force two-norm initial, final = 0.064133 3.5255e-11 Force max component initial, final = 0.0580299 2.0118e-11 Final line search alpha, max atom move = 1 2.0118e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99252 | 0.99252 | 0.99252 | 0.0 | 89.61 Neigh | 0.007422 | 0.007422 | 0.007422 | 0.0 | 0.67 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 2.17 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.08 Other | | 0.08249 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 51514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51514 -390.50266 -390.50266 -23.810403 -9.5182485 -14.735936 -47.177025 -390.50266 0 51600 -390.50269 -390.50269 -1.7105707 2.435736 -3.4959949 -4.0714532 -390.50269 0 51700 -390.50269 -390.50269 0.10230877 0.036596377 0.048864026 0.2214659 -390.50269 0 51800 -390.50269 -390.50269 0.038192392 0.068050536 -0.0040078422 0.050534482 -390.50269 0 51900 -390.50269 -390.50269 0.039812808 0.055293561 0.032040027 0.032104837 -390.50269 0 52000 -390.50269 -390.50269 0.0023908005 0.0028743873 0.0033344905 0.00096352381 -390.50269 0 52073 -390.50269 -390.50269 -0.0007518033 0.0011498847 -0.0035056758 0.00010038118 -390.50269 0 Loop time of 0.505643 on 1 procs for 559 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.502655841 -390.502694201 -390.502694201 Force two-norm initial, final = 0.0619904 4.43489e-06 Force max component initial, final = 0.0560891 4.16766e-06 Final line search alpha, max atom move = 1 4.16766e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44809 | 0.44809 | 0.44809 | 0.0 | 88.62 Neigh | 0.0065823 | 0.0065823 | 0.0065823 | 0.0 | 1.30 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 2.60 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.03727 | | | 7.37 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 52073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52073 -390.50653 -390.50653 -22.559952 -7.7120874 -15.078625 -44.889144 -390.50653 0 52100 -390.50656 -390.50656 1.0105121 4.502778 -1.4352676 -0.035973993 -390.50656 0 52200 -390.50656 -390.50656 -0.10775012 0.052134277 -0.34488146 -0.030503186 -390.50656 0 52300 -390.50656 -390.50656 0.00042509847 0.082652562 -0.0558103 -0.025566967 -390.50656 0 52400 -390.50656 -390.50656 0.011764169 0.007316895 0.034820701 -0.0068450884 -390.50656 0 52500 -390.50656 -390.50656 9.6990419e-06 -7.7208376e-07 5.1587111e-06 2.4710498e-05 -390.50656 0 52600 -390.50656 -390.50656 3.1422526e-07 2.674541e-07 3.8849591e-07 2.8672578e-07 -390.50656 0 52700 -390.50656 -390.50656 6.8591765e-09 1.5030244e-08 -1.4054909e-08 1.9602194e-08 -390.50656 0 52800 -390.50656 -390.50656 2.3189222e-09 4.8378194e-09 1.5189491e-09 5.999979e-10 -390.50656 0 52851 -390.50656 -390.50656 -1.6709489e-09 -1.1123658e-09 -2.8588173e-09 -1.0416637e-09 -390.50656 0 Loop time of 0.883437 on 1 procs for 778 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50652889 -390.506562381 -390.506562381 Force two-norm initial, final = 0.0590466 3.95656e-12 Force max component initial, final = 0.0533665 3.39852e-12 Final line search alpha, max atom move = 1 3.39852e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76867 | 0.76867 | 0.76867 | 0.0 | 87.01 Neigh | 0.037838 | 0.037838 | 0.037838 | 0.0 | 4.28 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.21 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.08 Other | | 0.0565 | | | 6.40 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 52851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52851 -390.51052 -390.51052 -21.029407 -5.8590051 -15.138266 -42.090949 -390.51052 0 52900 -390.51054 -390.51054 0.6905748 0.43989064 4.2729043 -2.6410705 -390.51054 0 53000 -390.51054 -390.51054 -0.038949376 -0.042272324 -0.025495004 -0.0490808 -390.51054 0 53100 -390.51054 -390.51054 0.017911312 -0.006992357 0.038659096 0.022067197 -390.51054 0 53200 -390.51054 -390.51054 0.00013479244 -0.00093062359 0.0014018118 -6.6810836e-05 -390.51054 0 53300 -390.51054 -390.51054 3.5322957e-07 4.8712999e-07 4.9069938e-07 8.1859353e-08 -390.51054 0 53400 -390.51054 -390.51054 -3.3656446e-09 -1.411837e-09 -4.0737608e-09 -4.611336e-09 -390.51054 0 53461 -390.51054 -390.51054 2.2635107e-09 1.1672667e-09 -9.5375686e-10 6.5770221e-09 -390.51054 0 Loop time of 0.652031 on 1 procs for 610 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510515176 -390.510543654 -390.510543654 Force two-norm initial, final = 0.0554766 8.17475e-12 Force max component initial, final = 0.0500377 7.81884e-12 Final line search alpha, max atom move = 1 7.81884e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5741 | 0.5741 | 0.5741 | 0.0 | 88.05 Neigh | 0.0055313 | 0.0055313 | 0.0055313 | 0.0 | 0.85 Comm | 0.014347 | 0.014347 | 0.014347 | 0.0 | 2.20 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.09 Other | | 0.05734 | | | 8.79 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 53461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53461 -390.51456 -390.51456 -19.303783 -3.897725 -14.947435 -39.066189 -390.51456 0 53500 -390.51458 -390.51458 0.1090711 0.1377825 0.31775929 -0.12832849 -390.51458 0 53600 -390.51458 -390.51458 0.1468057 0.30052776 -0.010971283 0.15086063 -390.51458 0 53700 -390.51458 -390.51458 0.068514367 -0.081018273 0.16521471 0.12134667 -390.51458 0 53800 -390.51458 -390.51458 0.0038078913 0.0032625838 0.0039753802 0.00418571 -390.51458 0 53900 -390.51458 -390.51458 4.5898104e-05 4.4193148e-06 9.6658894e-05 3.6616104e-05 -390.51458 0 54000 -390.51458 -390.51458 -0.00011760887 -0.00011524219 -0.00011514742 -0.00012243699 -390.51458 0 54093 -390.51458 -390.51458 4.034392e-06 5.0579245e-06 2.267785e-06 4.7774666e-06 -390.51458 0 Loop time of 0.565082 on 1 procs for 632 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514556479 -390.51458023 -390.51458023 Force two-norm initial, final = 0.0516141 1.18515e-08 Force max component initial, final = 0.04644 6.01238e-09 Final line search alpha, max atom move = 1 6.01238e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49669 | 0.49669 | 0.49669 | 0.0 | 87.90 Neigh | 0.0064783 | 0.0064783 | 0.0064783 | 0.0 | 1.15 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 2.64 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.10 Other | | 0.0463 | | | 8.19 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 54093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54093 -390.5186 -390.5186 -17.38321 -1.8719385 -14.498789 -35.778902 -390.5186 0 54100 -390.51861 -390.51861 -2.023194 -3.2308832 -1.2231322 -1.6155667 -390.51861 0 54200 -390.51862 -390.51862 -0.10328755 0.066739626 -0.14881843 -0.22778385 -390.51862 0 54300 -390.51862 -390.51862 -0.019292693 -0.043447757 -0.10293589 0.088505566 -390.51862 0 54400 -390.51862 -390.51862 0.081323651 0.082257298 0.18950375 -0.027790099 -390.51862 0 54500 -390.51862 -390.51862 0.0054277573 0.0068920811 0.005327158 0.0040640328 -390.51862 0 54600 -390.51862 -390.51862 0.00050494135 0.0020031843 -0.0023522229 0.0018638626 -390.51862 0 54700 -390.51862 -390.51862 2.4262147e-06 7.164803e-07 8.5362447e-06 -1.9740808e-06 -390.51862 0 54800 -390.51862 -390.51862 2.7573227e-07 2.7218661e-07 3.1295234e-07 2.4205785e-07 -390.51862 0 54886 -390.51862 -390.51862 1.0215205e-08 -1.2613593e-08 4.7557583e-09 3.8503449e-08 -390.51862 0 Loop time of 1.00605 on 1 procs for 793 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.51859875 -390.518618145 -390.518618145 Force two-norm initial, final = 0.0474452 4.96815e-11 Force max component initial, final = 0.0425308 4.57699e-11 Final line search alpha, max atom move = 1 4.57699e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91054 | 0.91054 | 0.91054 | 0.0 | 90.51 Neigh | 0.0046947 | 0.0046947 | 0.0046947 | 0.0 | 0.47 Comm | 0.018767 | 0.018767 | 0.018767 | 0.0 | 1.87 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.07109 | | | 7.07 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 54886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54886 -390.52259 -390.52259 -15.535157 -0.046250086 -14.02839 -32.53083 -390.52259 0 54900 -390.5226 -390.5226 -2.0119427 -1.9165518 -3.1801925 -0.93908375 -390.5226 0 55000 -390.52261 -390.52261 -0.0056918561 0.02916837 -0.024494778 -0.02174916 -390.52261 0 55100 -390.52261 -390.52261 -0.0020093526 0.00092372782 -0.00078423271 -0.0061675528 -390.52261 0 55200 -390.52261 -390.52261 -0.0015452686 -0.0026748632 -0.0022270342 0.00026609165 -390.52261 0 55300 -390.52261 -390.52261 -1.8786304e-07 -1.3261715e-06 9.3354618e-07 -1.7096382e-07 -390.52261 0 55400 -390.52261 -390.52261 -1.4916898e-09 -2.6943262e-08 6.5838809e-10 2.1809805e-08 -390.52261 0 55500 -390.52261 -390.52261 6.3127289e-10 2.5319009e-09 3.543932e-09 -4.1820143e-09 -390.52261 0 55552 -390.52261 -390.52261 -1.6204797e-09 -5.22295e-09 6.3973745e-10 -2.7822641e-10 -390.52261 0 Loop time of 0.618149 on 1 procs for 666 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.522592208 -390.522607739 -390.522607739 Force two-norm initial, final = 0.0434369 6.5869e-12 Force max component initial, final = 0.0386685 6.20815e-12 Final line search alpha, max atom move = 1 6.20815e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55051 | 0.55051 | 0.55051 | 0.0 | 89.06 Neigh | 0.0031648 | 0.0031648 | 0.0031648 | 0.0 | 0.51 Comm | 0.015369 | 0.015369 | 0.015369 | 0.0 | 2.49 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.10 Other | | 0.04839 | | | 7.83 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 55552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55552 -390.52649 -390.52649 -13.876865 1.4443433 -13.661109 -29.413829 -390.52649 0 55600 -390.5265 -390.5265 3.1546147 2.5229554 5.0097744 1.9311141 -390.5265 0 55700 -390.5265 -390.5265 -0.009144187 -0.0080120197 0.0015668582 -0.0209874 -390.5265 0 55800 -390.5265 -390.5265 -0.0071533749 -0.0067741434 -0.0063019326 -0.0083840488 -390.5265 0 55900 -390.5265 -390.5265 -5.5654583e-07 1.306114e-07 -2.5725125e-06 7.7226356e-07 -390.5265 0 56000 -390.5265 -390.5265 2.5032663e-08 1.9279372e-08 9.0797975e-09 4.6738818e-08 -390.5265 0 56100 -390.5265 -390.5265 5.4062868e-09 5.7087947e-09 5.0430417e-09 5.4670241e-09 -390.5265 0 56135 -390.5265 -390.5265 2.0409833e-09 2.4689986e-09 2.0261513e-09 1.6278001e-09 -390.5265 0 Loop time of 0.650926 on 1 procs for 583 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.526490314 -390.52650268 -390.52650268 Force two-norm initial, final = 0.0397476 4.84438e-12 Force max component initial, final = 0.0349625 2.93464e-12 Final line search alpha, max atom move = 1 2.93464e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58859 | 0.58859 | 0.58859 | 0.0 | 90.42 Neigh | 0.0041802 | 0.0041802 | 0.0041802 | 0.0 | 0.64 Comm | 0.013841 | 0.013841 | 0.013841 | 0.0 | 2.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.09 Other | | 0.04362 | | | 6.70 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 56135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56135 -390.53025 -390.53025 -12.364794 2.5806259 -13.358133 -26.316875 -390.53025 0 56200 -390.53026 -390.53026 0.88010811 1.3454939 -0.053975324 1.3488057 -390.53026 0 56300 -390.53026 -390.53026 0.22751238 0.2051212 0.13526012 0.34215583 -390.53026 0 56400 -390.53026 -390.53026 0.17843736 0.26627214 0.14900381 0.12003613 -390.53026 0 56500 -390.53026 -390.53026 0.0060759072 0.046220471 -0.059767101 0.031774352 -390.53026 0 56600 -390.53026 -390.53026 0.0032458452 0.010576025 0.00072321935 -0.0015617087 -390.53026 0 56700 -390.53026 -390.53026 0.0083184799 0.0073081829 0.0046545519 0.012992705 -390.53026 0 56800 -390.53026 -390.53026 0.0019142057 0.011103024 -0.0024601394 -0.0029002675 -390.53026 0 56900 -390.53026 -390.53026 8.2998111e-05 8.5668605e-05 5.216844e-05 0.00011115729 -390.53026 0 57000 -390.53026 -390.53026 4.3637185e-08 1.1518147e-06 1.0018154e-07 -1.1210847e-06 -390.53026 0 57100 -390.53026 -390.53026 -3.8866667e-09 -2.4851149e-09 -4.4080503e-09 -4.7668349e-09 -390.53026 0 57134 -390.53026 -390.53026 -1.9994785e-09 -2.3995964e-09 -4.4049646e-09 8.061255e-10 -390.53026 0 Loop time of 1.23879 on 1 procs for 999 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.530250234 -390.53025993 -390.53025993 Force two-norm initial, final = 0.0362161 7.90577e-12 Force max component initial, final = 0.0312805 5.2357e-12 Final line search alpha, max atom move = 1 5.2357e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 87.08 Neigh | 0.0025449 | 0.0025449 | 0.0025449 | 0.0 | 0.21 Comm | 0.051128 | 0.051128 | 0.051128 | 0.0 | 4.13 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.08 Other | | 0.1053 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 57134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57134 -390.53383 -390.53383 -11.127596 3.4012601 -13.190343 -23.593707 -390.53383 0 57200 -390.53384 -390.53384 0.29633951 1.1535159 0.25044782 -0.5149452 -390.53384 0 57300 -390.53384 -390.53384 0.22992429 0.48856017 0.61957863 -0.41836592 -390.53384 0 57400 -390.53384 -390.53384 0.31839223 0.57131253 0.40310496 -0.019240804 -390.53384 0 57500 -390.53384 -390.53384 0.24460058 0.42568999 0.16881018 0.13930156 -390.53384 0 57600 -390.53384 -390.53384 0.0074644617 0.0076012514 0.0065697381 0.0082223957 -390.53384 0 57700 -390.53384 -390.53384 0.0031413427 -0.00098877633 0.0057902217 0.0046225827 -390.53384 0 57800 -390.53384 -390.53384 1.8416279e-05 4.2444823e-05 -4.3491282e-05 5.6295296e-05 -390.53384 0 57900 -390.53384 -390.53384 2.8613267e-08 1.2761863e-06 -3.7813704e-06 2.5910239e-06 -390.53384 0 58000 -390.53384 -390.53384 -1.0533946e-08 3.4589473e-09 -4.139797e-09 -3.092099e-08 -390.53384 0 58100 -390.53384 -390.53384 3.6484382e-09 1.3420769e-08 -2.0975437e-09 -3.7791041e-10 -390.53384 0 58200 -390.53384 -390.53384 -1.0833343e-10 -4.1830099e-10 2.1255225e-10 -1.1925157e-10 -390.53384 0 Loop time of 0.930652 on 1 procs for 1066 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 = -390.533832189 -390.533839833 -390.533839833 Force two-norm initial, final = 0.0332398 1.01487e-12 Force max component initial, final = 0.0280431 4.9717e-13 Final line search alpha, max atom move = 1 4.9717e-13 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8233 | 0.8233 | 0.8233 | 0.0 | 88.46 Neigh | 0.0023949 | 0.0023949 | 0.0023949 | 0.0 | 0.26 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.11 Other | | 0.07884 | | | 8.47 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 58200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58200 -390.5372 -390.5372 -9.962952 4.0410756 -13.017617 -20.912315 -390.5372 0 58300 -390.53721 -390.53721 -0.0058861517 0.00024060615 0.0070726244 -0.024971686 -390.53721 0 58400 -390.53721 -390.53721 0.0066856788 0.057489204 -0.00064015225 -0.036792015 -390.53721 0 58500 -390.53721 -390.53721 0.01607235 0.019621317 0.0171482 0.011447533 -390.53721 0 58600 -390.53721 -390.53721 0.0005155618 -0.00098671907 0.001905792 0.00062761252 -390.53721 0 58700 -390.53721 -390.53721 9.2083726e-05 9.0721947e-05 0.00010644232 7.9086908e-05 -390.53721 0 58800 -390.53721 -390.53721 5.9007335e-07 7.5458452e-08 1.1417034e-06 5.5305823e-07 -390.53721 0 58900 -390.53721 -390.53721 1.261187e-08 2.7682845e-08 -2.7930584e-08 3.8083349e-08 -390.53721 0 58978 -390.53721 -390.53721 2.2732007e-10 9.1234797e-10 -7.883974e-10 5.5800963e-10 -390.53721 0 Loop time of 0.83619 on 1 procs for 778 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537199949 -390.537205889 -390.537205889 Force two-norm initial, final = 0.0303943 2.85607e-12 Force max component initial, final = 0.0248556 1.08435e-12 Final line search alpha, max atom move = 1 1.08435e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75703 | 0.75703 | 0.75703 | 0.0 | 90.53 Neigh | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.08 Comm | 0.018397 | 0.018397 | 0.018397 | 0.0 | 2.20 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.09 Other | | 0.05922 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 58978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58978 -390.54032 -390.54032 -8.8794125 4.5775744 -12.758016 -18.457796 -390.54032 0 59000 -390.54032 -390.54032 -2.2702628 -0.22229376 -3.5634089 -3.0250857 -390.54032 0 59100 -390.54032 -390.54032 -0.12789316 -1.1358122 0.26796793 0.48416475 -390.54032 0 59200 -390.54032 -390.54032 0.15902471 0.13285158 0.11032048 0.23390207 -390.54032 0 59300 -390.54032 -390.54032 -0.072464875 -0.044942741 -0.064015677 -0.10843621 -390.54032 0 59400 -390.54032 -390.54032 -0.0050280377 0.001123831 -0.0098603039 -0.0063476404 -390.54032 0 59500 -390.54032 -390.54032 -0.00049379685 -0.0038474305 -2.1600938e-05 0.0023876409 -390.54032 0 59511 -390.54032 -390.54032 0.0013037221 0.0016560981 0.0011580501 0.0010970182 -390.54032 0 Loop time of 1.04449 on 1 procs for 533 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540319644 -390.54032422 -390.54032422 Force two-norm initial, final = 0.0278254 3.17004e-06 Force max component initial, final = 0.0219379 1.96828e-06 Final line search alpha, max atom move = 1 1.96828e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90302 | 0.90302 | 0.90302 | 0.0 | 86.46 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.17 Comm | 0.029589 | 0.029589 | 0.029589 | 0.0 | 2.83 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.05 Other | | 0.1095 | | | 10.48 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 59511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59511 -390.54316 -390.54316 -7.8136427 5.1099931 -12.481032 -16.069889 -390.54316 0 59600 -390.54316 -390.54316 -0.1795084 -0.15853799 -0.33470628 -0.045280938 -390.54316 0 59700 -390.54316 -390.54316 -0.16056083 -0.32353504 -0.16142557 0.0032781216 -390.54316 0 59800 -390.54316 -390.54316 -0.24627923 -0.4981394 -0.15479349 -0.085904789 -390.54316 0 59900 -390.54316 -390.54316 0.019225316 0.0064919012 0.0030133247 0.048170722 -390.54316 0 60000 -390.54316 -390.54316 0.022519519 0.01645795 0.039077252 0.012023356 -390.54316 0 60100 -390.54316 -390.54316 0.012932743 -0.01139018 0.024589788 0.025598622 -390.54316 0 60200 -390.54316 -390.54316 0.0027722356 0.0032262668 0.00174045 0.0033499899 -390.54316 0 60300 -390.54316 -390.54316 0.000193892 0.00019669879 0.00017464285 0.00021033436 -390.54316 0 60400 -390.54316 -390.54316 8.6229881e-09 2.883794e-09 3.9963099e-09 1.898886e-08 -390.54316 0 60500 -390.54316 -390.54316 1.1833982e-09 7.6685574e-10 1.6092443e-09 1.1740945e-09 -390.54316 0 60513 -390.54316 -390.54316 1.5430671e-09 -5.8459805e-10 2.1811645e-09 3.0326348e-09 -390.54316 0 Loop time of 1.81364 on 1 procs for 1002 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543159971 -390.543163409 -390.543163409 Force two-norm initial, final = 0.0254304 7.01273e-12 Force max component initial, final = 0.0190995 3.60438e-12 Final line search alpha, max atom move = 1 3.60438e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 89.28 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.09 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 3.60 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.06 Other | | 0.1263 | | | 6.96 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 60513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60513 -390.54569 -390.54569 -6.8656011 5.5636799 -12.159613 -14.00087 -390.54569 0 60600 -390.54569 -390.54569 0.61974374 1.4080257 -0.081202606 0.53240807 -390.54569 0 60700 -390.54569 -390.54569 -0.19189047 -0.15969204 -0.10825781 -0.30772157 -390.54569 0 60800 -390.54569 -390.54569 0.051152965 0.069182772 0.074469821 0.0098063033 -390.54569 0 60900 -390.54569 -390.54569 0.000523017 -0.011503681 0.0071586885 0.005914044 -390.54569 0 61000 -390.54569 -390.54569 0.0011305114 0.00095414751 0.0013947917 0.0010425948 -390.54569 0 61100 -390.54569 -390.54569 0.00019759229 0.00028628209 0.00013943295 0.00016706185 -390.54569 0 61200 -390.54569 -390.54569 8.1455056e-05 -0.00021052744 0.00046179809 -6.9054777e-06 -390.54569 0 61300 -390.54569 -390.54569 1.6036023e-06 7.5412464e-06 6.9549128e-06 -9.6853523e-06 -390.54569 0 61400 -390.54569 -390.54569 -5.5340004e-07 -1.8500318e-06 -1.5479149e-06 1.7377466e-06 -390.54569 0 61500 -390.54569 -390.54569 4.6749793e-07 1.0391625e-06 8.4142494e-07 -4.7809371e-07 -390.54569 0 61600 -390.54569 -390.54569 -4.6571315e-07 -5.0617011e-07 -6.3314954e-07 -2.5781981e-07 -390.54569 0 61698 -390.54569 -390.54569 1.1148764e-08 1.5072478e-08 9.5254114e-09 8.8484035e-09 -390.54569 0 Loop time of 1.19908 on 1 procs for 1185 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545691909 -390.545694518 -390.545694518 Force two-norm initial, final = 0.0234121 2.37119e-11 Force max component initial, final = 0.0166402 1.79133e-11 Final line search alpha, max atom move = 1 1.79133e-11 Iterations, force evaluations = 1185 2369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 85.97 Neigh | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.12 Comm | 0.048163 | 0.048163 | 0.048163 | 0.0 | 4.02 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.09 Other | | 0.1173 | | | 9.78 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 61698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61698 -390.54789 -390.54789 -5.751131 6.0302943 -11.69828 -11.585408 -390.54789 0 61700 -390.54789 -390.54789 -1.9316545 -2.3385919 -2.0067011 -1.4496706 -390.54789 0 61800 -390.54789 -390.54789 0.040516533 0.050779648 0.016225548 0.054544405 -390.54789 0 61900 -390.54789 -390.54789 0.0013004603 0.00055558451 0.002118723 0.0012270735 -390.54789 0 62000 -390.54789 -390.54789 0.0045126776 0.0021941037 0.0073004711 0.004043458 -390.54789 0 62100 -390.54789 -390.54789 -3.0204926e-05 -2.7351217e-05 -5.8009241e-05 -5.2543197e-06 -390.54789 0 62200 -390.54789 -390.54789 2.5973558e-10 -1.0717354e-09 -1.4281411e-08 1.6132353e-08 -390.54789 0 62300 -390.54789 -390.54789 -3.075757e-09 -2.9307646e-09 -2.0869338e-09 -4.2095726e-09 -390.54789 0 62301 -390.54789 -390.54789 2.0506144e-09 7.0908981e-09 -3.8353119e-09 2.8962569e-09 -390.54789 0 Loop time of 0.808345 on 1 procs for 603 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547889112 -390.547890935 -390.547890935 Force two-norm initial, final = 0.0211406 1.21751e-11 Force max component initial, final = 0.0139034 8.4273e-12 Final line search alpha, max atom move = 1 8.4273e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73149 | 0.73149 | 0.73149 | 0.0 | 90.49 Neigh | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.23 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 1.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.05909 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 62301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62301 -390.54973 -390.54973 -4.78514 6.4983483 -11.333277 -9.5204912 -390.54973 0 62400 -390.54973 -390.54973 -0.05129266 -0.090966612 -0.039685951 -0.023225418 -390.54973 0 62500 -390.54973 -390.54973 -0.11053202 -0.15689777 -0.016702587 -0.15799571 -390.54973 0 62600 -390.54973 -390.54973 -0.037782984 -0.029178203 -0.07821211 -0.0059586391 -390.54973 0 62700 -390.54973 -390.54973 0.00034684774 -0.005830338 0.00697684 -0.00010595882 -390.54973 0 62800 -390.54973 -390.54973 4.3910437e-06 2.0849232e-05 -2.2989849e-06 -5.3771158e-06 -390.54973 0 62900 -390.54973 -390.54973 6.0578158e-07 5.5742707e-07 6.7198912e-07 5.8792856e-07 -390.54973 0 63000 -390.54973 -390.54973 -6.6699356e-09 -2.3764559e-08 -3.1912603e-09 6.9460129e-09 -390.54973 0 63060 -390.54973 -390.54973 -7.4097054e-09 -9.8717477e-09 -2.6231118e-09 -9.7342568e-09 -390.54973 0 Loop time of 0.667211 on 1 procs for 759 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 = -390.549727173 -390.549728441 -390.549728441 Force two-norm initial, final = 0.0194322 1.68756e-11 Force max component initial, final = 0.0134694 1.17322e-11 Final line search alpha, max atom move = 1 1.17322e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59036 | 0.59036 | 0.59036 | 0.0 | 88.48 Neigh | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.17 Comm | 0.018036 | 0.018036 | 0.018036 | 0.0 | 2.70 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.11 Other | | 0.05682 | | | 8.52 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 63060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63060 -390.55118 -390.55118 -3.7438832 6.983513 -10.835612 -7.3795508 -390.55118 0 63100 -390.55118 -390.55118 0.37422523 0.30652232 0.22515433 0.59099906 -390.55118 0 63200 -390.55118 -390.55118 0.1961875 -0.055217822 0.32930592 0.31447439 -390.55118 0 63300 -390.55118 -390.55118 0.030997883 0.037328294 -0.012734644 0.0684 -390.55118 0 63400 -390.55118 -390.55118 0.014599193 0.018455399 -0.0036051379 0.028947317 -390.55118 0 63500 -390.55118 -390.55118 -0.00049814881 -6.1707926e-05 -0.00056863537 -0.00086410313 -390.55118 0 63600 -390.55118 -390.55118 1.2855589e-05 1.4607244e-05 2.9716376e-06 2.0987885e-05 -390.55118 0 63700 -390.55118 -390.55118 -6.3281824e-06 -5.980591e-06 -5.6512501e-06 -7.3527061e-06 -390.55118 0 63800 -390.55118 -390.55118 4.0948332e-09 7.4483278e-09 3.1103179e-09 1.7258539e-09 -390.55118 0 63900 -390.55118 -390.55118 1.7222035e-09 3.4290453e-09 -5.1654492e-10 2.2541102e-09 -390.55118 0 63910 -390.55118 -390.55118 2.9520706e-09 4.8705879e-09 -1.8542169e-09 5.8398408e-09 -390.55118 0 Loop time of 1.11252 on 1 procs for 850 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551184101 -390.551184923 -390.551184923 Force two-norm initial, final = 0.0177979 9.46277e-12 Force max component initial, final = 0.0128779 6.94052e-12 Final line search alpha, max atom move = 1 6.94052e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 92.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 1.75 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.07 Other | | 0.0663 | | | 5.96 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63910 -390.55224 -390.55224 -2.7168794 7.5403308 -10.358638 -5.3323314 -390.55224 0 64000 -390.55224 -390.55224 0.16226054 0.17871918 0.15559528 0.15246715 -390.55224 0 64100 -390.55224 -390.55224 0.1423667 0.13466663 0.15616546 0.13626802 -390.55224 0 64200 -390.55224 -390.55224 0.10118705 0.1137537 0.093886025 0.095921444 -390.55224 0 64255 -390.55224 -390.55224 -0.052766385 -0.056689835 -0.05478741 -0.046821912 -390.55224 0 Loop time of 0.289976 on 1 procs for 345 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 = -390.5522398 -390.552240292 -390.552240292 Force two-norm initial, final = 0.0165731 0.000124167 Force max component initial, final = 0.0123109 6.73728e-05 Final line search alpha, max atom move = 1 6.73728e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25711 | 0.25711 | 0.25711 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077355 | 0.0077355 | 0.0077355 | 0.0 | 2.67 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.11 Other | | 0.02475 | | | 8.54 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64255 -390.55288 -390.55288 -1.6608528 8.124176 -9.9317625 -3.1749718 -390.55288 0 64300 -390.55288 -390.55288 0.37418235 0.43402701 0.34966771 0.33885234 -390.55288 0 64400 -390.55288 -390.55288 0.0041031595 0.012393569 0.0032576739 -0.0033417645 -390.55288 0 64500 -390.55288 -390.55288 -0.0016979904 -0.0016505825 -0.0018142858 -0.0016291029 -390.55288 0 64541 -390.55288 -390.55288 0.002563739 0.001866811 0.0018332469 0.0039911592 -390.55288 0 Loop time of 0.241529 on 1 procs for 286 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552875985 -390.552876279 -390.552876279 Force two-norm initial, final = 0.0157391 5.74327e-06 Force max component initial, final = 0.0118035 4.74335e-06 Final line search alpha, max atom move = 1 4.74335e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21428 | 0.21428 | 0.21428 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064032 | 0.0064032 | 0.0064032 | 0.0 | 2.65 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.11 Other | | 0.02053 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64541 -390.55308 -390.55308 -0.53987346 8.8385398 -9.4266616 -1.0314985 -390.55308 0 64600 -390.55308 -390.55308 -0.0078850665 -0.016283049 -0.00081827246 -0.0065538783 -390.55308 0 64700 -390.55308 -390.55308 7.9732357e-05 0.0015055438 0.0011357051 -0.0024020518 -390.55308 0 64800 -390.55308 -390.55308 -3.7583181e-05 -5.8876525e-05 1.2189758e-05 -6.6062777e-05 -390.55308 0 64900 -390.55308 -390.55308 1.7634697e-08 1.1170014e-08 3.7591834e-08 4.1422421e-09 -390.55308 0 65000 -390.55308 -390.55308 1.817099e-08 1.7624685e-08 1.9900587e-08 1.6987698e-08 -390.55308 0 65097 -390.55308 -390.55308 1.0977165e-09 -5.0384078e-09 4.6318928e-09 3.6996645e-09 -390.55308 0 Loop time of 0.869518 on 1 procs for 556 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.553076026 -390.553076196 -390.553076196 Force two-norm initial, final = 0.0154096 9.44087e-12 Force max component initial, final = 0.0112032 5.98785e-12 Final line search alpha, max atom move = 1 5.98785e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78033 | 0.78033 | 0.78033 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 1.53 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.07522 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65097 -390.55282 -390.55282 0.99716374 -7.2889706 8.5176738 1.762788 -390.55282 0 65100 -390.55282 -390.55282 0.38228588 0.65051202 0.16101616 0.33532945 -390.55282 0 65200 -390.55282 -390.55282 -0.00077211642 -0.0013298136 0.0021809888 -0.0031675245 -390.55282 0 65217 -390.55282 -390.55282 0.0088733569 0.0099046777 0.011832733 0.0048826598 -390.55282 0 Loop time of 0.111647 on 1 procs for 120 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552820334 -390.552820479 -390.552820479 Force two-norm initial, final = 0.0134935 2.05271e-05 Force max component initial, final = 0.0101229 1.40626e-05 Final line search alpha, max atom move = 1 1.40626e-05 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099125 | 0.099125 | 0.099125 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028832 | 0.0028832 | 0.0028832 | 0.0 | 2.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.03 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.10 Other | | 0.009494 | | | 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65217 -390.55206 -390.55206 2.7891622 -5.9172139 9.3074176 4.9772828 -390.55206 0 65300 -390.55206 -390.55206 0.055608019 0.088094008 0.0028510725 0.075878976 -390.55206 0 65400 -390.55206 -390.55206 -0.00071501939 -0.0092730014 -0.00096116415 0.0080891074 -390.55206 0 65500 -390.55206 -390.55206 0.015240393 0.015889202 0.0070163108 0.022815667 -390.55206 0 65523 -390.55206 -390.55206 -0.002325029 -0.00048990888 -0.0063198795 -0.00016529846 -390.55206 0 Loop time of 0.283468 on 1 procs for 306 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.552055342 -390.552055665 -390.552055665 Force two-norm initial, final = 0.0144266 9.03271e-06 Force max component initial, final = 0.0110615 7.51087e-06 Final line search alpha, max atom move = 1 7.51087e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25148 | 0.25148 | 0.25148 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074058 | 0.0074058 | 0.0074058 | 0.0 | 2.61 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.11 Other | | 0.0242 | | | 8.54 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65523 -390.5508 -390.5508 4.528661 -4.6602726 10.07883 8.1674255 -390.5508 0 65600 -390.5508 -390.5508 -0.056402511 -0.096551091 -0.012986876 -0.059669565 -390.5508 0 65700 -390.5508 -390.5508 -0.098608849 -0.055288225 -0.095010645 -0.14552768 -390.5508 0 65800 -390.5508 -390.5508 -0.020352946 -0.030034948 -0.0062998235 -0.024724066 -390.5508 0 65900 -390.5508 -390.5508 0.0050567822 0.0026320926 0.0059425403 0.0065957138 -390.5508 0 65968 -390.5508 -390.5508 0.00028805468 0.00024557443 0.00035072661 0.00026786299 -390.5508 0 Loop time of 0.653194 on 1 procs for 445 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.550795963 -390.550796645 -390.550796645 Force two-norm initial, final = 0.0164893 1.07016e-06 Force max component initial, final = 0.0119783 4.16824e-07 Final line search alpha, max atom move = 1 4.16824e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59404 | 0.59404 | 0.59404 | 0.0 | 90.94 Neigh | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.25 Comm | 0.011174 | 0.011174 | 0.011174 | 0.0 | 1.71 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.04582 | | | 7.01 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 65968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65968 -390.54906 -390.54906 6.192225 -3.5222564 10.839429 11.259503 -390.54906 0 66000 -390.54906 -390.54906 -0.16439275 -0.50681683 -0.9135793 0.92721788 -390.54906 0 66100 -390.54906 -390.54906 -0.11419647 -0.16918409 -0.059368042 -0.11403727 -390.54906 0 66200 -390.54906 -390.54906 -0.10656645 -0.12117093 -0.076494058 -0.12203436 -390.54906 0 66300 -390.54906 -390.54906 0.068013182 0.093980218 0.014634399 0.095424929 -390.54906 0 66400 -390.54906 -390.54906 -0.00010506572 -0.00018599137 -7.174192e-05 -5.7463865e-05 -390.54906 0 66500 -390.54906 -390.54906 2.208414e-06 9.2958191e-06 -1.1054641e-05 8.384064e-06 -390.54906 0 66537 -390.54906 -390.54906 -9.7085208e-07 4.9812376e-07 -5.5137899e-07 -2.859301e-06 -390.54906 0 Loop time of 0.548254 on 1 procs for 569 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 = -390.549058642 -390.549059831 -390.549059831 Force two-norm initial, final = 0.0192149 3.84047e-09 Force max component initial, final = 0.0133816 3.39819e-09 Final line search alpha, max atom move = 1 3.39819e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48373 | 0.48373 | 0.48373 | 0.0 | 88.23 Neigh | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.32 Comm | 0.014666 | 0.014666 | 0.014666 | 0.0 | 2.67 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.11 Other | | 0.0474 | | | 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: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 66537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66537 -390.54686 -390.54686 7.8655278 -2.4479536 11.65776 14.386777 -390.54686 0 66600 -390.54686 -390.54686 0.011554898 -0.076849318 0.09993813 0.011575882 -390.54686 0 66698 -390.54686 -390.54686 0.013116636 0.028936258 -0.019616323 0.030029972 -390.54686 0 Loop time of 0.146073 on 1 procs for 161 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.546861458 -390.546863359 -390.546863359 Force two-norm initial, final = 0.0224452 6.50442e-05 Force max component initial, final = 0.0170984 3.569e-05 Final line search alpha, max atom move = 1 3.569e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12776 | 0.12776 | 0.12776 | 0.0 | 87.46 Neigh | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 1.20 Comm | 0.0038698 | 0.0038698 | 0.0038698 | 0.0 | 2.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.11 Other | | 0.01252 | | | 8.57 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 66698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66698 -390.54422 -390.54422 9.4360072 -1.4985743 12.400864 17.405732 -390.54422 0 66700 -390.54422 -390.54422 -1.5366234 -0.62694291 -1.5187385 -2.4641887 -390.54422 0 66800 -390.54423 -390.54423 0.39391326 -0.17347981 1.1245322 0.23068737 -390.54423 0 66900 -390.54423 -390.54423 0.13256955 0.19002931 0.17454785 0.033131492 -390.54423 0 67000 -390.54423 -390.54423 0.1286388 -0.04264119 0.1850411 0.24351648 -390.54423 0 67100 -390.54423 -390.54423 -0.012244837 -0.0071576291 -0.020231029 -0.0093458541 -390.54423 0 67200 -390.54423 -390.54423 5.2930449e-07 -5.122335e-06 3.3838294e-06 3.3264191e-06 -390.54423 0 67300 -390.54423 -390.54423 2.6392405e-08 8.4267857e-07 -7.0757272e-07 -5.5928631e-08 -390.54423 0 67400 -390.54423 -390.54423 1.3924856e-08 2.481676e-08 8.02284e-09 8.9349685e-09 -390.54423 0 67500 -390.54423 -390.54423 1.4340534e-09 4.5007116e-09 -3.2020664e-09 3.003515e-09 -390.54423 0 67534 -390.54423 -390.54423 3.2669764e-09 5.0240973e-09 2.5419973e-09 2.2348347e-09 -390.54423 0 Loop time of 0.862782 on 1 procs for 836 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.544224683 -390.544227395 -390.544227395 Force two-norm initial, final = 0.0257746 7.74499e-12 Force max component initial, final = 0.0206866 5.97127e-12 Final line search alpha, max atom move = 1 5.97127e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76736 | 0.76736 | 0.76736 | 0.0 | 88.94 Neigh | 0.0015421 | 0.0015421 | 0.0015421 | 0.0 | 0.18 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 2.25 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.07352 | | | 8.52 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 67534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67534 -390.54117 -390.54117 11.031398 -0.63740108 13.162376 20.56922 -390.54117 0 67600 -390.54117 -390.54117 -0.2399484 -0.32061571 -0.14881479 -0.25041468 -390.54117 0 67700 -390.54117 -390.54117 0.18811452 0.25269497 0.076766059 0.23488253 -390.54117 0 67800 -390.54117 -390.54117 0.023744719 0.034607056 0.029547346 0.0070797558 -390.54117 0 67900 -390.54117 -390.54117 0.0053673372 0.0086099348 0.00425531 0.0032367669 -390.54117 0 67975 -390.54117 -390.54117 -0.0071021772 -0.0044561728 -0.0083168605 -0.0085334981 -390.54117 0 Loop time of 0.399717 on 1 procs for 441 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 = -390.541170438 -390.54117426 -390.54117426 Force two-norm initial, final = 0.0294277 1.54494e-05 Force max component initial, final = 0.0244468 1.01421e-05 Final line search alpha, max atom move = 1 1.01421e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35361 | 0.35361 | 0.35361 | 0.0 | 88.46 Neigh | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.37 Comm | 0.010468 | 0.010468 | 0.010468 | 0.0 | 2.62 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.11 Other | | 0.03363 | | | 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: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 67975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67975 -390.53772 -390.53772 12.545837 0.15465039 13.858779 23.624081 -390.53772 0 68000 -390.53773 -390.53773 -0.12479636 -0.22644253 -0.22426737 0.076320818 -390.53773 0 68100 -390.53773 -390.53773 -0.57193635 -0.29601786 -1.0827842 -0.33700699 -390.53773 0 68200 -390.53773 -390.53773 -0.16317058 0.23953501 -0.51261792 -0.21642882 -390.53773 0 68300 -390.53773 -390.53773 -0.10636395 -0.0117524 -0.331971 0.024631535 -390.53773 0 68393 -390.53773 -390.53773 -0.00035633256 -0.0022771724 -0.0028216761 0.0040298509 -390.53773 0 Loop time of 0.370245 on 1 procs for 418 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.537723316 -390.537728414 -390.537728414 Force two-norm initial, final = 0.0330269 1.41354e-05 Force max component initial, final = 0.0280779 4.78958e-06 Final line search alpha, max atom move = 1 4.78958e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32721 | 0.32721 | 0.32721 | 0.0 | 88.38 Neigh | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.55 Comm | 0.0097075 | 0.0097075 | 0.0097075 | 0.0 | 2.62 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.11 Other | | 0.03078 | | | 8.31 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 68393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68393 -390.53391 -390.53391 13.992427 0.90627141 14.452215 26.618796 -390.53391 0 68400 -390.53391 -390.53391 -1.332775 -3.3820067 -0.93194788 0.31562971 -390.53391 0 68500 -390.53392 -390.53392 -0.15773902 -0.30100214 0.19343256 -0.36564747 -390.53392 0 68600 -390.53392 -390.53392 0.055925425 0.14306567 0.013120948 0.011589655 -390.53392 0 68700 -390.53392 -390.53392 0.090288427 0.18276345 -0.017677357 0.10577919 -390.53392 0 68800 -390.53392 -390.53392 -0.0011745648 0.0021444246 0.00012899023 -0.0057971093 -390.53392 0 68887 -390.53392 -390.53392 0.001341891 0.0017624357 0.0020321086 0.0002311286 -390.53392 0 Loop time of 0.532763 on 1 procs for 494 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.533910107 -390.533916677 -390.533916677 Force two-norm initial, final = 0.0365726 3.25953e-06 Force max component initial, final = 0.0316378 2.4153e-06 Final line search alpha, max atom move = 1 2.4153e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48136 | 0.48136 | 0.48136 | 0.0 | 90.35 Neigh | 0.0025401 | 0.0025401 | 0.0025401 | 0.0 | 0.48 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 2.17 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.09 Other | | 0.03672 | | | 6.89 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 68887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68887 -390.52976 -390.52976 15.45303 1.6676241 15.006273 29.685192 -390.52976 0 68900 -390.52977 -390.52977 1.0785321 1.0331952 0.91853442 1.2838667 -390.52977 0 69000 -390.52977 -390.52977 -0.19806004 -0.416027 0.03162028 -0.20977341 -390.52977 0 69100 -390.52977 -390.52977 -0.19537662 0.087526358 -0.60859872 -0.06505748 -390.52977 0 69200 -390.52977 -390.52977 -0.039533689 0.022961614 -0.12005962 -0.021503062 -390.52977 0 69300 -390.52977 -390.52977 -0.020322669 -0.028947172 -0.01476049 -0.017260343 -390.52977 0 69400 -390.52977 -390.52977 0.013892272 0.016786203 0.009859506 0.015031106 -390.52977 0 69500 -390.52977 -390.52977 -0.00083049724 -0.00090381397 -0.0013341901 -0.00025348769 -390.52977 0 69600 -390.52977 -390.52977 0.00056616371 0.00043139372 0.00046321835 0.00080387907 -390.52977 0 69700 -390.52977 -390.52977 2.3566288e-07 5.6097052e-07 -8.9317558e-08 2.3533569e-07 -390.52977 0 69800 -390.52977 -390.52977 6.7230361e-09 1.542243e-09 1.0899883e-08 7.7269821e-09 -390.52977 0 69900 -390.52977 -390.52977 -2.7373499e-09 -1.0679944e-08 2.9507546e-09 -4.8286051e-10 -390.52977 0 69930 -390.52977 -390.52977 4.2204311e-10 2.0330653e-09 -3.2896328e-11 -7.3403963e-10 -390.52977 0 Loop time of 1.4701 on 1 procs for 1043 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.529759879 -390.529768204 -390.529768204 Force two-norm initial, final = 0.0402359 2.91904e-12 Force max component initial, final = 0.0352831 2.41654e-12 Final line search alpha, max atom move = 1 2.41654e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 90.88 Neigh | 0.0043831 | 0.0043831 | 0.0043831 | 0.0 | 0.30 Comm | 0.026815 | 0.026815 | 0.026815 | 0.0 | 1.82 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.08 Other | | 0.1015 | | | 6.90 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 69930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69930 -390.5253 -390.5253 16.894845 2.3619907 15.47889 32.843653 -390.5253 0 70000 -390.52531 -390.52531 -0.22326315 -0.25911505 -0.18934406 -0.22133034 -390.52531 0 70100 -390.52531 -390.52531 -0.00032447011 -0.0024282625 0.0044245467 -0.0029696945 -390.52531 0 70200 -390.52531 -390.52531 0.00045055912 0.00026637344 0.00066716931 0.00041813461 -390.52531 0 70300 -390.52531 -390.52531 -1.2072428e-05 -1.3780376e-05 -9.8550271e-06 -1.258188e-05 -390.52531 0 70335 -390.52531 -390.52531 7.7224587e-08 8.9660813e-08 7.8246403e-08 6.3766545e-08 -390.52531 0 Loop time of 0.809526 on 1 procs for 405 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.525304007 -390.525314452 -390.525314452 Force two-norm initial, final = 0.0440023 2.01169e-10 Force max component initial, final = 0.0390381 1.06575e-10 Final line search alpha, max atom move = 1 1.06575e-10 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74131 | 0.74131 | 0.74131 | 0.0 | 91.57 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 2.69 Comm | 0.01114 | 0.01114 | 0.01114 | 0.0 | 1.38 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.03475 | | | 4.29 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 70335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70335 -390.52058 -390.52058 18.285803 3.1127638 15.847953 35.896693 -390.52058 0 70400 -390.52059 -390.52059 -0.10909284 -0.11912437 -0.087276055 -0.12087809 -390.52059 0 70500 -390.52059 -390.52059 0.0074215901 0.0082142056 0.0077735933 0.0062769714 -390.52059 0 70600 -390.52059 -390.52059 0.018009117 0.028861023 0.014890561 0.010275766 -390.52059 0 70700 -390.52059 -390.52059 -0.0030871689 -0.0033913802 -0.0030860868 -0.0027840398 -390.52059 0 70800 -390.52059 -390.52059 -4.1064032e-06 -3.7724821e-06 -1.0049133e-05 1.5024053e-06 -390.52059 0 70900 -390.52059 -390.52059 -6.2913501e-08 -1.7500244e-07 3.7641227e-07 -3.9015033e-07 -390.52059 0 71000 -390.52059 -390.52059 1.1864187e-10 -1.570739e-08 5.2769088e-09 1.0786407e-08 -390.52059 0 71060 -390.52059 -390.52059 2.6596661e-09 1.587875e-09 3.0313358e-09 3.3597875e-09 -390.52059 0 Loop time of 0.964637 on 1 procs for 725 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.520576382 -390.520589118 -390.520589118 Force two-norm initial, final = 0.0476556 7.12977e-12 Force max component initial, final = 0.042668 3.99351e-12 Final line search alpha, max atom move = 1 3.99351e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87004 | 0.87004 | 0.87004 | 0.0 | 90.19 Neigh | 0.004673 | 0.004673 | 0.004673 | 0.0 | 0.48 Comm | 0.018074 | 0.018074 | 0.018074 | 0.0 | 1.87 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.07098 | | | 7.36 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 71060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71060 -390.51561 -390.51561 19.714538 4.0012267 16.230893 38.911493 -390.51561 0 71100 -390.51563 -390.51563 -2.9430434 -5.337136 -1.4837734 -2.0082207 -390.51563 0 71200 -390.51563 -390.51563 -0.023329963 -0.11649009 0.0058899509 0.040610256 -390.51563 0 71300 -390.51563 -390.51563 0.00030632918 -0.0097477717 0.0071077217 0.0035590375 -390.51563 0 71311 -390.51563 -390.51563 -0.0015274294 -0.00079454611 -0.0041299625 0.00034222047 -390.51563 0 Loop time of 0.298811 on 1 procs for 251 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.515613041 -390.515628559 -390.515628559 Force two-norm initial, final = 0.0513296 5.07469e-06 Force max component initial, final = 0.0462527 4.90928e-06 Final line search alpha, max atom move = 1 4.90928e-06 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25664 | 0.25664 | 0.25664 | 0.0 | 85.89 Neigh | 0.0050039 | 0.0050039 | 0.0050039 | 0.0 | 1.67 Comm | 0.0060177 | 0.0060177 | 0.0060177 | 0.0 | 2.01 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.08 Other | | 0.03084 | | | 10.32 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 71311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71311 -390.51045 -390.51045 21.320829 5.1995639 16.710983 42.05194 -390.51045 0 71400 -390.51047 -390.51047 0.90339825 1.8354719 -0.40609173 1.2808145 -390.51047 0 71500 -390.51047 -390.51047 0.33712317 0.40261177 0.3604653 0.24829242 -390.51047 0 71600 -390.51047 -390.51047 0.13296203 0.18554867 0.12494115 0.088396265 -390.51047 0 71700 -390.51047 -390.51047 0.30436329 0.67253842 -0.13611706 0.37666851 -390.51047 0 71800 -390.51047 -390.51047 0.021195648 0.036597764 0.0018652748 0.025123905 -390.51047 0 71900 -390.51047 -390.51047 0.013962773 0.0105565 0.018941832 0.012389987 -390.51047 0 71922 -390.51047 -390.51047 0.021445468 0.012067076 0.033194558 0.019074769 -390.51047 0 Loop time of 1.24616 on 1 procs for 611 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.510453526 -390.510472302 -390.510472302 Force two-norm initial, final = 0.0552643 5.72487e-05 Force max component initial, final = 0.0499871 3.94597e-05 Final line search alpha, max atom move = 1 3.94597e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0621 | 1.0621 | 1.0621 | 0.0 | 85.23 Neigh | 0.0077169 | 0.0077169 | 0.0077169 | 0.0 | 0.62 Comm | 0.041032 | 0.041032 | 0.041032 | 0.0 | 3.29 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.1345 | | | 10.80 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 71922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71922 -390.50514 -390.50514 23.174951 6.6553263 17.365406 45.50412 -390.50514 0 72000 -390.50516 -390.50516 0.32634146 0.33433433 -0.12085008 0.76554013 -390.50516 0 72100 -390.50516 -390.50516 -0.0023614313 -0.0021241589 -0.0029314298 -0.0020287052 -390.50516 0 72166 -390.50516 -390.50516 0.0070638294 0.0049617258 0.0078164574 0.008413305 -390.50516 0 Loop time of 0.485292 on 1 procs for 244 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.50514081 -390.505163556 -390.505163556 Force two-norm initial, final = 0.0597086 1.4901e-05 Force max component initial, final = 0.0540924 1.00011e-05 Final line search alpha, max atom move = 1 1.00011e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38392 | 0.38392 | 0.38392 | 0.0 | 79.11 Neigh | 0.010253 | 0.010253 | 0.010253 | 0.0 | 2.11 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 3.98 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.05 Other | | 0.07152 | | | 14.74 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 72166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72166 -390.49972 -390.49972 24.830753 8.0833732 17.65123 48.757655 -390.49972 0 72200 -390.49975 -390.49975 0.043237945 1.5311916 -1.0874266 -0.31405118 -390.49975 0 72300 -390.49975 -390.49975 -0.00016831122 -0.1416625 0.063201795 0.077955772 -390.49975 0 72400 -390.49975 -390.49975 -0.0021243138 0.0031859356 -0.0033057551 -0.0062531218 -390.49975 0 72500 -390.49975 -390.49975 -0.00010352171 0.00018123895 -0.00020580811 -0.00028599596 -390.49975 0 72600 -390.49975 -390.49975 1.3172532e-08 8.5844494e-08 -9.4235767e-08 4.7908868e-08 -390.49975 0 72700 -390.49975 -390.49975 -2.0657474e-08 -1.3286944e-08 -3.0794383e-08 -1.7891094e-08 -390.49975 0 72763 -390.49975 -390.49975 1.251601e-09 8.6091973e-10 -1.817971e-10 3.0756803e-09 -390.49975 0 Loop time of 1.1572 on 1 procs for 597 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.499722963 -390.499750025 -390.499750025 Force two-norm initial, final = 0.0638136 4.36365e-12 Force max component initial, final = 0.0579621 3.65626e-12 Final line search alpha, max atom move = 1 3.65626e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 88.55 Neigh | 0.0085661 | 0.0085661 | 0.0085661 | 0.0 | 0.74 Comm | 0.031224 | 0.031224 | 0.031224 | 0.0 | 2.70 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.015807 | 0.015807 | 0.015807 | 0.0 | 1.37 Other | | 0.07683 | | | 6.64 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 72763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72763 -390.49425 -390.49425 26.256176 9.3862664 17.675912 51.706351 -390.49425 0 72800 -390.49428 -390.49428 0.078151796 -1.1599037 0.90994239 0.48441669 -390.49428 0 72900 -390.49428 -390.49428 0.12904377 0.091685633 0.47755842 -0.18211275 -390.49428 0 73000 -390.49428 -390.49428 0.010656974 0.0093179428 0.0086923591 0.01396062 -390.49428 0 73100 -390.49428 -390.49428 0.00012883472 0.00015762576 9.2122883e-05 0.00013675551 -390.49428 0 73200 -390.49428 -390.49428 1.1890212e-08 2.7538621e-08 1.1974714e-08 -3.8427003e-09 -390.49428 0 73300 -390.49428 -390.49428 -1.1987944e-08 -2.2622946e-08 -3.0159101e-09 -1.0324975e-08 -390.49428 0 73381 -390.49428 -390.49428 4.100453e-09 1.0956307e-09 6.368026e-09 4.8377023e-09 -390.49428 0 Loop time of 0.778472 on 1 procs for 618 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.494253004 -390.494284578 -390.494284578 Force two-norm initial, final = 0.0674862 9.67148e-12 Force max component initial, final = 0.0614698 7.57085e-12 Final line search alpha, max atom move = 1 7.57085e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66651 | 0.66651 | 0.66651 | 0.0 | 85.62 Neigh | 0.028655 | 0.028655 | 0.028655 | 0.0 | 3.68 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.16 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.08 Other | | 0.06576 | | | 8.45 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 73381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73381 -390.48879 -390.48879 27.538999 10.636857 17.501513 54.478627 -390.48879 0 73400 -390.48882 -390.48882 8.6742637 2.9793315 3.3567583 19.686701 -390.48882 0 73500 -390.48882 -390.48882 0.83184397 2.1841999 0.6078056 -0.29647359 -390.48882 0 73600 -390.48882 -390.48882 0.51557121 1.3374207 0.60976358 -0.4004706 -390.48882 0 73700 -390.48882 -390.48882 0.50535739 -0.14484736 1.3023842 0.35853538 -390.48882 0 73800 -390.48882 -390.48882 -0.066998257 -0.077706169 -0.065094744 -0.058193857 -390.48882 0 73900 -390.48882 -390.48882 0.0051450201 0.0067924688 0.0022895499 0.0063530416 -390.48882 0 74000 -390.48882 -390.48882 0.00024508262 0.00060186771 0.000213205 -7.9824848e-05 -390.48882 0 74100 -390.48882 -390.48882 3.4834312e-06 9.3428889e-06 -4.1265219e-06 5.2339266e-06 -390.48882 0 74199 -390.48882 -390.48882 2.4304319e-08 8.6095125e-08 2.8198175e-08 -4.1380345e-08 -390.48882 0 Loop time of 0.909835 on 1 procs for 818 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488787951 -390.488824372 -390.488824372 Force two-norm initial, final = 0.0709118 1.21888e-10 Force max component initial, final = 0.0647682 1.02361e-10 Final line search alpha, max atom move = 1 1.02361e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79754 | 0.79754 | 0.79754 | 0.0 | 87.66 Neigh | 0.0089693 | 0.0089693 | 0.0089693 | 0.0 | 0.99 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 3.23 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.07287 | | | 8.01 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 74199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74199 -390.48339 -390.48339 28.618163 11.882752 17.071371 56.900366 -390.48339 0 74200 -390.48339 -390.48339 -12.916224 -22.873716 -19.904635 4.0296806 -390.48339 0 74300 -390.48343 -390.48343 -0.14804508 0.1787061 0.024779207 -0.64762055 -390.48343 0 74400 -390.48343 -390.48343 -0.020347446 -0.01922278 -0.046400791 0.0045812314 -390.48343 0 74500 -390.48343 -390.48343 -0.0078003884 -0.011913001 -0.010323987 -0.0011641775 -390.48343 0 74600 -390.48343 -390.48343 0.00033604945 0.00017267245 0.00012001965 0.00071545624 -390.48343 0 74695 -390.48343 -390.48343 -1.737865e-06 -2.0066567e-06 -2.0704328e-06 -1.1365056e-06 -390.48343 0 Loop time of 0.481424 on 1 procs for 496 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.483388209 -390.48342942 -390.48342942 Force two-norm initial, final = 0.0738801 3.69706e-09 Force max component initial, final = 0.0676504 2.46175e-09 Final line search alpha, max atom move = 1 2.46175e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41991 | 0.41991 | 0.41991 | 0.0 | 87.22 Neigh | 0.0077615 | 0.0077615 | 0.0077615 | 0.0 | 1.61 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 2.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.11 Other | | 0.04031 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 74695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74695 -390.47811 -390.47811 29.526751 13.065486 16.540074 58.974692 -390.47811 0 74700 -390.47814 -390.47814 25.239399 -5.9374157 1.2736615 80.381952 -390.47814 0 74800 -390.47816 -390.47816 -0.67937223 -0.25923563 -1.4621792 -0.31670181 -390.47816 0 74900 -390.47816 -390.47816 0.011030883 0.014557875 0.0094265174 0.0091082557 -390.47816 0 75000 -390.47816 -390.47816 0.00021463972 1.1181321e-05 0.00066295052 -3.0212673e-05 -390.47816 0 75100 -390.47816 -390.47816 -4.3152748e-05 0.00014292033 -0.00051733356 0.00024495499 -390.47816 0 75200 -390.47816 -390.47816 3.1705855e-09 -3.640596e-07 -3.2948765e-07 7.0305901e-07 -390.47816 0 75300 -390.47816 -390.47816 -6.3468287e-10 4.8128927e-09 -5.6683335e-10 -6.1501079e-09 -390.47816 0 75330 -390.47816 -390.47816 7.0073618e-09 1.2244284e-08 9.9969407e-09 -1.2191388e-09 -390.47816 0 Loop time of 0.743633 on 1 procs for 635 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.478114941 -390.478160827 -390.478160827 Force two-norm initial, final = 0.0764412 1.96491e-11 Force max component initial, final = 0.0701199 1.45589e-11 Final line search alpha, max atom move = 1 1.45589e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64844 | 0.64844 | 0.64844 | 0.0 | 87.20 Neigh | 0.0086873 | 0.0086873 | 0.0086873 | 0.0 | 1.17 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 4.12 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.05502 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 75330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75330 -390.47303 -390.47303 30.068858 14.065062 15.807955 60.333556 -390.47303 0 75400 -390.47308 -390.47308 0.87933717 1.8092891 1.3935087 -0.56478626 -390.47308 0 75500 -390.47308 -390.47308 0.26337241 0.038493862 0.51113015 0.24049322 -390.47308 0 75600 -390.47308 -390.47308 0.20594586 0.3012896 0.36856406 -0.052016076 -390.47308 0 75700 -390.47308 -390.47308 0.15847081 0.19106762 0.14557413 0.13877068 -390.47308 0 75800 -390.47308 -390.47308 0.0053484845 0.01908876 0.0027143408 -0.0057576472 -390.47308 0 75900 -390.47308 -390.47308 0.00020362264 0.00029245668 -0.000297075 0.00061548623 -390.47308 0 76000 -390.47308 -390.47308 -0.00017097573 -0.0001525162 -9.0536907e-06 -0.00035135731 -390.47308 0 76100 -390.47308 -390.47308 7.2023863e-07 -1.203334e-06 3.0003436e-06 3.6370627e-07 -390.47308 0 76184 -390.47308 -390.47308 7.4433427e-10 -2.502568e-10 1.023306e-09 1.4599536e-09 -390.47308 0 Loop time of 1.1879 on 1 procs for 854 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.473028767 -390.473078585 -390.473078585 Force two-norm initial, final = 0.0781014 6.44281e-12 Force max component initial, final = 0.0717391 1.73592e-12 Final line search alpha, max atom move = 1 1.73592e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 86.50 Neigh | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 0.81 Comm | 0.022367 | 0.022367 | 0.022367 | 0.0 | 1.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.08 Other | | 0.1273 | | | 10.72 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 76184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76184 -390.46819 -390.46819 30.328234 14.821754 15.021983 61.140964 -390.46819 0 76200 -390.46823 -390.46823 -4.3768898 2.2697533 -8.0704578 -7.3299647 -390.46823 0 76300 -390.46824 -390.46824 -0.0038567497 -9.8426815e-05 0.0013529639 -0.012824786 -390.46824 0 76400 -390.46824 -390.46824 -0.023831056 -0.020303716 -0.026328476 -0.024860977 -390.46824 0 76499 -390.46824 -390.46824 0.025678499 0.029867698 0.022815738 0.024352059 -390.46824 0 Loop time of 0.285101 on 1 procs for 315 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.468186082 -390.468238744 -390.468238744 Force two-norm initial, final = 0.0790619 5.49835e-05 Force max component initial, final = 0.072703 3.55174e-05 Final line search alpha, max atom move = 1 3.55174e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2449 | 0.2449 | 0.2449 | 0.0 | 85.90 Neigh | 0.0097532 | 0.0097532 | 0.0097532 | 0.0 | 3.42 Comm | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 2.72 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.10 Other | | 0.02235 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 76499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76499 -390.46364 -390.46364 30.156899 15.184435 14.214405 61.071856 -390.46364 0 76500 -390.46364 -390.46364 -14.396693 -23.024797 -24.111903 3.9466213 -390.46364 0 76600 -390.46369 -390.46369 -0.17061795 -0.16386767 -0.93630509 0.5883189 -390.46369 0 76700 -390.46369 -390.46369 -0.022948556 -0.027830424 -0.023938975 -0.017076268 -390.46369 0 76800 -390.46369 -390.46369 0.00026798766 0.0013303961 -0.00099854549 0.00047211235 -390.46369 0 76900 -390.46369 -390.46369 4.6367975e-08 -7.9860208e-08 -6.8911797e-08 2.8787593e-07 -390.46369 0 77000 -390.46369 -390.46369 -2.802976e-08 -3.4324044e-08 -5.9617784e-08 9.8525479e-09 -390.46369 0 77032 -390.46369 -390.46369 -3.9625043e-09 -8.6330562e-09 2.4265318e-09 -5.6809885e-09 -390.46369 0 Loop time of 0.620062 on 1 procs for 533 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.463636417 -390.463690124 -390.463690124 Force two-norm initial, final = 0.0789098 1.32391e-11 Force max component initial, final = 0.0726247 1.02666e-11 Final line search alpha, max atom move = 1 1.02666e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54039 | 0.54039 | 0.54039 | 0.0 | 87.15 Neigh | 0.024475 | 0.024475 | 0.024475 | 0.0 | 3.95 Comm | 0.012322 | 0.012322 | 0.012322 | 0.0 | 1.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.08 Other | | 0.04231 | | | 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 77032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77032 -390.45942 -390.45942 29.198142 14.845942 13.24206 59.506423 -390.45942 0 77100 -390.45947 -390.45947 0.71705072 -0.22374944 1.9660185 0.40888316 -390.45947 0 77197 -390.45947 -390.45947 0.047681438 0.007660976 0.020048828 0.11533451 -390.45947 0 Loop time of 0.143024 on 1 procs for 165 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 = -390.459418754 -390.459470761 -390.459470761 Force two-norm initial, final = 0.0767837 0.000146387 Force max component initial, final = 0.070767 0.000137158 Final line search alpha, max atom move = 1 0.000137158 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11834 | 0.11834 | 0.11834 | 0.0 | 82.74 Neigh | 0.0099995 | 0.0099995 | 0.0099995 | 0.0 | 6.99 Comm | 0.0040891 | 0.0040891 | 0.0040891 | 0.0 | 2.86 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.11 Other | | 0.01041 | | | 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 77197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77197 -390.45556 -390.45556 27.625186 13.683378 12.349694 56.842485 -390.45556 0 77200 -390.45556 -390.45556 21.495219 20.768674 21.450283 22.266701 -390.45556 0 77300 -390.4556 -390.4556 -1.2848083 1.9842651 -4.4011076 -1.4375823 -390.4556 0 77400 -390.4556 -390.4556 -0.36546556 0.088905277 -0.24264729 -0.94265467 -390.4556 0 77500 -390.4556 -390.4556 -0.061016569 -0.048369143 -0.15217509 0.017494524 -390.4556 0 77600 -390.4556 -390.4556 0.020438111 0.018651435 0.024788791 0.017874106 -390.4556 0 77700 -390.4556 -390.4556 0.00031331304 -0.0020202065 0.0030410305 -8.0884883e-05 -390.4556 0 77800 -390.4556 -390.4556 0.00037080871 0.00029353652 0.00062820224 0.00019068736 -390.4556 0 77900 -390.4556 -390.4556 1.2357326e-05 -5.2509581e-06 3.0496435e-05 1.1826501e-05 -390.4556 0 78000 -390.4556 -390.4556 -3.4678869e-08 -5.6471747e-08 4.6286984e-09 -5.2193557e-08 -390.4556 0 78089 -390.4556 -390.4556 -5.05687e-10 9.754162e-10 8.3296346e-10 -3.3254406e-09 -390.4556 0 Loop time of 1.10363 on 1 procs for 892 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.455557068 -390.455604315 -390.455604315 Force two-norm initial, final = 0.0731512 4.41351e-12 Force max component initial, final = 0.0676026 3.95489e-12 Final line search alpha, max atom move = 1 3.95489e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96953 | 0.96953 | 0.96953 | 0.0 | 87.85 Neigh | 0.019965 | 0.019965 | 0.019965 | 0.0 | 1.81 Comm | 0.031445 | 0.031445 | 0.031445 | 0.0 | 2.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.07 Other | | 0.08172 | | | 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 78089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78089 -390.45206 -390.45206 24.974226 11.235542 11.43362 52.253516 -390.45206 0 78100 -390.45209 -390.45209 -4.7330051 -5.8989924 -3.6672973 -4.6327256 -390.45209 0 78200 -390.4521 -390.4521 -0.16436466 -0.56281482 -0.30022155 0.36994239 -390.4521 0 78300 -390.4521 -390.4521 -0.38949659 -0.29911895 -0.39527226 -0.47409857 -390.4521 0 78400 -390.4521 -390.4521 -0.011493264 0.016547077 0.012401267 -0.063428134 -390.4521 0 78500 -390.4521 -390.4521 0.029581632 0.013096515 0.045534729 0.030113652 -390.4521 0 78600 -390.4521 -390.4521 0.00018148427 0.00065890332 0.0075234944 -0.0076379449 -390.4521 0 78625 -390.4521 -390.4521 -0.00032671834 0.0020189754 -0.0055426066 0.0025434762 -390.4521 0 Loop time of 1.00548 on 1 procs for 536 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.452057584 -390.452097403 -390.452097403 Force two-norm initial, final = 0.0669419 1.26771e-05 Force max component initial, final = 0.0621482 6.5926e-06 Final line search alpha, max atom move = 1 6.5926e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89889 | 0.89889 | 0.89889 | 0.0 | 89.40 Neigh | 0.031322 | 0.031322 | 0.031322 | 0.0 | 3.12 Comm | 0.014801 | 0.014801 | 0.014801 | 0.0 | 1.47 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.05974 | | | 5.94 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 78625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78625 -390.44891 -390.44891 21.158541 7.404265 10.462557 45.608801 -390.44891 0 78700 -390.44894 -390.44894 0.51419813 0.96236997 -0.05412736 0.63435177 -390.44894 0 78800 -390.44894 -390.44894 0.31944194 0.63659438 0.088833826 0.2328976 -390.44894 0 78900 -390.44894 -390.44894 0.10491299 0.069100029 0.30611948 -0.060480553 -390.44894 0 79000 -390.44894 -390.44894 0.10782101 0.1563513 0.074017873 0.093093848 -390.44894 0 79100 -390.44894 -390.44894 0.009935695 0.03141242 0.006860192 -0.0084655268 -390.44894 0 79200 -390.44894 -390.44894 0.001037084 0.00098270279 0.0011801068 0.00094844231 -390.44894 0 79300 -390.44894 -390.44894 0.0004526411 0.00020677248 0.00051140405 0.00063974676 -390.44894 0 79400 -390.44894 -390.44894 1.207826e-06 1.2520032e-06 1.2008734e-06 1.1706013e-06 -390.44894 0 79495 -390.44894 -390.44894 3.2370349e-09 1.4309786e-09 1.2828502e-09 6.997276e-09 -390.44894 0 Loop time of 1.0268 on 1 procs for 870 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.448908587 -390.448938135 -390.448938135 Force two-norm initial, final = 0.0580328 9.45746e-12 Force max component initial, final = 0.0542477 8.32257e-12 Final line search alpha, max atom move = 1 8.32257e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88705 | 0.88705 | 0.88705 | 0.0 | 86.39 Neigh | 0.008631 | 0.008631 | 0.008631 | 0.0 | 0.84 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 2.18 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.09 Other | | 0.1076 | | | 10.48 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 79495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79495 -390.44608 -390.44608 16.11432 1.8084823 9.5469363 36.987541 -390.44608 0 79500 -390.44609 -390.44609 6.1400103 -14.644535 -3.8168194 36.881385 -390.44609 0 79600 -390.4461 -390.4461 -0.00030720897 0.0097103845 0.011260999 -0.02189301 -390.4461 0 79700 -390.4461 -390.4461 0.024992015 0.0020485646 0.075918699 -0.0029912178 -390.4461 0 79800 -390.4461 -390.4461 0.00087429817 0.00069859798 0.0018783369 4.5959665e-05 -390.4461 0 79900 -390.4461 -390.4461 0.000539635 0.00049655572 0.00052149578 0.00060085349 -390.4461 0 80000 -390.4461 -390.4461 -5.1924923e-09 2.7439964e-08 -1.6425656e-08 -2.6591785e-08 -390.4461 0 80100 -390.4461 -390.4461 3.2489367e-10 1.6793137e-12 4.7146241e-10 5.0153929e-10 -390.4461 0 80102 -390.4461 -390.4461 1.1916749e-09 1.2664711e-08 -3.6568267e-09 -5.4328597e-09 -390.4461 0 Loop time of 0.610133 on 1 procs for 607 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.446078166 -390.446096688 -390.446096688 Force two-norm initial, final = 0.0468236 1.70931e-11 Force max component initial, final = 0.0439952 1.50646e-11 Final line search alpha, max atom move = 1 1.50646e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53531 | 0.53531 | 0.53531 | 0.0 | 87.74 Neigh | 0.0059998 | 0.0059998 | 0.0059998 | 0.0 | 0.98 Comm | 0.016008 | 0.016008 | 0.016008 | 0.0 | 2.62 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.05197 | | | 8.52 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: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 80102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80102 -390.44352 -390.44352 9.8043211 -5.6108346 8.6410677 26.38273 -390.44352 0 80200 -390.44353 -390.44353 -0.28714075 -0.25760947 -0.43242886 -0.17138392 -390.44353 0 80300 -390.44353 -390.44353 0.0010909861 0.0021443898 -0.00044715541 0.0015757239 -390.44353 0 80400 -390.44353 -390.44353 5.1206958e-07 6.8824195e-06 6.8332483e-06 -1.2179459e-05 -390.44353 0 80500 -390.44353 -390.44353 3.8088993e-08 -8.2608627e-07 1.8102544e-06 -8.6990112e-07 -390.44353 0 80600 -390.44353 -390.44353 4.324835e-09 -6.5483528e-09 7.0248537e-09 1.2498004e-08 -390.44353 0 80612 -390.44353 -390.44353 -5.2601203e-09 9.4578646e-09 5.2356394e-09 -3.0473865e-08 -390.44353 0 Loop time of 0.834397 on 1 procs for 510 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.443519178 -390.443527975 -390.443527975 Force two-norm initial, final = 0.0345536 3.90866e-11 Force max component initial, final = 0.0313821 3.62481e-11 Final line search alpha, max atom move = 1 3.62481e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69869 | 0.69869 | 0.69869 | 0.0 | 83.74 Neigh | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.22 Comm | 0.045785 | 0.045785 | 0.045785 | 0.0 | 5.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.06 Other | | 0.08745 | | | 10.48 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 80612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80612 -390.44118 -390.44118 3.33483 -13.469302 7.7894248 15.684367 -390.44118 0 80700 -390.44118 -390.44118 0.13279396 0.33867679 0.368321 -0.30861592 -390.44118 0 80800 -390.44118 -390.44118 0.095923968 0.34435166 0.20296063 -0.25954038 -390.44118 0 80900 -390.44118 -390.44118 0.076866606 0.069233814 0.031587199 0.1297788 -390.44118 0 81000 -390.44118 -390.44118 -0.00019668282 0.0010890879 -0.00048779794 -0.0011913384 -390.44118 0 81100 -390.44118 -390.44118 9.3812206e-05 0.00011488323 -7.6787222e-05 0.00024334061 -390.44118 0 81200 -390.44118 -390.44118 -4.3618525e-05 -2.2996358e-05 -5.1719088e-05 -5.614013e-05 -390.44118 0 81300 -390.44118 -390.44118 1.2877468e-05 1.1694713e-05 1.897653e-05 7.961161e-06 -390.44118 0 81355 -390.44118 -390.44118 1.7552782e-08 -8.2692614e-08 4.3525693e-08 9.1825268e-08 -390.44118 0 Loop time of 0.913511 on 1 procs for 743 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.441178384 -390.441181382 -390.441181382 Force two-norm initial, final = 0.026633 1.3873e-09 Force max component initial, final = 0.0186568 4.32584e-10 Final line search alpha, max atom move = 1 4.32584e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79702 | 0.79702 | 0.79702 | 0.0 | 87.25 Neigh | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 3.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.07981 | | | 8.74 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: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81355 -390.43902 -390.43902 -2.2941046 -20.280129 6.9095169 6.4882979 -390.43902 0 81400 -390.43902 -390.43902 -0.054383364 -0.73430779 0.57774228 -0.0065845802 -390.43902 0 81500 -390.43902 -390.43902 -0.0012968506 -0.0028615262 -0.00049804168 -0.00053098381 -390.43902 0 81600 -390.43902 -390.43902 0.0011190333 0.0010706095 0.0010911986 0.0011952918 -390.43902 0 81700 -390.43902 -390.43902 1.3243117e-05 1.4978356e-05 1.12334e-05 1.3517595e-05 -390.43902 0 81800 -390.43902 -390.43902 1.6365811e-09 3.2911123e-09 6.4150485e-09 -4.7964175e-09 -390.43902 0 81881 -390.43902 -390.43902 1.3595819e-09 1.8078607e-10 -1.4365801e-08 1.8263761e-08 -390.43902 0 Loop time of 0.659918 on 1 procs for 526 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.439018276 -390.439019278 -390.439019278 Force two-norm initial, final = 0.0267098 2.79528e-11 Force max component initial, final = 0.0241237 2.17249e-11 Final line search alpha, max atom move = 1 2.17249e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60064 | 0.60064 | 0.60064 | 0.0 | 91.02 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.11 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 2.03 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.04449 | | | 6.74 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 81881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81881 -390.43702 -390.43702 -7.1213687 -26.129092 6.0008976 -1.2359121 -390.43702 0 81900 -390.43702 -390.43702 0.38967607 1.6734429 -0.055825258 -0.44858941 -390.43702 0 82000 -390.43702 -390.43702 0.0025151907 -0.0077110201 -0.0032004092 0.018457001 -390.43702 0 82100 -390.43702 -390.43702 0.00033931087 -0.0020375377 0.0013824179 0.0016730524 -390.43702 0 82200 -390.43702 -390.43702 0.00010167808 -0.00028003992 0.00074269611 -0.00015762194 -390.43702 0 82300 -390.43702 -390.43702 -2.6325115e-07 -9.6227907e-08 -1.0010822e-06 3.0755666e-07 -390.43702 0 82359 -390.43702 -390.43702 -5.3400283e-09 -3.4569705e-09 -6.4994034e-09 -6.0637111e-09 -390.43702 0 Loop time of 0.452149 on 1 procs for 478 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 = -390.437016423 -390.437017648 -390.437017648 Force two-norm initial, final = 0.0320241 1.26819e-11 Force max component initial, final = 0.0310811 7.73093e-12 Final line search alpha, max atom move = 1 7.73093e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40133 | 0.40133 | 0.40133 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 2.60 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.10 Other | | 0.03851 | | | 8.52 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82359 -390.43516 -390.43516 -11.1422 -30.949651 5.155455 -7.6324037 -390.43516 0 82400 -390.43516 -390.43516 -0.030677043 -0.073272966 -0.091065468 0.072307305 -390.43516 0 82500 -390.43516 -390.43516 -0.015875231 -0.060103514 -0.083228518 0.095706338 -390.43516 0 82600 -390.43516 -390.43516 -0.017085629 -0.041855774 -0.0034606596 -0.0059404544 -390.43516 0 82700 -390.43516 -390.43516 -0.10568773 -0.072774856 -0.072394237 -0.1718941 -390.43516 0 82800 -390.43516 -390.43516 -0.0025687916 0.00017261697 -0.0045666513 -0.0033123405 -390.43516 0 82900 -390.43516 -390.43516 -1.3680055e-05 -3.5697025e-06 -1.7744252e-05 -1.9726211e-05 -390.43516 0 83000 -390.43516 -390.43516 -2.3747731e-07 -5.2498612e-07 8.1682658e-08 -2.6912848e-07 -390.43516 0 83100 -390.43516 -390.43516 1.9017444e-09 -7.1975118e-10 3.6168595e-09 2.8081249e-09 -390.43516 0 83112 -390.43516 -390.43516 2.2580483e-09 4.9918876e-10 3.3648745e-09 2.9100817e-09 -390.43516 0 Loop time of 0.907488 on 1 procs for 753 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.435158872 -390.435161471 -390.435161471 Force two-norm initial, final = 0.0386386 6.26518e-12 Force max component initial, final = 0.0368148 4.00238e-12 Final line search alpha, max atom move = 1 4.00238e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80318 | 0.80318 | 0.80318 | 0.0 | 88.51 Neigh | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.10 Comm | 0.035405 | 0.035405 | 0.035405 | 0.0 | 3.90 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.08 Other | | 0.06701 | | | 7.38 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 83112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83112 -390.43344 -390.43344 -14.449386 -34.844282 4.3255071 -12.829383 -390.43344 0 83200 -390.43344 -390.43344 0.11072443 -0.043281008 0.13799375 0.23746056 -390.43344 0 83300 -390.43344 -390.43344 0.047196805 0.1267066 0.01239465 0.0024891676 -390.43344 0 83400 -390.43344 -390.43344 0.027244981 0.071121092 0.0044294085 0.0061844407 -390.43344 0 83500 -390.43344 -390.43344 -8.5874053e-05 0.0011317224 0.00017549506 -0.0015648396 -390.43344 0 83600 -390.43344 -390.43344 2.9650332e-06 -3.185899e-05 8.0270153e-05 -3.9516063e-05 -390.43344 0 83700 -390.43344 -390.43344 5.7235048e-08 1.9407172e-08 1.002064e-07 5.209157e-08 -390.43344 0 83727 -390.43344 -390.43344 -1.394057e-07 -1.1883948e-07 -1.3795385e-07 -1.6142377e-07 -390.43344 0 Loop time of 0.702335 on 1 procs for 615 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.433436944 -390.433441413 -390.433441413 Force two-norm initial, final = 0.0448358 3.05031e-10 Force max component initial, final = 0.0414468 1.92008e-10 Final line search alpha, max atom move = 1 1.92008e-10 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62965 | 0.62965 | 0.62965 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016563 | 0.016563 | 0.016563 | 0.0 | 2.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.10 Other | | 0.05533 | | | 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83727 -390.43185 -390.43185 -17.038944 -37.784627 3.5995435 -16.93175 -390.43185 0 83800 -390.43185 -390.43185 0.21315497 0.088380164 0.22425548 0.32682927 -390.43185 0 83900 -390.43185 -390.43185 0.12783826 0.019203617 0.094937789 0.26937337 -390.43185 0 84000 -390.43185 -390.43185 0.1272752 -0.039684164 0.28149126 0.14001851 -390.43185 0 84100 -390.43185 -390.43185 -0.014040478 0.0011923554 -0.030075277 -0.013238514 -390.43185 0 84165 -390.43185 -390.43185 0.0041444718 0.0063941314 -0.0078638389 0.013903123 -390.43185 0 Loop time of 0.437235 on 1 procs for 438 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.431845425 -390.431851768 -390.431851768 Force two-norm initial, final = 0.0499306 3.37669e-05 Force max component initial, final = 0.0449434 1.65369e-05 Final line search alpha, max atom move = 1 1.65369e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38892 | 0.38892 | 0.38892 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01102 | 0.01102 | 0.01102 | 0.0 | 2.52 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.03678 | | | 8.41 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: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84165 -390.43038 -390.43038 -19.033781 -39.875626 2.8643398 -20.090058 -390.43038 0 84200 -390.43039 -390.43039 0.027551061 0.029185351 -0.1910445 0.24451233 -390.43039 0 84300 -390.43039 -390.43039 -0.066658429 -0.051296347 -0.05420305 -0.094475891 -390.43039 0 84400 -390.43039 -390.43039 -0.058600141 -0.058850654 -0.056699438 -0.060250331 -390.43039 0 84500 -390.43039 -390.43039 -0.070511199 -0.2331065 0.0097437084 0.011829192 -390.43039 0 84600 -390.43039 -390.43039 0.00045080814 0.00045241582 0.00051739589 0.00038261273 -390.43039 0 84700 -390.43039 -390.43039 6.5582742e-07 1.1742257e-06 1.2356447e-06 -4.4238812e-07 -390.43039 0 84800 -390.43039 -390.43039 3.3130255e-08 5.7733433e-08 -1.3419408e-08 5.5076739e-08 -390.43039 0 84900 -390.43039 -390.43039 -1.7223634e-08 -1.9306231e-08 -2.5178056e-08 -7.1866143e-09 -390.43039 0 84978 -390.43039 -390.43039 -1.024153e-09 2.1760572e-09 -1.9864283e-09 -3.2620878e-09 -390.43039 0 Loop time of 0.97496 on 1 procs for 813 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.430380854 -390.430388892 -390.430388892 Force two-norm initial, final = 0.0538163 6.1265e-12 Force max component initial, final = 0.0474293 3.87995e-12 Final line search alpha, max atom move = 1 3.87995e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88813 | 0.88813 | 0.88813 | 0.0 | 91.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020172 | 0.020172 | 0.020172 | 0.0 | 2.07 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.09 Other | | 0.06565 | | | 6.73 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84978 -390.42904 -390.42904 -20.433288 -41.150414 2.2229973 -22.372448 -390.42904 0 85000 -390.42905 -390.42905 0.34703112 0.96065099 1.4741711 -1.3937288 -390.42905 0 85100 -390.42905 -390.42905 -0.84149476 -1.2763683 0.081829172 -1.3299451 -390.42905 0 85200 -390.42905 -390.42905 -0.15299821 -0.23611522 -0.18171863 -0.041160763 -390.42905 0 85300 -390.42905 -390.42905 -0.1268551 -0.087972854 -0.28048337 -0.012109077 -390.42905 0 85350 -390.42905 -390.42905 -0.017193676 -0.032784062 0.04115695 -0.059953917 -390.42905 0 Loop time of 0.330254 on 1 procs for 372 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.429040832 -390.429050082 -390.429050082 Force two-norm initial, final = 0.0564461 0.000120803 Force max component initial, final = 0.0489442 7.13076e-05 Final line search alpha, max atom move = 1 7.13076e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29204 | 0.29204 | 0.29204 | 0.0 | 88.43 Neigh | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.41 Comm | 0.0086794 | 0.0086794 | 0.0086794 | 0.0 | 2.63 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.11 Other | | 0.02775 | | | 8.40 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 85350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85350 -390.42782 -390.42782 -21.350014 -41.694388 1.6694965 -24.025149 -390.42782 0 85400 -390.42783 -390.42783 1.1648658 1.314486 0.16146531 2.0186462 -390.42783 0 85500 -390.42783 -390.42783 0.0044377809 0.0043834075 0.0031148512 0.0058150841 -390.42783 0 85600 -390.42783 -390.42783 2.6257429e-05 0.00061647774 -0.00042116729 -0.00011653816 -390.42783 0 85700 -390.42783 -390.42783 5.2160097e-07 -5.1142224e-07 -5.7969867e-07 2.6559238e-06 -390.42783 0 85800 -390.42783 -390.42783 -3.1998843e-09 -3.329957e-09 -2.6448008e-09 -3.624895e-09 -390.42783 0 85859 -390.42783 -390.42783 2.5420316e-09 3.4662222e-09 5.3816004e-10 3.6217124e-09 -390.42783 0 Loop time of 0.624632 on 1 procs for 509 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427822883 -390.427832992 -390.427832992 Force two-norm initial, final = 0.0579941 7.02217e-12 Force max component initial, final = 0.0495898 4.30744e-12 Final line search alpha, max atom move = 1 4.30744e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56586 | 0.56586 | 0.56586 | 0.0 | 90.59 Neigh | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.11 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 1.99 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.08 Other | | 0.04508 | | | 7.22 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 85859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85859 -390.42672 -390.42672 -21.586042 -41.375796 1.201143 -24.583472 -390.42672 0 85900 -390.42673 -390.42673 1.8684827 0.6239868 3.890009 1.0914525 -390.42673 0 86000 -390.42673 -390.42673 0.1840275 0.10324377 0.069524316 0.37931443 -390.42673 0 86100 -390.42673 -390.42673 0.082098755 0.16046118 0.13304437 -0.047209279 -390.42673 0 86200 -390.42673 -390.42673 0.10707586 -0.026946961 0.18207745 0.16609709 -390.42673 0 86300 -390.42673 -390.42673 0.0013397448 0.0011955643 0.0012191417 0.0016045284 -390.42673 0 86400 -390.42673 -390.42673 7.683933e-05 3.719106e-05 5.9263659e-05 0.00013406327 -390.42673 0 86500 -390.42673 -390.42673 1.0114093e-06 -1.2416874e-06 -3.3484347e-07 4.6107588e-06 -390.42673 0 86600 -390.42673 -390.42673 2.1324333e-08 -1.0394463e-07 2.8376211e-08 1.3954142e-07 -390.42673 0 86700 -390.42673 -390.42673 9.461969e-08 1.0605228e-07 7.6623084e-08 1.0118371e-07 -390.42673 0 86766 -390.42673 -390.42673 1.0966577e-08 1.4727523e-08 1.5662708e-08 2.5094994e-09 -390.42673 0 Loop time of 0.836521 on 1 procs for 907 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426724654 -390.426735 -390.426735 Force two-norm initial, final = 0.0580113 2.59979e-11 Force max component initial, final = 0.0492094 1.8627e-11 Final line search alpha, max atom move = 1 1.8627e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73428 | 0.73428 | 0.73428 | 0.0 | 87.78 Neigh | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Comm | 0.02113 | 0.02113 | 0.02113 | 0.0 | 2.53 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.0794 | | | 9.49 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 86766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86766 -390.42574 -390.42574 -21.456748 -40.392224 0.75154207 -24.729562 -390.42574 0 86800 -390.42575 -390.42575 -0.17977294 -0.803887 -0.67124444 0.93581261 -390.42575 0 86900 -390.42575 -390.42575 0.35240679 -0.23357335 -0.030631284 1.321425 -390.42575 0 87000 -390.42575 -390.42575 0.080109745 -0.051163593 0.24846826 0.043024569 -390.42575 0 87100 -390.42575 -390.42575 0.06867546 0.1101385 0.081429725 0.014458155 -390.42575 0 87200 -390.42575 -390.42575 -0.0011698989 -0.0015006446 -0.00067312522 -0.0013359267 -390.42575 0 87300 -390.42575 -390.42575 -0.00032045813 0.00063627317 -0.001214248 -0.00038339955 -390.42575 0 87400 -390.42575 -390.42575 -4.7680735e-05 -0.0001084788 7.6987057e-06 -4.2262116e-05 -390.42575 0 87441 -390.42575 -390.42575 7.1019113e-06 9.6658668e-06 5.2671341e-06 6.3727329e-06 -390.42575 0 Loop time of 0.73491 on 1 procs for 675 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425742829 -390.425753041 -390.425753041 Force two-norm initial, final = 0.0570976 1.62517e-08 Force max component initial, final = 0.0480381 1.14957e-08 Final line search alpha, max atom move = 1 1.14957e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67001 | 0.67001 | 0.67001 | 0.0 | 91.17 Neigh | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.18 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 2.05 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.08 Other | | 0.04775 | | | 6.50 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 87441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87441 -390.42487 -390.42487 -20.883712 -38.743609 0.36617277 -24.273699 -390.42487 0 87500 -390.42488 -390.42488 0.25084955 -0.0018669279 0.3841783 0.37023728 -390.42488 0 87600 -390.42488 -390.42488 0.10114069 0.073916138 0.1502903 0.079215622 -390.42488 0 87700 -390.42488 -390.42488 0.15442361 0.035297599 0.25683696 0.17113628 -390.42488 0 87800 -390.42488 -390.42488 0.06303482 0.10221262 0.073201139 0.013690702 -390.42488 0 87900 -390.42488 -390.42488 -0.019603761 -0.066296452 -0.0079930037 0.015478171 -390.42488 0 88000 -390.42488 -390.42488 -0.0086489422 -0.0086100838 -0.014776704 -0.0025600382 -390.42488 0 88070 -390.42488 -390.42488 -0.010819808 -0.024952056 -0.0010390616 -0.0064683045 -390.42488 0 Loop time of 0.649023 on 1 procs for 629 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.424873884 -390.42488349 -390.42488349 Force two-norm initial, final = 0.0551301 3.16258e-05 Force max component initial, final = 0.0460761 2.96749e-05 Final line search alpha, max atom move = 1 2.96749e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57034 | 0.57034 | 0.57034 | 0.0 | 87.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.29 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.06311 | | | 9.72 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88070 -390.42411 -390.42411 -19.924558 -36.506191 0.061084209 -23.328566 -390.42411 0 88100 -390.42412 -390.42412 -0.45938085 -0.47654218 -0.24397297 -0.65762739 -390.42412 0 88200 -390.42412 -390.42412 0.054155683 0.0041068021 0.054030251 0.10433 -390.42412 0 88300 -390.42412 -390.42412 0.0097576219 0.010882206 0.020885164 -0.0024945046 -390.42412 0 88400 -390.42412 -390.42412 0.0070839584 0.0086901737 0.0079938861 0.0045678154 -390.42412 0 88500 -390.42412 -390.42412 0.00026426354 0.00018905381 0.00020722172 0.00039651509 -390.42412 0 88600 -390.42412 -390.42412 1.6835207e-05 1.8249519e-05 1.4963007e-05 1.7293095e-05 -390.42412 0 88700 -390.42412 -390.42412 6.213012e-08 6.9861634e-08 -4.6504908e-09 1.2117922e-07 -390.42412 0 88714 -390.42412 -390.42412 2.5462515e-09 5.7771109e-09 8.2261486e-10 1.0390286e-09 -390.42412 0 Loop time of 0.616305 on 1 procs for 644 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42411355 -390.424122214 -390.424122214 Force two-norm initial, final = 0.0522511 1.13648e-11 Force max component initial, final = 0.043414 6.87038e-12 Final line search alpha, max atom move = 1 6.87038e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54976 | 0.54976 | 0.54976 | 0.0 | 89.20 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.12 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 2.49 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.10 Other | | 0.04972 | | | 8.07 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 88714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88714 -390.42346 -390.42346 -18.506751 -33.659862 -0.1230467 -21.737346 -390.42346 0 88800 -390.42346 -390.42346 -0.55296607 -0.42026809 -0.64827626 -0.59035386 -390.42346 0 88900 -390.42346 -390.42346 -0.056006862 -0.11329175 0.040430548 -0.09515939 -390.42346 0 89000 -390.42346 -390.42346 0.053811976 0.067727239 0.047846504 0.045862186 -390.42346 0 89100 -390.42346 -390.42346 0.00016212463 3.9244054e-05 0.0013156738 -0.00086854396 -390.42346 0 89200 -390.42346 -390.42346 -6.3710757e-06 -1.7032115e-06 7.634713e-06 -2.5044729e-05 -390.42346 0 89300 -390.42346 -390.42346 -2.9850668e-06 2.3887701e-06 -5.8291893e-06 -5.5147813e-06 -390.42346 0 89321 -390.42346 -390.42346 -5.5617131e-09 2.9420262e-08 2.2245685e-07 -2.6856225e-07 -390.42346 0 Loop time of 0.583426 on 1 procs for 607 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.423457236 -390.423464667 -390.423464667 Force two-norm initial, final = 0.0483328 5.7623e-10 Force max component initial, final = 0.040028 3.19367e-10 Final line search alpha, max atom move = 1 3.19367e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52298 | 0.52298 | 0.52298 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 2.45 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.10 Other | | 0.04549 | | | 7.80 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89321 -390.4229 -390.4229 -16.815854 -30.311371 -0.29458179 -19.841611 -390.4229 0 89400 -390.42291 -390.42291 0.10119451 0.023227973 -0.0047011658 0.28505672 -390.42291 0 89500 -390.42291 -390.42291 0.080549338 0.003057141 0.026918705 0.21167217 -390.42291 0 89600 -390.42291 -390.42291 0.043649976 0.030880611 0.056807715 0.043261601 -390.42291 0 89700 -390.42291 -390.42291 0.0057066466 -0.026887229 0.008997342 0.035009827 -390.42291 0 89800 -390.42291 -390.42291 -0.0089440999 -0.01389362 -0.0078667372 -0.0050719423 -390.42291 0 89900 -390.42291 -390.42291 0.0010206886 0.0044377359 -0.00038516234 -0.00099050771 -390.42291 0 90000 -390.42291 -390.42291 -7.3707729e-05 0.0011540403 -0.00064149687 -0.00073366657 -390.42291 0 90100 -390.42291 -390.42291 2.1750072e-08 -3.0559848e-07 1.7271134e-07 1.9813736e-07 -390.42291 0 90200 -390.42291 -390.42291 7.2532257e-09 4.8934004e-09 2.4692887e-08 -7.8266099e-09 -390.42291 0 90300 -390.42291 -390.42291 4.1861768e-09 5.121158e-09 2.8948801e-09 4.5424924e-09 -390.42291 0 90313 -390.42291 -390.42291 8.9469137e-10 1.2256331e-09 -1.0054154e-09 2.4638564e-09 -390.42291 0 Loop time of 0.946705 on 1 procs for 992 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422899969 -390.42290607 -390.42290607 Force two-norm initial, final = 0.043711 4.21839e-12 Force max component initial, final = 0.0360451 2.92988e-12 Final line search alpha, max atom move = 1 2.92988e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84977 | 0.84977 | 0.84977 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 2.39 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.09 Other | | 0.0732 | | | 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90313 -390.42244 -390.42244 -14.785601 -26.500649 -0.34370522 -17.512447 -390.42244 0 90400 -390.42244 -390.42244 -0.071709776 0.33731037 -0.73428225 0.18184256 -390.42244 0 90500 -390.42244 -390.42244 0.15332948 0.079007919 0.10061511 0.28036541 -390.42244 0 90600 -390.42244 -390.42244 0.043603633 0.024857167 0.043423164 0.062530568 -390.42244 0 90700 -390.42244 -390.42244 0.0036547125 0.0044148055 0.0030627098 0.0034866222 -390.42244 0 90800 -390.42244 -390.42244 0.00025087309 0.0002362122 0.00015127401 0.00036513304 -390.42244 0 90900 -390.42244 -390.42244 7.6537301e-07 8.0513703e-06 -1.6796594e-05 1.1041343e-05 -390.42244 0 91000 -390.42244 -390.42244 7.0663312e-09 3.9424087e-08 -2.8537214e-08 1.031212e-08 -390.42244 0 91050 -390.42244 -390.42244 9.2880414e-11 -1.5400092e-09 3.2710793e-09 -1.4524289e-09 -390.42244 0 Loop time of 0.676617 on 1 procs for 737 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422436882 -390.4224416 -390.4224416 Force two-norm initial, final = 0.0383303 1.22458e-11 Force max component initial, final = 0.0315129 3.88961e-12 Final line search alpha, max atom move = 1 3.88961e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58889 | 0.58889 | 0.58889 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 2.59 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.11 Other | | 0.06933 | | | 10.25 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91050 -390.42206 -390.42206 -12.515576 -22.325783 -0.38213347 -14.838813 -390.42206 0 91100 -390.42207 -390.42207 -0.30211215 -0.47965216 -0.54375897 0.11707469 -390.42207 0 91200 -390.42207 -390.42207 0.31951216 0.14498276 0.23872546 0.57482828 -390.42207 0 91300 -390.42207 -390.42207 -0.14184526 -0.14174634 0.01385136 -0.29764081 -390.42207 0 91400 -390.42207 -390.42207 -0.01833895 0.067821457 -0.11408108 -0.0087572257 -390.42207 0 91500 -390.42207 -390.42207 -8.9476629e-05 8.1200495e-05 5.5588679e-05 -0.00040521906 -390.42207 0 91600 -390.42207 -390.42207 -3.3849712e-05 -3.8792019e-05 -6.3179806e-05 4.2268824e-07 -390.42207 0 91700 -390.42207 -390.42207 -4.4853022e-07 -3.1875449e-06 1.5580423e-07 1.68615e-06 -390.42207 0 91800 -390.42207 -390.42207 3.8234507e-08 3.8445522e-08 4.0081364e-08 3.6176635e-08 -390.42207 0 91900 -390.42207 -390.42207 3.2166697e-09 2.7054333e-09 2.5875173e-09 4.3570584e-09 -390.42207 0 91932 -390.42207 -390.42207 -6.6711525e-09 -2.1520593e-09 -4.7423948e-09 -1.3119003e-08 -390.42207 0 Loop time of 1.28753 on 1 procs for 882 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422063246 -390.422066647 -390.422066647 Force two-norm initial, final = 0.0323538 1.69331e-11 Force max component initial, final = 0.0265479 1.55998e-11 Final line search alpha, max atom move = 1 1.55998e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 90.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 1.60 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.09478 | | | 7.36 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91932 -390.42177 -390.42177 -10.060648 -17.812318 -0.38487956 -11.984746 -390.42177 0 92000 -390.42178 -390.42178 -0.0493728 0.0032358369 0.036621599 -0.18797584 -390.42178 0 92100 -390.42178 -390.42178 -0.012653249 -0.041263733 -0.0010006855 0.0043046712 -390.42178 0 92200 -390.42178 -390.42178 -0.015803907 -0.020713937 -0.0025064529 -0.024191331 -390.42178 0 92212 -390.42178 -390.42178 -0.01581972 -0.00347532 -0.012962577 -0.031021264 -390.42178 0 Loop time of 0.239676 on 1 procs for 280 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 = -390.421774907 -390.421777123 -390.421777123 Force two-norm initial, final = 0.0259206 4.09189e-05 Force max component initial, final = 0.0211805 3.68868e-05 Final line search alpha, max atom move = 1 3.68868e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21312 | 0.21312 | 0.21312 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062625 | 0.0062625 | 0.0062625 | 0.0 | 2.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.01994 | | | 8.32 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: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92212 -390.42157 -390.42157 -7.357369 -13.046884 -0.28613841 -8.7390846 -390.42157 0 92300 -390.42157 -390.42157 -0.089933045 -0.394287 -0.16183551 0.28632338 -390.42157 0 92400 -390.42157 -390.42157 0.018590765 -0.050145069 0.031011036 0.074906329 -390.42157 0 92500 -390.42157 -390.42157 0.019296999 0.0058976832 0.047328497 0.0046648168 -390.42157 0 92600 -390.42157 -390.42157 -0.0075428023 -0.0076947881 -0.0070153974 -0.0079182213 -390.42157 0 92700 -390.42157 -390.42157 6.8757183e-05 -2.9126241e-05 8.4666851e-05 0.00015073094 -390.42157 0 92800 -390.42157 -390.42157 2.9197208e-06 4.5239709e-06 3.3702261e-06 8.6496552e-07 -390.42157 0 92900 -390.42157 -390.42157 3.1184685e-08 4.0848269e-07 -1.8902337e-07 -1.2590527e-07 -390.42157 0 93000 -390.42157 -390.42157 -1.2571799e-08 4.6604711e-08 -2.3669869e-08 -6.0650239e-08 -390.42157 0 93052 -390.42157 -390.42157 -5.4214115e-09 -6.9547418e-09 -2.3051325e-09 -7.00436e-09 -390.42157 0 Loop time of 0.723285 on 1 procs for 840 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 = -390.421568213 -390.421569436 -390.421569436 Force two-norm initial, final = 0.0189668 1.38021e-11 Force max component initial, final = 0.0155137 8.32867e-12 Final line search alpha, max atom move = 1 8.32867e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64271 | 0.64271 | 0.64271 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 2.62 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.06069 | | | 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: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93052 -390.42144 -390.42144 -4.6302985 -8.1059648 -0.23195899 -5.5529716 -390.42144 0 93100 -390.42144 -390.42144 -0.072628359 0.022382999 -0.4141091 0.17384103 -390.42144 0 93200 -390.42144 -390.42144 0.010829259 0.0069927164 0.0093980184 0.016097042 -390.42144 0 93300 -390.42144 -390.42144 0.00028300358 0.00012551042 0.00033051632 0.00039298399 -390.42144 0 93400 -390.42144 -390.42144 1.1891813e-07 -2.7393961e-07 -6.299405e-08 6.9368805e-07 -390.42144 0 93500 -390.42144 -390.42144 -4.3640551e-10 -1.0801632e-08 7.3053393e-09 2.1870757e-09 -390.42144 0 93559 -390.42144 -390.42144 -3.2449219e-09 -2.3005053e-10 -2.3263491e-09 -7.1783659e-09 -390.42144 0 Loop time of 0.527608 on 1 procs for 507 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421440426 -390.421440979 -390.421440979 Force two-norm initial, final = 0.0118959 9.52637e-12 Force max component initial, final = 0.00963852 8.53551e-12 Final line search alpha, max atom move = 1 8.53551e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47912 | 0.47912 | 0.47912 | 0.0 | 90.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011464 | 0.011464 | 0.011464 | 0.0 | 2.17 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.03646 | | | 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: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93559 -390.42139 -390.42139 -1.7683281 -3.0421119 -0.11898232 -2.1438901 -390.42139 0 93600 -390.42139 -390.42139 0.081513122 0.076105683 0.09623368 0.072200003 -390.42139 0 93700 -390.42139 -390.42139 -0.0049888678 -0.0028787896 -0.0087334538 -0.0033543601 -390.42139 0 93800 -390.42139 -390.42139 0.0027116166 -0.0043618831 0.013603535 -0.0011068021 -390.42139 0 93900 -390.42139 -390.42139 -5.4508516e-05 -0.00033874051 0.00014229445 3.2920514e-05 -390.42139 0 94000 -390.42139 -390.42139 -1.2531836e-06 -1.2388442e-06 -1.2428503e-06 -1.2778562e-06 -390.42139 0 94100 -390.42139 -390.42139 -2.8110589e-08 -2.7381757e-08 -2.7457788e-08 -2.9492223e-08 -390.42139 0 94200 -390.42139 -390.42139 -7.9925469e-10 -1.1097441e-08 6.5293752e-09 2.1703018e-09 -390.42139 0 94300 -390.42139 -390.42139 9.149576e-10 1.1671059e-10 -1.5323691e-09 4.1605313e-09 -390.42139 0 94331 -390.42139 -390.42139 -1.7171391e-09 -1.381589e-09 -1.9255602e-09 -1.8442681e-09 -390.42139 0 Loop time of 0.779781 on 1 procs for 772 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421389839 -390.421390023 -390.421390023 Force two-norm initial, final = 0.0046118 3.6531e-12 Force max component initial, final = 0.00361725 2.28959e-12 Final line search alpha, max atom move = 1 2.28959e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70279 | 0.70279 | 0.70279 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 2.31 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.05815 | | | 7.46 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 94331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94331 -390.42142 -390.42142 1.1001812 2.0746771 0.0077834206 1.218083 -390.42142 0 94400 -390.42142 -390.42142 0.012408095 0.015244881 0.053752853 -0.031773447 -390.42142 0 94500 -390.42142 -390.42142 0.016682202 0.024796059 0.00095920618 0.02429134 -390.42142 0 94572 -390.42142 -390.42142 0.00015355232 0.00026430847 -2.1753633e-05 0.00021810213 -390.42142 0 Loop time of 0.228024 on 1 procs for 241 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 = -390.421415731 -390.421415899 -390.421415899 Force two-norm initial, final = 0.00313564 7.00213e-07 Force max component initial, final = 0.0024669 3.14277e-07 Final line search alpha, max atom move = 1 3.14277e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20168 | 0.20168 | 0.20168 | 0.0 | 88.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061493 | 0.0061493 | 0.0061493 | 0.0 | 2.70 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.10 Other | | 0.01992 | | | 8.74 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 94572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94572 -390.42152 -390.42152 3.9116787 7.1021001 0.064926088 4.56801 -390.42152 0 94600 -390.42152 -390.42152 0.090028241 -0.54616825 0.73107659 0.085176383 -390.42152 0 94664 -390.42152 -390.42152 0.02297874 0.0057732064 0.04310546 0.020057553 -390.42152 0 Loop time of 0.0721521 on 1 procs for 92 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421518543 -390.421519037 -390.421519037 Force two-norm initial, final = 0.0102748 5.81997e-05 Force max component initial, final = 0.0084448 5.12553e-05 Final line search alpha, max atom move = 1 5.12553e-05 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064362 | 0.064362 | 0.064362 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 2.62 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.12 Other | | 0.005801 | | | 8.04 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 94664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94664 -390.4217 -390.4217 6.6933023 12.041442 0.22448843 7.8139766 -390.4217 0 94700 -390.4217 -390.4217 -0.01760327 0.034547796 -0.15281847 0.065460863 -390.4217 0 94800 -390.4217 -390.4217 -0.1122702 -0.089146924 -0.14562712 -0.10203656 -390.4217 0 94900 -390.4217 -390.4217 0.0040754787 0.038343131 -0.0086883857 -0.017428309 -390.4217 0 95000 -390.4217 -390.4217 0.0024328003 0.0027859427 2.8907443e-06 0.0045095674 -390.4217 0 95100 -390.4217 -390.4217 2.0673741e-07 -6.8259851e-05 6.0226631e-05 8.653432e-06 -390.4217 0 95200 -390.4217 -390.4217 1.7603986e-07 6.6122027e-07 1.0016751e-07 -2.3326819e-07 -390.4217 0 95300 -390.4217 -390.4217 -2.1019088e-08 -9.9149287e-09 -5.6665515e-09 -4.7475782e-08 -390.4217 0 95316 -390.4217 -390.4217 -1.502619e-08 -1.1547257e-08 8.6454413e-10 -3.4395858e-08 -390.4217 0 Loop time of 0.573844 on 1 procs for 652 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421699794 -390.421700929 -390.421700929 Force two-norm initial, final = 0.0173854 4.43883e-11 Force max component initial, final = 0.014318 4.08991e-11 Final line search alpha, max atom move = 1 4.08991e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51185 | 0.51185 | 0.51185 | 0.0 | 89.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.57 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.04654 | | | 8.11 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 95316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95316 -390.42196 -390.42196 9.2723638 16.817764 0.21121022 10.788117 -390.42196 0 95400 -390.42196 -390.42196 0.10448715 0.088941522 0.20153185 0.022988079 -390.42196 0 95500 -390.42196 -390.42196 0.13576068 0.33839279 0.062767515 0.0061217499 -390.42196 0 95600 -390.42196 -390.42196 0.012679177 0.026963606 0.0040514344 0.007022491 -390.42196 0 95700 -390.42196 -390.42196 -0.0027223006 -0.0029928977 -0.0023950125 -0.0027789915 -390.42196 0 95800 -390.42196 -390.42196 -1.0304404e-05 -1.0537605e-05 -1.1220785e-05 -9.1548224e-06 -390.42196 0 95866 -390.42196 -390.42196 -2.5682733e-08 2.8341518e-07 3.8675932e-07 -7.472227e-07 -390.42196 0 Loop time of 0.502515 on 1 procs for 550 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421961927 -390.421963967 -390.421963967 Force two-norm initial, final = 0.0241593 1.09726e-09 Force max component initial, final = 0.0199975 8.88509e-10 Final line search alpha, max atom move = 1 8.88509e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44567 | 0.44567 | 0.44567 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 2.64 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04298 | | | 8.55 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 95866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95866 -390.42231 -390.42231 11.793405 21.309827 0.2765207 13.793868 -390.42231 0 95900 -390.42231 -390.42231 0.93399976 0.91460188 1.1917783 0.69561908 -390.42231 0 96000 -390.42231 -390.42231 0.0016200119 -0.0024867508 0.0019467279 0.0054000586 -390.42231 0 96100 -390.42231 -390.42231 -0.0021269638 -0.0014427366 -0.0020825976 -0.0028555571 -390.42231 0 96200 -390.42231 -390.42231 5.8605063e-05 0.00015881351 8.3402966e-05 -6.6401288e-05 -390.42231 0 96300 -390.42231 -390.42231 -4.5164151e-08 -7.4859428e-08 -1.1204526e-07 5.1412238e-08 -390.42231 0 96378 -390.42231 -390.42231 4.0086841e-10 -1.0085218e-09 -9.2423355e-10 3.1353606e-09 -390.42231 0 Loop time of 0.458512 on 1 procs for 512 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422308275 -390.422311501 -390.422311501 Force two-norm initial, final = 0.0306786 6.87085e-12 Force max component initial, final = 0.0253392 3.72825e-12 Final line search alpha, max atom move = 1 3.72825e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40651 | 0.40651 | 0.40651 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 2.64 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.03932 | | | 8.58 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 96378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96378 -390.42274 -390.42274 13.990323 25.482741 0.22089188 16.267335 -390.42274 0 96400 -390.42275 -390.42275 -0.31921259 -0.28295307 -0.34314783 -0.33153688 -390.42275 0 96500 -390.42275 -390.42275 -0.012717757 -0.0048618801 -0.016385215 -0.016906176 -390.42275 0 96600 -390.42275 -390.42275 -0.00092040492 -0.00072236889 -0.00089374796 -0.0011450979 -390.42275 0 96700 -390.42275 -390.42275 -7.8508245e-05 -6.4349191e-05 -9.3807502e-05 -7.7368042e-05 -390.42275 0 96800 -390.42275 -390.42275 -1.9293342e-09 9.8305448e-09 1.1677817e-08 -2.7296364e-08 -390.42275 0 96872 -390.42275 -390.42275 2.9453077e-09 1.1559343e-10 5.6221823e-09 3.0981474e-09 -390.42275 0 Loop time of 0.434457 on 1 procs for 494 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.422742988 -390.422747418 -390.422747418 Force two-norm initial, final = 0.0365166 1.13242e-11 Force max component initial, final = 0.0303016 6.6856e-12 Final line search alpha, max atom move = 1 6.6856e-12 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38565 | 0.38565 | 0.38565 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011367 | 0.011367 | 0.011367 | 0.0 | 2.62 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.10 Other | | 0.03689 | | | 8.49 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 96872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96872 -390.42327 -390.42327 16.039217 29.287195 0.1829003 18.647556 -390.42327 0 96900 -390.42328 -390.42328 0.23830923 0.22994765 0.21707069 0.26790936 -390.42328 0 97000 -390.42328 -390.42328 -0.0089201557 -0.019496226 0.077037929 -0.08430217 -390.42328 0 97100 -390.42328 -390.42328 0.00036292639 -0.029385243 0.033030409 -0.0025563864 -390.42328 0 97200 -390.42328 -390.42328 0.008630479 -0.0072166278 0.010934091 0.022173974 -390.42328 0 97300 -390.42328 -390.42328 0.0020777974 0.0015174465 0.0024043031 0.0023116427 -390.42328 0 97400 -390.42328 -390.42328 6.1160652e-06 5.363101e-06 1.0032455e-06 1.1981849e-05 -390.42328 0 97500 -390.42328 -390.42328 2.7356795e-06 2.3559181e-06 3.9400545e-06 1.9110661e-06 -390.42328 0 97545 -390.42328 -390.42328 1.3263047e-07 6.836631e-08 4.397411e-07 -1.10216e-07 -390.42328 0 Loop time of 0.596062 on 1 procs for 673 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 = -390.423270342 -390.423276135 -390.423276135 Force two-norm initial, final = 0.0419274 5.47645e-10 Force max component initial, final = 0.0348262 5.22929e-10 Final line search alpha, max atom move = 1 5.22929e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5291 | 0.5291 | 0.5291 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015649 | 0.015649 | 0.015649 | 0.0 | 2.63 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.10 Other | | 0.05054 | | | 8.48 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 97545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97545 -390.4239 -390.4239 17.74064 32.643525 0.050717039 20.527679 -390.4239 0 97600 -390.4239 -390.4239 -0.052596324 -0.19141882 0.55197894 -0.51834909 -390.4239 0 97700 -390.4239 -390.4239 0.092363047 0.15215571 -0.076078016 0.20101145 -390.4239 0 97799 -390.4239 -390.4239 -0.0015244981 -0.0024972009 -0.0012500028 -0.00082629055 -390.4239 0 Loop time of 0.230462 on 1 procs for 254 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 = -390.423895236 -390.423902312 -390.423902312 Force two-norm initial, final = 0.0465513 1.27793e-05 Force max component initial, final = 0.0388181 2.9695e-06 Final line search alpha, max atom move = 1 2.9695e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20383 | 0.20383 | 0.20383 | 0.0 | 88.44 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.30 Comm | 0.0060344 | 0.0060344 | 0.0060344 | 0.0 | 2.62 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.11 Other | | 0.01962 | | | 8.52 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 97799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97799 -390.42462 -390.42462 19.092717 35.459482 -0.14354849 21.962217 -390.42462 0 97800 -390.42462 -390.42462 -9.8393644 -0.22291373 -21.255113 -8.0400668 -390.42462 0 97900 -390.42463 -390.42463 -0.0031129576 -0.039945078 -0.042448008 0.073054214 -390.42463 0 98000 -390.42463 -390.42463 0.019017018 0.027245854 0.041157886 -0.011352686 -390.42463 0 98100 -390.42463 -390.42463 0.034117448 0.050638794 0.035244016 0.016469535 -390.42463 0 98200 -390.42463 -390.42463 3.9427352e-05 0.00012179385 -0.00035411596 0.00035060417 -390.42463 0 98300 -390.42463 -390.42463 4.727265e-05 4.4448633e-05 4.4950396e-05 5.2418921e-05 -390.42463 0 98400 -390.42463 -390.42463 1.1016462e-06 1.6975266e-06 5.3089139e-07 1.0765207e-06 -390.42463 0 98500 -390.42463 -390.42463 -1.4465695e-09 -2.9056273e-11 -4.4178521e-09 1.0719998e-10 -390.42463 0 98534 -390.42463 -390.42463 1.8762203e-09 -1.5298122e-10 8.0204006e-10 4.979602e-09 -390.42463 0 Loop time of 0.634687 on 1 procs for 735 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 = -390.424622367 -390.424630594 -390.424630594 Force two-norm initial, final = 0.0503372 6.08923e-12 Force max component initial, final = 0.0421676 5.92174e-12 Final line search alpha, max atom move = 1 5.92174e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56363 | 0.56363 | 0.56363 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.64 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.05349 | | | 8.43 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 98534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98534 -390.42546 -390.42546 20.042485 37.712589 -0.45649632 22.871363 -390.42546 0 98600 -390.42547 -390.42547 -0.69003706 0.35982964 -1.8100319 -0.61990892 -390.42547 0 98700 -390.42547 -390.42547 -0.010587456 -0.010597768 -0.0092680321 -0.011896569 -390.42547 0 98722 -390.42547 -390.42547 -0.0083205552 -0.005254449 -0.015026519 -0.0046806975 -390.42547 0 Loop time of 0.167168 on 1 procs for 188 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.425456371 -390.425465477 -390.425465477 Force two-norm initial, final = 0.053212 2.56873e-05 Force max component initial, final = 0.0448481 1.78706e-05 Final line search alpha, max atom move = 1 1.78706e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14828 | 0.14828 | 0.14828 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043719 | 0.0043719 | 0.0043719 | 0.0 | 2.62 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.11 Other | | 0.01429 | | | 8.55 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 98722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98722 -390.4264 -390.4264 20.647753 39.369942 -0.80343001 23.376748 -390.4264 0 98800 -390.42641 -390.42641 0.40493276 0.3731165 1.5072151 -0.66553332 -390.42641 0 98900 -390.42641 -390.42641 0.12872221 0.33117665 -0.11598422 0.1709742 -390.42641 0 99000 -390.42641 -390.42641 0.044950941 0.012684116 0.078247859 0.043920848 -390.42641 0 99100 -390.42641 -390.42641 -0.015265435 -0.021229565 -0.012647038 -0.011919701 -390.42641 0 99200 -390.42641 -390.42641 -0.010894979 -0.0084199133 -0.016086483 -0.008178542 -390.42641 0 99223 -390.42641 -390.42641 0.0084888723 0.0057380672 0.01352936 0.0061991894 -390.42641 0 Loop time of 0.457976 on 1 procs for 501 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.426401456 -390.426411095 -390.426411095 Force two-norm initial, final = 0.0552286 2.13956e-05 Force max component initial, final = 0.0468203 1.60905e-05 Final line search alpha, max atom move = 1 1.60905e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40694 | 0.40694 | 0.40694 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 2.60 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.10 Other | | 0.0386 | | | 8.43 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 99223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99223 -390.42746 -390.42746 20.766808 40.345865 -1.2073959 23.161956 -390.42746 0 99300 -390.42747 -390.42747 -0.88055102 -0.86003618 -1.3827195 -0.39889735 -390.42747 0 99400 -390.42747 -390.42747 -0.075269703 -0.10323905 0.088483801 -0.21105386 -390.42747 0 99500 -390.42747 -390.42747 -0.06341942 -0.13627199 -0.0043708428 -0.049615428 -390.42747 0 99600 -390.42747 -390.42747 -0.1001911 -0.061871801 0.041132371 -0.27983388 -390.42747 0 99700 -390.42747 -390.42747 -0.0168018 -0.020633383 -0.021534927 -0.0082370897 -390.42747 0 99800 -390.42747 -390.42747 -0.0059174671 -0.0014005105 -0.0040800929 -0.012271798 -390.42747 0 99900 -390.42747 -390.42747 -0.0025303915 -0.0031194026 0.0036254581 -0.00809723 -390.42747 0 100000 -390.42747 -390.42747 -1.1556731e-06 -3.7409116e-05 8.8307281e-06 2.5111368e-05 -390.42747 0 100100 -390.42747 -390.42747 -1.8063275e-08 1.3404358e-08 -1.0984348e-07 4.2249295e-08 -390.42747 0 100200 -390.42747 -390.42747 -4.3184523e-08 -4.763318e-08 -3.6928204e-08 -4.4992186e-08 -390.42747 0 100243 -390.42747 -390.42747 1.4894267e-09 -1.1466384e-09 1.1377103e-09 4.4772083e-09 -390.42747 0 Loop time of 0.904192 on 1 procs for 1020 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.427461396 -390.427471182 -390.427471182 Force two-norm initial, final = 0.0560974 7.10367e-12 Force max component initial, final = 0.0479823 5.32473e-12 Final line search alpha, max atom move = 1 5.32473e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80462 | 0.80462 | 0.80462 | 0.0 | 88.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023394 | 0.023394 | 0.023394 | 0.0 | 2.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07505 | | | 8.30 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 100243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100243 -390.42864 -390.42864 20.455611 40.637661 -1.685934 22.415106 -390.42864 0 100300 -390.42865 -390.42865 -0.17290126 -0.27327691 -0.11680802 -0.12861884 -390.42865 0 100400 -390.42865 -390.42865 -0.15637037 -0.24690026 -0.2655218 0.043310965 -390.42865 0 100500 -390.42865 -390.42865 -0.064469687 -0.1208416 -0.051391886 -0.021175572 -390.42865 0 100600 -390.42865 -390.42865 -0.00027553675 -0.00041097215 -0.00042251842 6.8803185e-06 -390.42865 0 100700 -390.42865 -390.42865 -7.6294991e-05 -0.00014028581 2.8705146e-05 -0.00011730431 -390.42865 0 100749 -390.42865 -390.42865 1.5414389e-07 2.3876532e-06 -3.2280375e-06 1.3028159e-06 -390.42865 0 Loop time of 0.443837 on 1 procs for 506 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 = -390.428639447 -390.428648959 -390.428648959 Force two-norm initial, final = 0.0559513 6.71665e-09 Force max component initial, final = 0.0483307 3.83935e-09 Final line search alpha, max atom move = 1 3.83935e-09 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39406 | 0.39406 | 0.39406 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011782 | 0.011782 | 0.011782 | 0.0 | 2.65 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.11 Other | | 0.03742 | | | 8.43 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 100749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100749 -390.42994 -390.42994 19.53861 40.133623 -2.3306716 20.812878 -390.42994 0 100800 -390.42995 -390.42995 -0.49310319 -0.35581009 -0.73111102 -0.39238848 -390.42995 0 100900 -390.42995 -390.42995 -0.029072923 -0.015159557 -0.0471046 -0.024954613 -390.42995 0 101000 -390.42995 -390.42995 -0.052630218 -0.050946465 -0.1064102 -0.00053398891 -390.42995 0 101100 -390.42995 -390.42995 -0.016028496 -0.0031798506 -0.011077015 -0.033828622 -390.42995 0 101200 -390.42995 -390.42995 -1.0202509e-05 -1.3313812e-05 -4.0828114e-06 -1.3210904e-05 -390.42995 0 101300 -390.42995 -390.42995 3.7720267e-07 1.0352221e-07 2.1057153e-06 -1.0776296e-06 -390.42995 0 101386 -390.42995 -390.42995 -1.0015033e-08 -1.0075979e-08 -1.2240481e-08 -7.7286382e-09 -390.42995 0 Loop time of 0.9362 on 1 procs for 637 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42993868 -390.429947341 -390.429947341 Force two-norm initial, final = 0.0544987 2.44874e-11 Force max component initial, final = 0.0477326 1.45589e-11 Final line search alpha, max atom move = 1 1.45589e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86935 | 0.86935 | 0.86935 | 0.0 | 92.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 1.65 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.05067 | | | 5.41 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 101386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101386 -390.43136 -390.43136 18.114697 38.860515 -2.993993 18.477569 -390.43136 0 101400 -390.43137 -390.43137 -0.34827856 0.92854821 -1.5408765 -0.43250738 -390.43137 0 101500 -390.43137 -390.43137 0.14187943 0.17556659 -0.033201029 0.28327274 -390.43137 0 101600 -390.43137 -390.43137 0.14203376 0.15690081 0.24258068 0.026619803 -390.43137 0 101700 -390.43137 -390.43137 0.062000845 0.025659372 0.069122418 0.091220744 -390.43137 0 101800 -390.43137 -390.43137 -0.0012665736 -0.010379633 -0.0036966045 0.010276517 -390.43137 0 101900 -390.43137 -390.43137 -0.00017672153 -0.00040961059 -0.00021642807 9.5874063e-05 -390.43137 0 102000 -390.43137 -390.43137 -1.9692527e-07 -5.925063e-07 -2.8343274e-07 2.8516324e-07 -390.43137 0 102100 -390.43137 -390.43137 9.6512937e-10 -1.6980363e-09 9.4106643e-09 -4.8172399e-09 -390.43137 0 102172 -390.43137 -390.43137 -3.2615642e-09 -1.7069731e-09 -5.1099581e-09 -2.9677614e-09 -390.43137 0 Loop time of 0.757807 on 1 procs for 786 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 = -390.431361762 -390.431369147 -390.431369147 Force two-norm initial, final = 0.0518764 8.24433e-12 Force max component initial, final = 0.0462197 6.07798e-12 Final line search alpha, max atom move = 1 6.07798e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6687 | 0.6687 | 0.6687 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020009 | 0.020009 | 0.020009 | 0.0 | 2.64 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06812 | | | 8.99 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 102172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102172 -390.43291 -390.43291 16.115225 36.803468 -3.6986983 15.240906 -390.43291 0 102200 -390.43292 -390.43292 -0.1217289 0.20823816 -0.30291665 -0.2705082 -390.43292 0 102300 -390.43292 -390.43292 -0.092692053 -0.044283263 -0.20257949 -0.031213408 -390.43292 0 102400 -390.43292 -390.43292 -0.053498066 -0.071093122 0.01491739 -0.10431847 -390.43292 0 102500 -390.43292 -390.43292 -0.010123941 -0.019783497 -0.013292976 0.0027046501 -390.43292 0 102600 -390.43292 -390.43292 5.687076e-07 0.0010951979 -0.0018955908 0.00080209904 -390.43292 0 102700 -390.43292 -390.43292 2.3376657e-05 2.1472235e-05 4.9552861e-06 4.3702451e-05 -390.43292 0 102781 -390.43292 -390.43292 -3.0484269e-07 -1.4902735e-07 -4.6912986e-08 -7.1858774e-07 -390.43292 0 Loop time of 0.675434 on 1 procs for 609 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.432911892 -390.432917664 -390.432917664 Force two-norm initial, final = 0.0480485 8.99101e-10 Force max component initial, final = 0.0437742 8.54708e-10 Final line search alpha, max atom move = 1 8.54708e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60636 | 0.60636 | 0.60636 | 0.0 | 89.77 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.16 Comm | 0.016157 | 0.016157 | 0.016157 | 0.0 | 2.39 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.05109 | | | 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 102781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102781 -390.43459 -390.43459 13.5351 33.874639 -4.4699921 11.200655 -390.43459 0 102800 -390.4346 -390.4346 0.10038431 0.18123437 0.025396676 0.094521875 -390.4346 0 102900 -390.4346 -390.4346 0.03221124 0.10412005 -0.070239799 0.062753465 -390.4346 0 103000 -390.4346 -390.4346 0.00097722502 0.0023205724 0.00041789216 0.00019321047 -390.4346 0 103042 -390.4346 -390.4346 0.0023697058 0.0012734365 0.002916374 0.0029193068 -390.4346 0 Loop time of 0.254302 on 1 procs for 261 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.434593292 -390.434597278 -390.434597278 Force two-norm initial, final = 0.0431072 5.14171e-06 Force max component initial, final = 0.0402916 3.47238e-06 Final line search alpha, max atom move = 1 3.47238e-06 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22533 | 0.22533 | 0.22533 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068033 | 0.0068033 | 0.0068033 | 0.0 | 2.68 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.11 Other | | 0.02183 | | | 8.58 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 103042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103042 -390.43641 -390.43641 10.271131 30.037178 -5.2966227 6.0728367 -390.43641 0 103100 -390.43641 -390.43641 0.080803612 0.221312 0.014058883 0.0070399554 -390.43641 0 103200 -390.43641 -390.43641 0.11698436 0.16819319 0.16133226 0.02142763 -390.43641 0 103300 -390.43641 -390.43641 0.012396968 0.015890361 -0.0081210639 0.029421606 -390.43641 0 103310 -390.43641 -390.43641 0.013989192 0.024532919 0.018438483 -0.0010038276 -390.43641 0 Loop time of 0.351539 on 1 procs for 268 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.436412413 -390.436414668 -390.436414668 Force two-norm initial, final = 0.0371891 4.34589e-05 Force max component initial, final = 0.0357279 2.91801e-05 Final line search alpha, max atom move = 1 2.91801e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30654 | 0.30654 | 0.30654 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076973 | 0.0076973 | 0.0076973 | 0.0 | 2.19 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.09 Other | | 0.03694 | | | 10.51 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 103310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103310 -390.43838 -390.43838 6.3673493 25.328373 -6.1219122 -0.10441335 -390.43838 0 103400 -390.43838 -390.43838 0.021734832 0.024037947 0.020672661 0.020493889 -390.43838 0 103500 -390.43838 -390.43838 0.00062877931 9.1017747e-05 -0.003082777 0.0048780972 -390.43838 0 103600 -390.43838 -390.43838 -0.00071064375 -0.0019886847 -0.002635464 0.0024922175 -390.43838 0 103700 -390.43838 -390.43838 5.8275073e-06 3.1676827e-05 2.8607666e-05 -4.2801971e-05 -390.43838 0 103800 -390.43838 -390.43838 4.5638336e-08 4.1349634e-06 -3.2057577e-06 -7.9229064e-07 -390.43838 0 103900 -390.43838 -390.43838 5.057921e-08 5.1245623e-08 2.7093616e-08 7.3398392e-08 -390.43838 0 103949 -390.43838 -390.43838 -2.3233953e-09 -4.0228107e-09 -2.1830724e-09 -7.6430293e-10 -390.43838 0 Loop time of 0.648505 on 1 procs for 639 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.438379261 -390.43838033 -390.43838033 Force two-norm initial, final = 0.031076 8.38506e-12 Force max component initial, final = 0.0301274 4.7849e-12 Final line search alpha, max atom move = 1 4.7849e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57788 | 0.57788 | 0.57788 | 0.0 | 89.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 2.57 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.10 Other | | 0.05319 | | | 8.20 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 103949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103949 -390.44051 -390.44051 1.6755419 19.589664 -7.0215262 -7.5415122 -390.44051 0 104000 -390.44051 -390.44051 -0.04160212 -0.10248207 0.047917984 -0.070242275 -390.44051 0 104100 -390.44051 -390.44051 -0.0056411969 -0.0088746858 -0.0050850293 -0.0029638754 -390.44051 0 104200 -390.44051 -390.44051 -0.0069071506 -0.013489543 -0.0063197964 -0.0009121123 -390.44051 0 104300 -390.44051 -390.44051 -0.00049923739 0.0003191969 -0.00058332791 -0.0012335811 -390.44051 0 104400 -390.44051 -390.44051 -1.029544e-06 -1.0780986e-06 -1.0339749e-06 -9.7655836e-07 -390.44051 0 104500 -390.44051 -390.44051 5.7796093e-10 4.4248426e-09 -1.6962582e-08 1.4271622e-08 -390.44051 0 104599 -390.44051 -390.44051 -9.9487266e-10 4.3115621e-09 3.2490126e-10 -7.6210813e-09 -390.44051 0 Loop time of 0.703646 on 1 procs for 650 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.440509657 -390.440510711 -390.440510711 Force two-norm initial, final = 0.0264115 1.16667e-11 Force max component initial, final = 0.0233016 9.06527e-12 Final line search alpha, max atom move = 1 9.06527e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63271 | 0.63271 | 0.63271 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01691 | 0.01691 | 0.01691 | 0.0 | 2.40 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05323 | | | 7.56 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 104599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104599 -390.44283 -390.44283 -3.8942283 12.858864 -7.9607986 -16.580751 -390.44283 0 104600 -390.44283 -390.44283 7.2430597 10.66556 5.9653173 5.0983015 -390.44283 0 104700 -390.44283 -390.44283 0.2028383 0.36423379 0.1493247 0.094956403 -390.44283 0 104800 -390.44283 -390.44283 0.070274363 -0.024290744 0.13311526 0.10199858 -390.44283 0 104900 -390.44283 -390.44283 0.022016545 -0.0011606111 0.013402609 0.053807638 -390.44283 0 105000 -390.44283 -390.44283 -0.00026322557 -0.0011042528 -6.2451755e-06 0.00032082121 -390.44283 0 105100 -390.44283 -390.44283 3.2476031e-05 0.0001070099 3.6704053e-05 -4.6285864e-05 -390.44283 0 105200 -390.44283 -390.44283 -1.4184876e-06 -5.4953928e-06 -1.420592e-06 2.6605219e-06 -390.44283 0 105300 -390.44283 -390.44283 1.1574875e-08 7.4909661e-09 1.8304752e-08 8.9289086e-09 -390.44283 0 105400 -390.44283 -390.44283 3.8374334e-09 4.6011907e-09 3.4098746e-09 3.5012348e-09 -390.44283 0 105469 -390.44283 -390.44283 -1.3181756e-09 -1.5033376e-09 -2.1153972e-09 -3.3579201e-10 -390.44283 0 Loop time of 0.884115 on 1 procs for 870 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.442828126 -390.442831414 -390.442831414 Force two-norm initial, final = 0.0270667 3.19861e-12 Force max component initial, final = 0.0197226 2.51623e-12 Final line search alpha, max atom move = 1 2.51623e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 88.19 Neigh | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.24 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 2.83 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.11 Other | | 0.07609 | | | 8.61 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: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 105469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105469 -390.44537 -390.44537 -10.190392 5.1729291 -8.8308121 -26.913294 -390.44537 0 105500 -390.44538 -390.44538 -0.4543697 -0.17485881 -0.47433791 -0.71391237 -390.44538 0 105600 -390.44538 -390.44538 -1.3008178 -2.4945351 -0.49008406 -0.91783417 -390.44538 0 105700 -390.44538 -390.44538 -0.13952194 -0.2998885 -0.15344641 0.034769083 -390.44538 0 105800 -390.44538 -390.44538 -0.10874672 0.0025508143 -0.019948567 -0.3088424 -390.44538 0 105900 -390.44538 -390.44538 -0.0029774586 -0.002369681 -0.0029729858 -0.003589709 -390.44538 0 106000 -390.44538 -390.44538 -0.001067772 -0.0036107702 -0.00022733876 0.00063479314 -390.44538 0 106100 -390.44538 -390.44538 -9.3713455e-05 -9.8764043e-05 -7.6407954e-05 -0.00010596837 -390.44538 0 106200 -390.44538 -390.44538 -1.3301459e-06 -1.4526102e-06 -1.2557981e-06 -1.2820294e-06 -390.44538 0 106300 -390.44538 -390.44538 -3.0731136e-08 -3.3905146e-08 -4.3585705e-08 -1.4702558e-08 -390.44538 0 106400 -390.44538 -390.44538 1.4395047e-08 9.9848985e-09 1.8325024e-08 1.4875219e-08 -390.44538 0 106498 -390.44538 -390.44538 3.4845722e-09 1.7440461e-09 2.1982357e-09 6.5114348e-09 -390.44538 0 Loop time of 0.979746 on 1 procs for 1029 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.445372623 -390.445381964 -390.445381964 Force two-norm initial, final = 0.0351167 8.52516e-12 Force max component initial, final = 0.0320127 7.74528e-12 Final line search alpha, max atom move = 1 7.74528e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86663 | 0.86663 | 0.86663 | 0.0 | 88.46 Neigh | 0.0030444 | 0.0030444 | 0.0030444 | 0.0 | 0.31 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 2.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.11 Other | | 0.08226 | | | 8.40 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 106498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106498 -390.44819 -390.44819 -16.262688 -2.0695059 -9.7109022 -37.007656 -390.44819 0 106500 -390.4482 -390.4482 -3.4557986 -6.1282765 -4.7383152 0.49919584 -390.4482 0 106600 -390.44821 -390.44821 -0.20710444 -0.26587279 -0.30240618 -0.053034356 -390.44821 0 106700 -390.44821 -390.44821 -0.19980984 -0.10857973 -0.30367841 -0.18717137 -390.44821 0 106800 -390.44821 -390.44821 -0.12907732 -0.028533501 -0.17833001 -0.18036846 -390.44821 0 106900 -390.44821 -390.44821 0.009270064 0.018188793 0.034112994 -0.024491594 -390.44821 0 107000 -390.44821 -390.44821 0.00038109422 0.00018028122 0.00041703765 0.00054596378 -390.44821 0 107100 -390.44821 -390.44821 -2.948291e-05 -5.7459343e-05 -4.0247037e-05 9.2576499e-06 -390.44821 0 107200 -390.44821 -390.44821 9.7493957e-08 1.186898e-07 1.1103572e-07 6.2756357e-08 -390.44821 0 107300 -390.44821 -390.44821 1.7422573e-10 1.3021811e-09 -8.9246813e-11 -6.9025711e-10 -390.44821 0 107328 -390.44821 -390.44821 -3.7618068e-09 -6.7506526e-09 2.9028438e-09 -7.4376117e-09 -390.44821 0 Loop time of 0.829543 on 1 procs for 830 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 = -390.448194323 -390.448213309 -390.448213309 Force two-norm initial, final = 0.0468988 1.26314e-11 Force max component initial, final = 0.0440189 8.84678e-12 Final line search alpha, max atom move = 1 8.84678e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72848 | 0.72848 | 0.72848 | 0.0 | 87.82 Neigh | 0.0047958 | 0.0047958 | 0.0047958 | 0.0 | 0.58 Comm | 0.023676 | 0.023676 | 0.023676 | 0.0 | 2.85 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.07151 | | | 8.62 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 107328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107328 -390.45134 -390.45134 -21.163675 -7.6038971 -10.598383 -45.288745 -390.45134 0 107400 -390.45137 -390.45137 0.19144287 -0.57507526 0.93002984 0.21937403 -390.45137 0 107500 -390.45137 -390.45137 0.16818237 -0.28322703 0.24455723 0.54321689 -390.45137 0 107600 -390.45137 -390.45137 0.01144758 -0.03594527 0.0623599 0.0079281118 -390.45137 0 107700 -390.45137 -390.45137 -0.00021109195 0.0049767469 0.0027422707 -0.0083522935 -390.45137 0 107800 -390.45137 -390.45137 0.0005539501 0.00014711794 -0.00025508781 0.0017698202 -390.45137 0 107890 -390.45137 -390.45137 -0.00041407081 -0.0003336327 -0.00040762197 -0.00050095777 -390.45137 0 Loop time of 0.561961 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.451339233 -390.45136904 -390.45136904 Force two-norm initial, final = 0.0577191 8.68586e-07 Force max component initial, final = 0.0538672 5.95854e-07 Final line search alpha, max atom move = 1 5.95854e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49224 | 0.49224 | 0.49224 | 0.0 | 87.59 Neigh | 0.006058 | 0.006058 | 0.006058 | 0.0 | 1.08 Comm | 0.015557 | 0.015557 | 0.015557 | 0.0 | 2.77 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.10 Other | | 0.04746 | | | 8.45 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 107890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107890 -390.45484 -390.45484 -24.934685 -11.569438 -11.515051 -51.719566 -390.45484 0 107900 -390.45487 -390.45487 -39.611611 -46.535226 -45.439798 -26.859809 -390.45487 0 108000 -390.45488 -390.45488 -0.13904812 0.20731309 -0.28373947 -0.34071799 -390.45488 0 108100 -390.45488 -390.45488 -0.12430456 -0.073702099 -0.17634735 -0.12286422 -390.45488 0 108200 -390.45488 -390.45488 -0.14489819 -0.14682713 -0.20232411 -0.085543341 -390.45488 0 108300 -390.45488 -390.45488 -0.0012747748 0.0072885497 0.0053862539 -0.016499128 -390.45488 0 108326 -390.45488 -390.45488 -0.0046676406 -0.010628094 -0.0096396679 0.0062648406 -390.45488 0 Loop time of 0.402729 on 1 procs for 436 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454837222 -390.454876935 -390.454876935 Force two-norm initial, final = 0.0664145 2.0353e-05 Force max component initial, final = 0.0615137 1.26403e-05 Final line search alpha, max atom move = 1 1.26403e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34982 | 0.34982 | 0.34982 | 0.0 | 86.86 Neigh | 0.0090444 | 0.0090444 | 0.0090444 | 0.0 | 2.25 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 2.74 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.10 Other | | 0.03234 | | | 8.03 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 108326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108326 -390.4587 -390.4587 -27.714314 -14.117761 -12.51357 -56.511612 -390.4587 0 108400 -390.45875 -390.45875 -0.23049017 -0.23070232 -0.058327236 -0.40244095 -390.45875 0 108500 -390.45875 -390.45875 -0.0089408497 -0.0026091175 -0.0020792368 -0.022134195 -390.45875 0 108600 -390.45875 -390.45875 0.002916811 0.0025019048 0.0030574611 0.0031910672 -390.45875 0 108700 -390.45875 -390.45875 5.9567546e-07 -2.40293e-05 -2.0121594e-05 4.5937921e-05 -390.45875 0 108727 -390.45875 -390.45875 1.4023183e-06 1.4448061e-06 1.3837988e-06 1.3783501e-06 -390.45875 0 Loop time of 0.577075 on 1 procs for 401 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.458699168 -390.458746715 -390.458746715 Force two-norm initial, final = 0.0729379 3.46703e-09 Force max component initial, final = 0.06721 1.71826e-09 Final line search alpha, max atom move = 1 1.71826e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5181 | 0.5181 | 0.5181 | 0.0 | 89.78 Neigh | 0.0097444 | 0.0097444 | 0.0097444 | 0.0 | 1.69 Comm | 0.011185 | 0.011185 | 0.011185 | 0.0 | 1.94 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.08 Other | | 0.03752 | | | 6.50 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: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 108727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108727 -390.46292 -390.46292 -29.440326 -15.462134 -13.407623 -59.45122 -390.46292 0 108800 -390.46297 -390.46297 -0.40607906 -1.4546228 0.60561976 -0.36923416 -390.46297 0 108900 -390.46297 -390.46297 0.25857486 -0.13121492 0.41673751 0.49020198 -390.46297 0 109000 -390.46297 -390.46297 0.061776758 0.042928633 0.077283127 0.065118514 -390.46297 0 109100 -390.46297 -390.46297 -0.0073260829 0.00076309556 -0.052919359 0.030178015 -390.46297 0 109200 -390.46297 -390.46297 -2.9959444e-05 -7.8299652e-05 3.3379908e-05 -4.495859e-05 -390.46297 0 109300 -390.46297 -390.46297 -0.00030390385 -0.000314654 -0.00015344784 -0.00044360972 -390.46297 0 109400 -390.46297 -390.46297 -2.0442903e-07 -1.5364168e-06 7.3546707e-07 1.8766264e-07 -390.46297 0 109500 -390.46297 -390.46297 -6.3725582e-09 -3.1221681e-08 1.1236676e-08 8.673305e-10 -390.46297 0 109526 -390.46297 -390.46297 -5.7194937e-09 -5.8518529e-09 -4.2647966e-09 -7.0418316e-09 -390.46297 0 Loop time of 0.766534 on 1 procs for 799 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.46291775 -390.462969843 -390.462969843 Force two-norm initial, final = 0.0769446 1.29575e-11 Force max component initial, final = 0.0707025 8.37462e-12 Final line search alpha, max atom move = 1 8.37462e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68355 | 0.68355 | 0.68355 | 0.0 | 89.17 Neigh | 0.0062196 | 0.0062196 | 0.0062196 | 0.0 | 0.81 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 2.48 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.09 Other | | 0.05687 | | | 7.42 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 109526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109526 -390.46747 -390.46747 -30.315085 -15.837575 -14.285522 -60.822157 -390.46747 0 109600 -390.46752 -390.46752 0.31658243 0.17147782 0.39083932 0.38743014 -390.46752 0 109700 -390.46752 -390.46752 0.019774883 -0.0058404318 -0.04181775 0.10698283 -390.46752 0 109749 -390.46752 -390.46752 -0.0068377975 0.010988009 -0.013154082 -0.018347319 -390.46752 0 Loop time of 0.208691 on 1 procs for 223 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.467467166 -390.467520861 -390.467520861 Force two-norm initial, final = 0.0788385 3.05534e-05 Force max component initial, final = 0.072329 2.18187e-05 Final line search alpha, max atom move = 1 2.18187e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17974 | 0.17974 | 0.17974 | 0.0 | 86.13 Neigh | 0.0061979 | 0.0061979 | 0.0061979 | 0.0 | 2.97 Comm | 0.0058205 | 0.0058205 | 0.0058205 | 0.0 | 2.79 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.10 Other | | 0.01668 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 109749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109749 -390.47231 -390.47231 -30.587407 -15.400998 -15.192966 -61.168256 -390.47231 0 109800 -390.47236 -390.47236 0.63649211 2.2067051 -1.4767808 1.179552 -390.47236 0 109900 -390.47236 -390.47236 -0.15461434 -0.19345033 -0.03005744 -0.24033525 -390.47236 0 109967 -390.47236 -390.47236 0.0019462842 0.015014333 -0.0085871376 -0.00058834241 -390.47236 0 Loop time of 0.211329 on 1 procs for 218 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.472307769 -390.472360404 -390.472360404 Force two-norm initial, final = 0.0793198 2.17158e-05 Force max component initial, final = 0.0727365 1.78531e-05 Final line search alpha, max atom move = 1 1.78531e-05 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18043 | 0.18043 | 0.18043 | 0.0 | 85.38 Neigh | 0.00757 | 0.00757 | 0.00757 | 0.0 | 3.58 Comm | 0.0059326 | 0.0059326 | 0.0059326 | 0.0 | 2.81 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.03 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.10 Other | | 0.01713 | | | 8.10 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 109967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109967 -390.47739 -390.47739 -30.341711 -14.619317 -15.956487 -60.449329 -390.47739 0 110000 -390.47743 -390.47743 -2.1952747 -1.9095951 -2.3324679 -2.343761 -390.47743 0 110100 -390.47744 -390.47744 -0.018642625 -0.13153083 0.048740282 0.02686267 -390.47744 0 110200 -390.47744 -390.47744 -0.046367881 -0.02519976 -0.058426775 -0.055477107 -390.47744 0 110300 -390.47744 -390.47744 -0.00027393988 -0.0009733095 -8.4485391e-05 0.00023597527 -390.47744 0 110400 -390.47744 -390.47744 6.9291649e-09 4.5431943e-07 3.5747466e-08 -4.692794e-07 -390.47744 0 110500 -390.47744 -390.47744 7.8718255e-09 5.9412102e-09 9.6138695e-09 8.0603966e-09 -390.47744 0 110588 -390.47744 -390.47744 8.3904574e-09 6.197508e-09 1.0989994e-08 7.9838703e-09 -390.47744 0 Loop time of 0.567137 on 1 procs for 621 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.477388914 -390.477438671 -390.477438671 Force two-norm initial, final = 0.0784462 1.80892e-11 Force max component initial, final = 0.0718778 1.30668e-11 Final line search alpha, max atom move = 1 1.30668e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50044 | 0.50044 | 0.50044 | 0.0 | 88.24 Neigh | 0.006295 | 0.006295 | 0.006295 | 0.0 | 1.11 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 2.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.04473 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 110588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110588 -390.48265 -390.48265 -29.652595 -13.489846 -16.588199 -58.87974 -390.48265 0 110600 -390.48269 -390.48269 -3.2775807 0.27383785 -8.6692705 -1.4373096 -390.48269 0 110700 -390.4827 -390.4827 0.013030071 -0.030019916 0.078742292 -0.0096321624 -390.4827 0 110800 -390.4827 -390.4827 0.13290417 0.19173518 0.396996 -0.19001869 -390.4827 0 110900 -390.4827 -390.4827 0.018159932 -0.021186394 0.0097332158 0.065932974 -390.4827 0 111000 -390.4827 -390.4827 0.0025567077 0.0043528896 -0.000567208 0.0038844415 -390.4827 0 111100 -390.4827 -390.4827 0.00012596701 0.00017093723 6.2847689e-05 0.00014411612 -390.4827 0 111200 -390.4827 -390.4827 3.9451553e-06 4.8590744e-06 3.4181102e-06 3.5582813e-06 -390.4827 0 111300 -390.4827 -390.4827 -3.6323286e-08 2.3692653e-07 -2.3981465e-07 -1.0608174e-07 -390.4827 0 111400 -390.4827 -390.4827 -1.9935867e-08 -1.9663944e-08 -5.3374696e-08 1.3231039e-08 -390.4827 0 111500 -390.4827 -390.4827 7.7268566e-10 1.0944349e-09 5.4843321e-09 -4.26071e-09 -390.4827 0 111600 -390.4827 -390.4827 -1.2123116e-09 3.991512e-10 -2.3155201e-09 -1.7205658e-09 -390.4827 0 111621 -390.4827 -390.4827 -2.3339186e-09 -1.4527413e-09 -2.5485397e-09 -3.0004747e-09 -390.4827 0 Loop time of 1.73674 on 1 procs for 1033 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.482653359 -390.482699019 -390.482699019 Force two-norm initial, final = 0.0764776 5.77482e-12 Force max component initial, final = 0.0700078 3.5676e-12 Final line search alpha, max atom move = 1 3.5676e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5123 | 1.5123 | 1.5123 | 0.0 | 87.08 Neigh | 0.0077417 | 0.0077417 | 0.0077417 | 0.0 | 0.45 Comm | 0.066064 | 0.066064 | 0.066064 | 0.0 | 3.80 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.07 Other | | 0.1492 | | | 8.59 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 111621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111621 -390.48804 -390.48804 -28.743702 -12.255238 -17.132352 -56.843517 -390.48804 0 111700 -390.48808 -390.48808 0.87559904 -1.0614951 1.5157471 2.1725451 -390.48808 0 111794 -390.48808 -390.48808 -0.012356285 -0.033595121 0.0070275965 -0.01050133 -390.48808 0 Loop time of 0.201639 on 1 procs for 173 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.488040164 -390.488081147 -390.488081147 Force two-norm initial, final = 0.0739502 4.30649e-05 Force max component initial, final = 0.0675834 3.99406e-05 Final line search alpha, max atom move = 1 3.99406e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17112 | 0.17112 | 0.17112 | 0.0 | 84.86 Neigh | 0.0076892 | 0.0076892 | 0.0076892 | 0.0 | 3.81 Comm | 0.005619 | 0.005619 | 0.005619 | 0.0 | 2.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.10 Other | | 0.01699 | | | 8.42 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 111794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111794 -390.49349 -390.49349 -27.558388 -10.907494 -17.488586 -54.279084 -390.49349 0 111800 -390.49351 -390.49351 15.668621 9.8142551 11.742595 25.449012 -390.49351 0 111900 -390.49352 -390.49352 -0.59427162 -0.54374406 -0.82771996 -0.41135084 -390.49352 0 112000 -390.49352 -390.49352 -0.3568508 -0.26612773 -0.58519749 -0.21922719 -390.49352 0 112100 -390.49352 -390.49352 -0.10185226 -0.11092592 -0.10270365 -0.091927208 -390.49352 0 112200 -390.49352 -390.49352 -0.0037937716 -2.3190996e-06 -0.013718723 0.0023397268 -390.49352 0 112300 -390.49352 -390.49352 -8.9111006e-06 2.2548703e-05 -4.7584034e-06 -4.4523602e-05 -390.49352 0 112400 -390.49352 -390.49352 -5.3781244e-09 -6.7678599e-08 -7.6640439e-08 1.2818466e-07 -390.49352 0 112405 -390.49352 -390.49352 1.9352248e-07 -3.1494466e-08 1.5413394e-07 4.5792795e-07 -390.49352 0 Loop time of 0.667703 on 1 procs for 611 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 = -390.493487797 -390.493523886 -390.493523886 Force two-norm initial, final = 0.0707616 5.92252e-10 Force max component initial, final = 0.0645314 5.44429e-10 Final line search alpha, max atom move = 1 5.44429e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58238 | 0.58238 | 0.58238 | 0.0 | 87.22 Neigh | 0.0098245 | 0.0098245 | 0.0098245 | 0.0 | 1.47 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 2.70 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.10 Other | | 0.05665 | | | 8.48 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 112405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112405 -390.49894 -390.49894 -26.109258 -9.4252064 -17.650603 -51.251964 -390.49894 0 112500 -390.49897 -390.49897 -0.10746962 -0.17627511 -0.041138578 -0.10499516 -390.49897 0 112600 -390.49897 -390.49897 -0.012182034 -0.031404196 0.0041895685 -0.0093314755 -390.49897 0 112700 -390.49897 -390.49897 -0.0036481621 -0.0093982798 0.0015743506 -0.003120557 -390.49897 0 112800 -390.49897 -390.49897 5.9739606e-05 -9.6819509e-06 0.0001713499 1.7550869e-05 -390.49897 0 112900 -390.49897 -390.49897 7.3471024e-08 6.603107e-08 7.8108788e-08 7.6273216e-08 -390.49897 0 113000 -390.49897 -390.49897 3.5282303e-09 1.0560176e-08 1.8721118e-09 -1.8475972e-09 -390.49897 0 113071 -390.49897 -390.49897 3.8211702e-10 1.4806495e-09 -9.6140941e-10 6.2711093e-10 -390.49897 0 Loop time of 0.880479 on 1 procs for 666 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.498936148 -390.498967302 -390.498967302 Force two-norm initial, final = 0.066991 2.73803e-12 Force max component initial, final = 0.0609298 1.76016e-12 Final line search alpha, max atom move = 1 1.76016e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78877 | 0.78877 | 0.78877 | 0.0 | 89.58 Neigh | 0.0057733 | 0.0057733 | 0.0057733 | 0.0 | 0.66 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 2.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.06535 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 113071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113071 -390.50433 -390.50433 -24.5706 -7.973288 -17.572669 -48.165844 -390.50433 0 113100 -390.50435 -390.50435 0.21309819 -0.24739076 0.7767937 0.10989163 -390.50435 0 113200 -390.50435 -390.50435 -0.39931293 -0.41555276 -0.38905721 -0.39332881 -390.50435 0 113300 -390.50435 -390.50435 -0.06513896 -0.013089019 -0.10613535 -0.076192512 -390.50435 0 113400 -390.50435 -390.50435 0.00014665663 0.00015266124 0.00013525552 0.00015205313 -390.50435 0 113500 -390.50435 -390.50435 2.6024064e-08 -1.0579281e-07 1.4382928e-07 4.0035719e-08 -390.50435 0 Loop time of 0.811467 on 1 procs for 429 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.504328051 -390.504354546 -390.504354546 Force two-norm initial, final = 0.0631155 3.23366e-10 Force max component initial, final = 0.0572586 1.70974e-10 Final line search alpha, max atom move = 1 1.70974e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7413 | 0.7413 | 0.7413 | 0.0 | 91.35 Neigh | 0.0038049 | 0.0038049 | 0.0038049 | 0.0 | 0.47 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 1.46 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.05395 | | | 6.65 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 113500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113500 -390.50961 -390.50961 -22.795203 -6.4235772 -17.193927 -44.768105 -390.50961 0 113600 -390.50963 -390.50963 -0.85889672 -0.7266242 -0.50244757 -1.3476184 -390.50963 0 113700 -390.50963 -390.50963 -0.53971309 -0.21572065 -1.0895382 -0.31388041 -390.50963 0 113800 -390.50963 -390.50963 -0.37873874 -0.1422357 -0.44390238 -0.55007814 -390.50963 0 113900 -390.50963 -390.50963 -0.23440915 -0.19915456 0.20185517 -0.70592807 -390.50963 0 114000 -390.50963 -390.50963 -0.014904325 -0.061597769 -0.021966698 0.038851491 -390.50963 0 114100 -390.50963 -390.50963 -0.0038640555 0.00021255582 -0.0042602818 -0.0075444406 -390.50963 0 114200 -390.50963 -390.50963 -1.5349378e-05 -4.9763717e-05 7.280751e-05 -6.9091928e-05 -390.50963 0 114300 -390.50963 -390.50963 -4.3122898e-08 -9.6119707e-08 8.4192139e-08 -1.1744112e-07 -390.50963 0 114383 -390.50963 -390.50963 4.3349808e-09 2.8297712e-09 4.4963022e-09 5.6788691e-09 -390.50963 0 Loop time of 1.34033 on 1 procs for 883 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509611055 -390.509633131 -390.509633131 Force two-norm initial, final = 0.0587913 1.68544e-11 Force max component initial, final = 0.0532174 6.75075e-12 Final line search alpha, max atom move = 1 6.75075e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1599 | 1.1599 | 1.1599 | 0.0 | 86.54 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 1.44 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 2.55 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.1259 | | | 9.39 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 114383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114383 -390.51474 -390.51474 -21.023379 -4.8387439 -16.703354 -41.528038 -390.51474 0 114400 -390.51475 -390.51475 0.79562946 0.44324775 0.68094418 1.2626964 -390.51475 0 114500 -390.51476 -390.51476 -0.0010243959 -0.0013687921 -0.0014809346 -0.00022346088 -390.51476 0 114577 -390.51476 -390.51476 0.0003513139 -0.00094812924 -0.0016821477 0.0036842187 -390.51476 0 Loop time of 0.283311 on 1 procs for 194 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.514737488 -390.514755819 -390.514755819 Force two-norm initial, final = 0.0546466 5.03348e-06 Force max component initial, final = 0.0493641 4.37945e-06 Final line search alpha, max atom move = 1 4.37945e-06 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23323 | 0.23323 | 0.23323 | 0.0 | 82.32 Neigh | 0.004261 | 0.004261 | 0.004261 | 0.0 | 1.50 Comm | 0.017489 | 0.017489 | 0.017489 | 0.0 | 6.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Other | | 0.02812 | | | 9.93 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 114577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114577 -390.51966 -390.51966 -19.282965 -3.5425342 -16.195818 -38.110542 -390.51966 0 114600 -390.51968 -390.51968 -5.724206 2.3678226 -5.2153765 -14.325064 -390.51968 0 114700 -390.51968 -390.51968 0.17220046 0.28539776 -0.022128842 0.25333246 -390.51968 0 114800 -390.51968 -390.51968 0.018043559 0.0052812673 0.020676697 0.028172714 -390.51968 0 114900 -390.51968 -390.51968 0.003978199 0.0029101688 0.0061095479 0.0029148803 -390.51968 0 115000 -390.51968 -390.51968 8.3198081e-06 3.2907946e-06 1.1387776e-05 1.0280854e-05 -390.51968 0 115098 -390.51968 -390.51968 2.6374602e-08 1.5429295e-07 -7.2545096e-08 -2.6240444e-09 -390.51968 0 Loop time of 0.666055 on 1 procs for 521 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.519664846 -390.519679869 -390.519679869 Force two-norm initial, final = 0.0503877 2.07135e-10 Force max component initial, final = 0.0453003 1.83394e-10 Final line search alpha, max atom move = 1 1.83394e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60928 | 0.60928 | 0.60928 | 0.0 | 91.48 Neigh | 0.0046878 | 0.0046878 | 0.0046878 | 0.0 | 0.70 Comm | 0.012489 | 0.012489 | 0.012489 | 0.0 | 1.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.07 Other | | 0.03904 | | | 5.86 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 115098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115098 -390.52435 -390.52435 -17.829523 -2.6159633 -15.835585 -35.037022 -390.52435 0 115100 -390.52435 -390.52435 -2.8910478 -5.2500793 -3.4728064 0.04974243 -390.52435 0 115200 -390.52437 -390.52437 0.036321181 -0.049988308 0.078166403 0.08078545 -390.52437 0 115300 -390.52437 -390.52437 0.0098896611 0.011904076 0.014580827 0.0031840806 -390.52437 0 115400 -390.52437 -390.52437 0.0075567942 0.0055916939 0.0079458986 0.0091327902 -390.52437 0 115494 -390.52437 -390.52437 2.5724181e-06 0.00018335439 -0.00017673863 1.1014922e-06 -390.52437 0 Loop time of 0.409468 on 1 procs for 396 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.524353894 -390.524366173 -390.524366173 Force two-norm initial, final = 0.0466699 3.05505e-07 Force max component initial, final = 0.0416457 2.1793e-07 Final line search alpha, max atom move = 1 2.1793e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36822 | 0.36822 | 0.36822 | 0.0 | 89.93 Neigh | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.51 Comm | 0.0095315 | 0.0095315 | 0.0095315 | 0.0 | 2.33 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.09 Other | | 0.02922 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 115494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115494 -390.52877 -390.52877 -16.430417 -1.8417241 -15.507477 -31.942049 -390.52877 0 115500 -390.52877 -390.52877 8.5889138 3.2449741 12.323899 10.197869 -390.52877 0 115600 -390.52878 -390.52878 0.036446444 0.4132892 0.85224852 -1.1561984 -390.52878 0 115700 -390.52878 -390.52878 0.076734993 -0.21137762 -0.016288552 0.45787115 -390.52878 0 115800 -390.52878 -390.52878 -0.066316141 -0.2836463 -0.095394886 0.18009277 -390.52878 0 115900 -390.52878 -390.52878 -0.017507137 -0.017788836 -0.025474772 -0.0092578032 -390.52878 0 116000 -390.52878 -390.52878 -0.0052831976 -0.012296503 0.0031773863 -0.0067304756 -390.52878 0 116100 -390.52878 -390.52878 6.9075711e-05 -0.00016630641 0.00046359587 -9.0062324e-05 -390.52878 0 116200 -390.52878 -390.52878 0.0016151235 0.0016343435 0.0016111654 0.0015998616 -390.52878 0 116300 -390.52878 -390.52878 2.4612356e-07 -2.5863182e-08 4.8548399e-07 2.7874987e-07 -390.52878 0 116339 -390.52878 -390.52878 8.94583e-09 8.1174095e-09 5.7455291e-09 1.2974551e-08 -390.52878 0 Loop time of 0.885853 on 1 procs for 845 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.528769101 -390.528779069 -390.528779069 Force two-norm initial, final = 0.0430033 2.01833e-11 Force max component initial, final = 0.037966 1.54215e-11 Final line search alpha, max atom move = 1 1.54215e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79225 | 0.79225 | 0.79225 | 0.0 | 89.43 Neigh | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 0.32 Comm | 0.021071 | 0.021071 | 0.021071 | 0.0 | 2.38 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.09 Other | | 0.06866 | | | 7.75 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 116339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116339 -390.53288 -390.53288 -15.071113 -1.1539198 -15.116855 -28.942563 -390.53288 0 116400 -390.53289 -390.53289 0.39145434 0.49984369 0.38175995 0.29275939 -390.53289 0 116500 -390.53289 -390.53289 0.16755331 0.1645002 0.31164481 0.026514911 -390.53289 0 116600 -390.53289 -390.53289 0.0173617 -0.083062647 0.087246046 0.047901701 -390.53289 0 116700 -390.53289 -390.53289 0.0065960272 -0.034645556 0.039703601 0.014730037 -390.53289 0 116800 -390.53289 -390.53289 -0.0010062877 0.0019741465 -0.0013998504 -0.0035931592 -390.53289 0 116900 -390.53289 -390.53289 2.5231644e-05 2.6875947e-05 1.4068567e-05 3.475042e-05 -390.53289 0 117000 -390.53289 -390.53289 -2.6959149e-05 -2.3929328e-05 -3.1123066e-05 -2.5825054e-05 -390.53289 0 117100 -390.53289 -390.53289 -1.645976e-08 -4.6456763e-08 1.6737759e-07 -1.7030011e-07 -390.53289 0 117200 -390.53289 -390.53289 -1.2742225e-08 -4.0449352e-08 2.8025121e-08 -2.5802444e-08 -390.53289 0 117242 -390.53289 -390.53289 2.7812829e-09 1.3051445e-09 2.7469784e-09 4.2917258e-09 -390.53289 0 Loop time of 0.851014 on 1 procs for 903 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 = -390.532877572 -390.532885559 -390.532885559 Force two-norm initial, final = 0.0394747 8.04419e-12 Force max component initial, final = 0.0344 5.10101e-12 Final line search alpha, max atom move = 1 5.10101e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75823 | 0.75823 | 0.75823 | 0.0 | 89.10 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.17 Comm | 0.021212 | 0.021212 | 0.021212 | 0.0 | 2.49 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.06904 | | | 8.11 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 117242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117242 -390.53665 -390.53665 -13.726 -0.43479476 -14.669649 -26.073556 -390.53665 0 117300 -390.53665 -390.53665 1.2094623 0.74993089 2.8367844 0.041671538 -390.53665 0 117400 -390.53665 -390.53665 0.75223827 1.6365772 0.45413641 0.16600119 -390.53665 0 117500 -390.53665 -390.53665 0.48676663 1.1030485 0.25928182 0.097969554 -390.53665 0 117600 -390.53665 -390.53665 -0.17248368 -0.19977224 -0.17179161 -0.14588718 -390.53665 0 117700 -390.53665 -390.53665 0.0014153005 0.0017184594 0.0012947832 0.001232659 -390.53665 0 117800 -390.53665 -390.53665 2.7817228e-05 2.6446494e-05 2.8717553e-05 2.8287639e-05 -390.53665 0 117802 -390.53665 -390.53665 5.0929383e-05 9.5267341e-05 -0.00039275376 0.00045027456 -390.53665 0 Loop time of 0.514755 on 1 procs for 560 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.536648528 -390.536654881 -390.536654881 Force two-norm initial, final = 0.0361124 7.23768e-07 Force max component initial, final = 0.0309893 5.35169e-07 Final line search alpha, max atom move = 1 5.35169e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45847 | 0.45847 | 0.45847 | 0.0 | 89.07 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.13 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 2.53 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.10 Other | | 0.04193 | | | 8.15 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 117802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117802 -390.54005 -390.54005 -12.24007 0.35869497 -14.069996 -23.008909 -390.54005 0 117900 -390.54006 -390.54006 0.33110991 0.87898173 -0.45492226 0.56927026 -390.54006 0 118000 -390.54006 -390.54006 0.13300167 0.23267954 0.21276815 -0.046442661 -390.54006 0 118100 -390.54006 -390.54006 0.23579643 0.16328279 -0.033856096 0.57796259 -390.54006 0 118200 -390.54006 -390.54006 -0.0018255792 0.10955046 -0.044740442 -0.070286754 -390.54006 0 118300 -390.54006 -390.54006 0.00097076409 0.00091641745 0.0011229455 0.00087292936 -390.54006 0 118351 -390.54006 -390.54006 3.1655045e-05 2.3538346e-05 3.3050766e-05 3.8376023e-05 -390.54006 0 Loop time of 0.529731 on 1 procs for 549 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.540053529 -390.540058443 -390.540058443 Force two-norm initial, final = 0.0325185 7.09679e-08 Force max component initial, final = 0.0273463 4.56105e-08 Final line search alpha, max atom move = 1 4.56105e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47133 | 0.47133 | 0.47133 | 0.0 | 88.98 Neigh | 0.0021479 | 0.0021479 | 0.0021479 | 0.0 | 0.41 Comm | 0.013177 | 0.013177 | 0.013177 | 0.0 | 2.49 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.10 Other | | 0.04245 | | | 8.01 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 118351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118351 -390.54307 -390.54307 -10.679733 1.2093512 -13.348704 -19.899846 -390.54307 0 118400 -390.54307 -390.54307 -0.38695335 -0.8347459 0.027700078 -0.35381423 -390.54307 0 118500 -390.54307 -390.54307 -0.25694522 -0.22880186 -0.56040699 0.018373193 -390.54307 0 118600 -390.54307 -390.54307 -0.13524918 -0.1370169 -0.18680744 -0.081923201 -390.54307 0 118700 -390.54307 -390.54307 -0.12157128 -0.03654098 -0.14710604 -0.18106682 -390.54307 0 118800 -390.54307 -390.54307 0.05077695 0.11235145 0.053500073 -0.013520669 -390.54307 0 118900 -390.54307 -390.54307 0.0068417871 0.025193162 0.009066267 -0.013734067 -390.54307 0 119000 -390.54307 -390.54307 0.035324993 0.025204815 0.024933454 0.05583671 -390.54307 0 119100 -390.54307 -390.54307 -0.0034881902 -0.0008505038 -0.024786764 0.015172697 -390.54307 0 119200 -390.54307 -390.54307 -7.6590788e-05 7.4642725e-05 0.00017033258 -0.00047474767 -390.54307 0 119300 -390.54307 -390.54307 -0.00012848552 -0.0001585001 -9.4634576e-05 -0.00013232189 -390.54307 0 119400 -390.54307 -390.54307 -5.9318435e-06 -8.2006734e-06 -7.3487648e-06 -2.2460921e-06 -390.54307 0 119500 -390.54307 -390.54307 6.0862101e-08 5.2242079e-08 5.958334e-08 7.0760883e-08 -390.54307 0 119600 -390.54307 -390.54307 -7.7124408e-10 5.9334313e-09 5.3046575e-09 -1.3551821e-08 -390.54307 0 119610 -390.54307 -390.54307 -4.2297265e-09 -4.9556644e-09 -3.3519133e-09 -4.3816016e-09 -390.54307 0 Loop time of 1.15751 on 1 procs for 1259 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.543066326 -390.54306996 -390.54306996 Force two-norm initial, final = 0.0288943 9.41351e-12 Force max component initial, final = 0.0236507 5.88958e-12 Final line search alpha, max atom move = 1 5.88958e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 89.22 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.18 Comm | 0.02901 | 0.02901 | 0.02901 | 0.0 | 2.51 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.10 Other | | 0.09221 | | | 7.97 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 119610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119610 -390.54566 -390.54566 -9.2017595 2.0571661 -12.712991 -16.949454 -390.54566 0 119700 -390.54567 -390.54567 0.19668457 -0.44019984 0.96914604 0.061107504 -390.54567 0 119800 -390.54567 -390.54567 0.045821629 0.18383663 0.029293624 -0.075665366 -390.54567 0 119900 -390.54567 -390.54567 -0.0067451288 -0.11671904 -0.058089215 0.15457286 -390.54567 0 120000 -390.54567 -390.54567 0.014307615 0.03062392 0.0045557701 0.0077431539 -390.54567 0 120100 -390.54567 -390.54567 0.00043358683 0.00088863244 -0.0011469723 0.0015591003 -390.54567 0 120200 -390.54567 -390.54567 -0.00040078997 -0.00051732457 -0.00031612445 -0.0003689209 -390.54567 0 120300 -390.54567 -390.54567 1.7077913e-08 6.1661107e-06 4.3737974e-06 -1.0488674e-05 -390.54567 0 120385 -390.54567 -390.54567 -6.0948783e-09 -4.3651087e-07 1.0886455e-06 -6.7041929e-07 -390.54567 0 Loop time of 0.780861 on 1 procs for 775 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.545662771 -390.545665376 -390.545665376 Force two-norm initial, final = 0.0256047 1.61372e-09 Force max component initial, final = 0.0201439 1.29382e-09 Final line search alpha, max atom move = 1 1.29382e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69204 | 0.69204 | 0.69204 | 0.0 | 88.63 Neigh | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.18 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 2.26 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.09 Other | | 0.06893 | | | 8.83 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 120385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120385 -390.54782 -390.54782 -7.7132547 2.9963762 -12.028309 -14.107832 -390.54782 0 120400 -390.54782 -390.54782 0.10894832 -0.15860233 -2.2774553 2.7629026 -390.54782 0 120500 -390.54782 -390.54782 -0.48723729 0.27619213 -0.92200629 -0.81589771 -390.54782 0 120600 -390.54782 -390.54782 -0.066978233 -0.044305812 -0.11186595 -0.044762936 -390.54782 0 120700 -390.54782 -390.54782 -0.013643883 0.052403678 -0.023116226 -0.070219101 -390.54782 0 120800 -390.54782 -390.54782 0.00011132453 -0.00042669319 0.00022747971 0.00053318708 -390.54782 0 120900 -390.54782 -390.54782 2.3632795e-05 1.9481086e-05 5.6738056e-05 -5.3207583e-06 -390.54782 0 121000 -390.54782 -390.54782 1.2855244e-09 -2.9141988e-09 -5.7793915e-09 1.2550163e-08 -390.54782 0 121100 -390.54782 -390.54782 -7.0956597e-09 -1.0160218e-08 -5.9733057e-09 -5.153456e-09 -390.54782 0 121173 -390.54782 -390.54782 1.878277e-09 -2.8817198e-10 3.0759266e-09 2.8470763e-09 -390.54782 0 Loop time of 0.769631 on 1 procs for 788 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.547820967 -390.54782282 -390.54782282 Force two-norm initial, final = 0.0225584 5.3297e-12 Force max component initial, final = 0.0167665 3.65559e-12 Final line search alpha, max atom move = 1 3.65559e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67113 | 0.67113 | 0.67113 | 0.0 | 87.20 Neigh | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.24 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 2.43 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.10 Other | | 0.07707 | | | 10.01 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: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 121173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121173 -390.54952 -390.54952 -5.96358 4.0833386 -11.185198 -10.78888 -390.54952 0 121200 -390.54952 -390.54952 0.037563696 -0.043738277 -0.064222406 0.22065177 -390.54952 0 121300 -390.54952 -390.54952 -0.094050692 -0.12307227 -0.11779638 -0.041283427 -390.54952 0 121400 -390.54952 -390.54952 -0.07059456 -0.067384509 -0.05390574 -0.090493431 -390.54952 0 121500 -390.54952 -390.54952 -0.029935626 -0.032162599 -0.016586293 -0.041057987 -390.54952 0 121600 -390.54952 -390.54952 -0.0066565365 -0.00012081678 -0.0081755754 -0.011673217 -390.54952 0 121700 -390.54952 -390.54952 -0.00015228032 -0.00058069764 0.00032478415 -0.00020092748 -390.54952 0 121800 -390.54952 -390.54952 -3.0855288e-06 -3.4396724e-06 8.0806957e-06 -1.389761e-05 -390.54952 0 121869 -390.54952 -390.54952 4.9366427e-07 4.1746466e-06 -2.750544e-06 5.6890249e-08 -390.54952 0 Loop time of 0.71825 on 1 procs for 696 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549521278 -390.549522399 -390.549522399 Force two-norm initial, final = 0.0192571 6.57003e-09 Force max component initial, final = 0.0132929 4.96121e-09 Final line search alpha, max atom move = 1 4.96121e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64499 | 0.64499 | 0.64499 | 0.0 | 89.80 Neigh | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.20 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.35 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.09 Other | | 0.0541 | | | 7.53 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 121869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121869 -390.55075 -390.55075 -4.3668942 5.2435653 -10.448928 -7.8953199 -390.55075 0 121900 -390.55075 -390.55075 -0.00041249493 -0.027291101 -0.17234136 0.19839498 -390.55075 0 122000 -390.55075 -390.55075 0.28112634 0.16403712 0.34094326 0.33839863 -390.55075 0 122064 -390.55075 -390.55075 0.067021604 0.10926888 0.1335714 -0.041775473 -390.55075 0 Loop time of 0.17931 on 1 procs for 195 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.550745594 -390.550746251 -390.550746251 Force two-norm initial, final = 0.0168664 0.00021919 Force max component initial, final = 0.0124178 0.000158741 Final line search alpha, max atom move = 1 0.000158741 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15914 | 0.15914 | 0.15914 | 0.0 | 88.75 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.43 Comm | 0.0045936 | 0.0045936 | 0.0045936 | 0.0 | 2.56 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.11 Other | | 0.01457 | | | 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 122064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122064 -390.55148 -390.55148 -2.5030778 6.646638 -9.5154231 -4.6404482 -390.55148 0 122100 -390.55148 -390.55148 -0.052929058 0.013122113 -0.14377479 -0.028134495 -390.55148 0 122200 -390.55148 -390.55148 -9.2047546e-06 0.00082989268 0.00060037852 -0.0014578855 -390.55148 0 122300 -390.55148 -390.55148 -0.00064363174 -0.00057902123 -0.00094182747 -0.00041004652 -390.55148 0 122400 -390.55148 -390.55148 -2.0343622e-08 3.8400091e-07 -1.1126511e-06 6.6761934e-07 -390.55148 0 122474 -390.55148 -390.55148 -1.3918186e-09 -1.4312538e-07 3.1052438e-07 -1.7157446e-07 -390.55148 0 Loop time of 0.367779 on 1 procs for 410 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 = -390.551477824 -390.551478126 -390.551478126 Force two-norm initial, final = 0.0148943 8.14286e-10 Force max component initial, final = 0.0113083 3.69037e-10 Final line search alpha, max atom move = 1 3.69037e-10 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32832 | 0.32832 | 0.32832 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092955 | 0.0092955 | 0.0092955 | 0.0 | 2.53 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.10 Other | | 0.02974 | | | 8.09 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 122474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122474 -390.5517 -390.5517 -0.83437006 7.9113077 -8.9275627 -1.4868552 -390.5517 0 122500 -390.5517 -390.5517 -0.10666612 -0.093735529 -0.087055386 -0.13920743 -390.5517 0 122600 -390.5517 -390.5517 0.0019551548 0.0039248637 0.0045107152 -0.0025701144 -390.5517 0 122700 -390.5517 -390.5517 0.0024157301 0.0032872583 -0.0033172532 0.0072771852 -390.5517 0 122800 -390.5517 -390.5517 -0.0013693023 -0.00095954369 -0.0032212646 7.2901583e-05 -390.5517 0 122900 -390.5517 -390.5517 -2.9548658e-07 1.037982e-06 -2.7615925e-06 8.371507e-07 -390.5517 0 123000 -390.5517 -390.5517 -1.0727311e-08 -1.021022e-08 -1.0557934e-08 -1.1413779e-08 -390.5517 0 123100 -390.5517 -390.5517 -1.9097173e-09 -2.0307417e-09 4.1985343e-09 -7.8969446e-09 -390.5517 0 123148 -390.5517 -390.5517 -1.6699721e-08 -2.396276e-08 -1.13318e-08 -1.4804601e-08 -390.5517 0 Loop time of 0.695811 on 1 procs for 674 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.551703141 -390.551703295 -390.551703295 Force two-norm initial, final = 0.0142905 3.77192e-11 Force max component initial, final = 0.0106097 2.84774e-11 Final line search alpha, max atom move = 1 2.84774e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63208 | 0.63208 | 0.63208 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015129 | 0.015129 | 0.015129 | 0.0 | 2.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.09 Other | | 0.04783 | | | 6.87 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: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:18 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 0 0) to (4.93977 2.85198 135.06) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58635 5.70395 6.98588 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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 -389.79827 -389.79827 2444.1903 -353.56558 -353.56558 8039.702 -389.79827 0 100 -390.51912 -390.51912 24.37319 17.603234 55.378478 0.13785723 -390.51912 0 200 -390.53411 -390.53411 148.49591 -188.08747 212.34161 421.2336 -390.53411 0 300 -390.53742 -390.53742 -12.887927 -0.30265956 -3.5988551 -34.762266 -390.53742 0 400 -390.53765 -390.53765 -5.1280542 7.9605726 -17.913982 -5.4307528 -390.53765 0 500 -390.53773 -390.53773 0.53552275 2.0668224 1.3319794 -1.7922335 -390.53773 0 600 -390.53774 -390.53774 -0.25264509 -1.4435348 0.57384292 0.11175659 -390.53774 0 700 -390.53775 -390.53775 0.17199929 -0.37118546 0.53237579 0.35480755 -390.53775 0 800 -390.53775 -390.53775 -0.54124572 -0.57215596 -0.66288833 -0.38869285 -390.53775 0 900 -390.53775 -390.53775 0.00043599993 -6.877113e-05 -0.0002613697 0.0016381406 -390.53775 0 1000 -390.53775 -390.53775 9.7320416e-05 8.9024394e-05 0.0015246728 -0.001321736 -390.53775 0 1100 -390.53775 -390.53775 -1.931227e-07 2.8066997e-06 2.2507199e-06 -5.6367877e-06 -390.53775 0 1200 -390.53775 -390.53775 4.2736388e-06 4.5273558e-06 4.0241445e-06 4.2694163e-06 -390.53775 0 1300 -390.53775 -390.53775 1.9072852e-10 4.6138699e-09 -6.4932586e-09 2.4515743e-09 -390.53775 0 1400 -390.53775 -390.53775 2.4246008e-08 2.5506126e-08 1.1614794e-08 3.5617106e-08 -390.53775 0 1441 -390.53775 -390.53775 -4.7639365e-09 1.4843895e-09 -8.8306691e-09 -6.9455298e-09 -390.53775 0 Loop time of 1.94032 on 1 procs for 1441 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.798269496 -390.537748291 -390.537748291 Force two-norm initial, final = 10.4005 1.61069e-11 Force max component initial, final = 9.54794 1.05266e-11 Final line search alpha, max atom move = 1 1.05266e-11 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.535 | 1.535 | 1.535 | 0.0 | 79.11 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 11.49 Comm | 0.058945 | 0.058945 | 0.058945 | 0.0 | 3.04 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1231 | | | 6.34 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: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 332 Dangerous builds = 211 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 -390.50933 -390.50933 -748.65693 -579.9413 -587.85575 -1078.1737 -390.50933 0 1500 -390.75037 -390.75037 -0.66337588 -26.067712 -38.046803 62.124387 -390.75037 0 1600 -390.76661 -390.76661 -19.893957 -25.161528 30.964759 -65.485102 -390.76661 0 1700 -390.77434 -390.77434 9.4687221 11.579581 -8.4505924 25.277178 -390.77434 0 1800 -390.7744 -390.7744 -3.853098 -4.9100852 -2.6516305 -3.9975782 -390.7744 0 1900 -390.77441 -390.77441 0.024895165 -0.072397371 0.10280346 0.044279408 -390.77441 0 2000 -390.77441 -390.77441 0.061400149 0.34659005 -0.24217795 0.079788351 -390.77441 0 2100 -390.77441 -390.77441 0.17902131 0.25898011 0.032537971 0.24554585 -390.77441 0 2200 -390.77441 -390.77441 -0.0055369645 -0.087736896 -4.4061377e-05 0.071170064 -390.77441 0 2300 -390.77441 -390.77441 0.040661567 0.010854683 0.05504206 0.056087959 -390.77441 0 2322 -390.77441 -390.77441 0.0083870263 0.0082159603 0.011588604 0.0053565143 -390.77441 0 Loop time of 1.77495 on 1 procs for 881 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509332793 -390.774412569 -390.774412569 Force two-norm initial, final = 1.78384 2.02901e-05 Force max component initial, final = 1.28504 1.37653e-05 Final line search alpha, max atom move = 1 1.37653e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 78.55 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 11.18 Comm | 0.046047 | 0.046047 | 0.046047 | 0.0 | 2.59 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1361 | | | 7.67 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 -390.45428 -390.45428 678.51023 -182.82183 509.7311 1708.6214 -390.45428 0 2400 -390.48083 -390.48083 -6.2943352 -98.142548 84.80846 -5.5489178 -390.48083 0 2500 -390.4814 -390.4814 -49.994979 -34.789129 -84.692942 -30.502867 -390.4814 0 2600 -390.48143 -390.48143 -0.87590221 -2.2188533 0.24630402 -0.65515738 -390.48143 0 2700 -390.48143 -390.48143 1.4052934 0.20232461 1.5001761 2.5133797 -390.48143 0 2800 -390.48143 -390.48143 0.41976332 0.48911714 0.037681143 0.73249167 -390.48143 0 2900 -390.48143 -390.48143 0.60128218 1.1660094 0.49146213 0.146375 -390.48143 0 3000 -390.48143 -390.48143 0.21089047 -0.018103818 0.47706678 0.17370846 -390.48143 0 3100 -390.48143 -390.48143 -0.049481464 -0.11976837 -0.020842356 -0.0078336663 -390.48143 0 3200 -390.48143 -390.48143 -0.0068767494 -0.030347516 0.026727534 -0.017010267 -390.48143 0 3300 -390.48143 -390.48143 -0.0099542606 -0.014170933 0.012709311 -0.02840116 -390.48143 0 3400 -390.48143 -390.48143 -0.0021873319 -0.0033629473 0.00046428985 -0.0036633382 -390.48143 0 3500 -390.48143 -390.48143 -0.00032328182 -0.00018607113 0.0003988359 -0.0011826102 -390.48143 0 3596 -390.48143 -390.48143 -9.1112563e-06 -6.3889532e-06 -2.3041174e-05 2.0963579e-06 -390.48143 0 Loop time of 1.27283 on 1 procs for 1274 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.454282958 -390.481432514 -390.481432514 Force two-norm initial, final = 2.16037 2.89399e-08 Force max component initial, final = 2.02962 2.74128e-08 Final line search alpha, max atom move = 1 2.74128e-08 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 81.67 Neigh | 0.090429 | 0.090429 | 0.090429 | 0.0 | 7.10 Comm | 0.034703 | 0.034703 | 0.034703 | 0.0 | 2.73 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.09 Other | | 0.1067 | | | 8.38 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: 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 = 126 Dangerous builds = 76 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3596 -390.48127 -390.48127 3.0870354 9.9858907 -2.900205 2.1754203 -390.48127 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: 3610 ave 3610 max 3610 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 = 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 : 3596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3596 -390.48127 -390.48127 3.0870354 9.9858907 -2.900205 2.1754203 -390.48127 0 3600 -390.48127 -390.48127 -0.02824941 0.49711929 -0.1834888 -0.39837871 -390.48127 0 3700 -390.48127 -390.48127 -0.020440222 -0.033571265 0.0040179833 -0.031767385 -390.48127 0 3800 -390.48127 -390.48127 -0.00042460473 -4.4206026e-05 -0.0023677289 0.0011381208 -390.48127 0 3900 -390.48127 -390.48127 -0.00042845686 -0.00015479376 -0.00067930772 -0.00045126909 -390.48127 0 4000 -390.48127 -390.48127 1.5490908e-07 4.2965735e-07 -1.9555807e-07 2.3062797e-07 -390.48127 0 4015 -390.48127 -390.48127 -1.7024609e-06 -1.6951771e-06 -1.1883015e-06 -2.2239039e-06 -390.48127 0 Loop time of 0.397871 on 1 procs for 419 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481271934 -390.481272048 -390.481272048 Force two-norm initial, final = 0.0126437 3.82558e-09 Force max component initial, final = 0.0118771 2.64509e-09 Final line search alpha, max atom move = 1 2.64509e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35246 | 0.35246 | 0.35246 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010074 | 0.010074 | 0.010074 | 0.0 | 2.53 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.10 Other | | 0.03487 | | | 8.76 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4015 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4015 -390.48118 -390.48118 1.7405727 8.3754932 -3.1206099 -0.033165064 -390.48118 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: 3610 ave 3610 max 3610 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 = 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 : 4015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4015 -390.48118 -390.48118 1.7405727 8.3754932 -3.1206099 -0.033165064 -390.48118 0 4100 -390.48118 -390.48118 0.00036251644 -0.0002589347 0.0009455447 0.00040093931 -390.48118 0 4200 -390.48118 -390.48118 1.8003058e-05 0.00010328479 -4.7743836e-05 -1.5317763e-06 -390.48118 0 4300 -390.48118 -390.48118 1.0071561e-06 -1.0156963e-06 2.6120168e-06 1.4251479e-06 -390.48118 0 4400 -390.48118 -390.48118 2.100245e-07 2.5651463e-07 1.5986524e-07 2.1369363e-07 -390.48118 0 4500 -390.48118 -390.48118 -3.238385e-09 -1.0383422e-08 1.0079769e-08 -9.4115021e-09 -390.48118 0 4600 -390.48118 -390.48118 1.7985435e-08 2.2141199e-08 1.67174e-08 1.5097707e-08 -390.48118 0 4700 -390.48118 -390.48118 1.2679014e-09 -3.323039e-09 3.4206349e-09 3.7061082e-09 -390.48118 0 4704 -390.48118 -390.48118 -2.0338857e-10 -5.295769e-10 -1.6158456e-10 8.099574e-11 -390.48118 0 Loop time of 0.618658 on 1 procs for 689 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481179762 -390.481179904 -390.481179904 Force two-norm initial, final = 0.0106825 1.12557e-12 Force max component initial, final = 0.00996173 6.29868e-13 Final line search alpha, max atom move = 1 6.29868e-13 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54873 | 0.54873 | 0.54873 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016957 | 0.016957 | 0.016957 | 0.0 | 2.74 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.05212 | | | 8.42 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4704 -390.48116 -390.48116 0.20990902 6.6141318 -3.3948332 -2.5895716 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 4704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4704 -390.48116 -390.48116 0.20990902 6.6141318 -3.3948332 -2.5895716 -390.48116 0 4800 -390.48116 -390.48116 0.0079315711 -0.017753761 -0.019232395 0.06078087 -390.48116 0 4872 -390.48116 -390.48116 0.00039834478 -0.002155833 -0.00024545244 0.0035963197 -390.48116 0 Loop time of 0.131296 on 1 procs for 168 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481159122 -390.481159501 -390.481159501 Force two-norm initial, final = 0.00954733 6.37759e-06 Force max component initial, final = 0.0078668 4.27745e-06 Final line search alpha, max atom move = 1 4.27745e-06 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11703 | 0.11703 | 0.11703 | 0.0 | 89.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035763 | 0.0035763 | 0.0035763 | 0.0 | 2.72 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.10 Other | | 0.01055 | | | 8.04 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4872 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4872 -390.48121 -390.48121 -1.2573992 4.828297 -3.5694845 -5.0310101 -390.48121 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: 3610 ave 3610 max 3610 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 = 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 : 4872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4872 -390.48121 -390.48121 -1.2573992 4.828297 -3.5694845 -5.0310101 -390.48121 0 4900 -390.48122 -390.48122 -0.77386964 -1.6625127 -0.47060385 -0.18849239 -390.48122 0 5000 -390.48122 -390.48122 -0.013625592 -0.010969702 0.0079742007 -0.037881276 -390.48122 0 5100 -390.48122 -390.48122 -0.0038905391 0.0022785249 -0.010545581 -0.0034045609 -390.48122 0 5121 -390.48122 -390.48122 0.0029647205 -0.0012295498 0.0086948054 0.001428906 -390.48122 0 Loop time of 0.210264 on 1 procs for 249 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481214383 -390.481215196 -390.481215196 Force two-norm initial, final = 0.00968825 1.06977e-05 Force max component initial, final = 0.00598384 1.03415e-05 Final line search alpha, max atom move = 1 1.03415e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18696 | 0.18696 | 0.18696 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057638 | 0.0057638 | 0.0057638 | 0.0 | 2.74 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.03 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.11 Other | | 0.01726 | | | 8.21 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5121 -390.48118 -390.48118 0.849325 -2.1424752 1.802237 2.8882132 -390.48118 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: 3610 ave 3610 max 3610 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 = 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 : 5121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5121 -390.48118 -390.48118 0.849325 -2.1424752 1.802237 2.8882132 -390.48118 0 5200 -390.48118 -390.48118 0.29891673 0.20248019 0.18636582 0.50790418 -390.48118 0 5277 -390.48118 -390.48118 0.0090538513 0.010731609 0.0062894627 0.010140483 -390.48118 0 Loop time of 0.136521 on 1 procs for 156 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481177271 -390.481177515 -390.481177515 Force two-norm initial, final = 0.00499744 2.05161e-05 Force max component initial, final = 0.0034352 1.27641e-05 Final line search alpha, max atom move = 1 1.27641e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12098 | 0.12098 | 0.12098 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038493 | 0.0038493 | 0.0038493 | 0.0 | 2.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.10 Other | | 0.01152 | | | 8.44 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5277 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5277 -390.48116 -390.48116 0.48281645 -2.618643 1.7802417 2.2868507 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 5277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5277 -390.48116 -390.48116 0.48281645 -2.618643 1.7802417 2.2868507 -390.48116 0 5300 -390.48116 -390.48116 -0.041659 -0.081158297 -0.028963918 -0.014854785 -390.48116 0 5400 -390.48116 -390.48116 -0.050572206 -0.037557608 -0.057942955 -0.056216055 -390.48116 0 5500 -390.48116 -390.48116 -0.0010369042 -0.00010010884 -0.00096242981 -0.0020481739 -390.48116 0 5600 -390.48116 -390.48116 6.2811672e-05 8.1405153e-05 5.0510931e-05 5.6518932e-05 -390.48116 0 5700 -390.48116 -390.48116 -1.4943571e-10 -9.6418121e-09 -9.1765095e-09 1.8370015e-08 -390.48116 0 5800 -390.48116 -390.48116 -1.6001525e-08 -1.7545217e-08 -2.0683286e-08 -9.7760718e-09 -390.48116 0 5900 -390.48116 -390.48116 1.3022453e-08 1.0959111e-08 1.0985113e-08 1.7123135e-08 -390.48116 0 5917 -390.48116 -390.48116 2.7245906e-09 -2.4085847e-10 -5.383854e-10 8.9530157e-09 -390.48116 0 Loop time of 0.582125 on 1 procs for 640 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481159327 -390.481159501 -390.481159501 Force two-norm initial, final = 0.00481031 1.28205e-11 Force max component initial, final = 0.00311458 1.06486e-11 Final line search alpha, max atom move = 1 1.06486e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4822 | 0.4822 | 0.4822 | 0.0 | 82.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 4.63 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.07222 | | | 12.41 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5917 -390.48116 -390.48116 0.14696575 -3.0506219 1.7572584 1.7342607 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 5917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5917 -390.48116 -390.48116 0.14696575 -3.0506219 1.7572584 1.7342607 -390.48116 0 6000 -390.48116 -390.48116 -0.050307934 -0.057068463 -0.050156109 -0.043699228 -390.48116 0 6100 -390.48116 -390.48116 -0.029604452 -0.013776272 -0.067111834 -0.0079252494 -390.48116 0 6200 -390.48116 -390.48116 -0.012626026 -0.037814919 0.0036526932 -0.0037158531 -390.48116 0 6300 -390.48116 -390.48116 -7.5293584e-05 0.0001511694 -0.00012266819 -0.00025438196 -390.48116 0 6387 -390.48116 -390.48116 9.3267639e-07 -2.3806416e-07 1.7681752e-06 1.2679181e-06 -390.48116 0 Loop time of 0.415208 on 1 procs for 470 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481160367 -390.481160492 -390.481160492 Force two-norm initial, final = 0.00478809 2.45886e-08 Force max component initial, final = 0.00362838 5.90104e-09 Final line search alpha, max atom move = 1 5.90104e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36885 | 0.36885 | 0.36885 | 0.0 | 88.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.03439 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6387 -390.48116 -390.48116 -0.030285019 1.5859119 -0.87753707 -0.79922984 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 6387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6387 -390.48116 -390.48116 -0.030285019 1.5859119 -0.87753707 -0.79922984 -390.48116 0 6400 -390.48116 -390.48116 0.020689583 -0.04077159 0.015734389 0.08710595 -390.48116 0 6500 -390.48116 -390.48116 0.0023176792 0.002056306 0.0033331409 0.0015635909 -390.48116 0 6600 -390.48116 -390.48116 0.0042302355 0.0016094305 0.01408912 -0.0030078434 -390.48116 0 6700 -390.48116 -390.48116 0.00076738666 0.0019467565 0.0012450734 -0.00088966999 -390.48116 0 6800 -390.48116 -390.48116 6.643405e-06 -7.1432443e-05 -4.9649476e-05 0.00014101213 -390.48116 0 6900 -390.48116 -390.48116 -9.7835932e-10 9.5802302e-10 -3.63187e-09 -2.6123097e-10 -390.48116 0 7000 -390.48116 -390.48116 1.1143745e-08 8.9048747e-09 3.5127749e-08 -1.0601388e-08 -390.48116 0 7100 -390.48116 -390.48116 -3.4814675e-09 -3.9892626e-09 -3.5326857e-09 -2.9224543e-09 -390.48116 0 7117 -390.48116 -390.48116 3.0212005e-10 3.286941e-10 4.81309e-10 9.6357041e-11 -390.48116 0 Loop time of 0.657525 on 1 procs for 730 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 = -390.481157634 -390.481157662 -390.481157662 Force two-norm initial, final = 0.00241063 1.03415e-12 Force max component initial, final = 0.00188627 5.72465e-13 Final line search alpha, max atom move = 1 5.72465e-13 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 2.67 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.11 Other | | 0.05339 | | | 8.12 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7117 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7117 -390.48116 -390.48116 -0.10679877 1.4707615 -0.87585174 -0.91530606 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 7117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7117 -390.48116 -390.48116 -0.10679877 1.4707615 -0.87585174 -0.91530606 -390.48116 0 7200 -390.48116 -390.48116 -0.0034529467 -0.012570778 0.0019883698 0.00022356761 -390.48116 0 7300 -390.48116 -390.48116 -0.0018527291 -0.0029337124 0.00094604564 -0.0035705206 -390.48116 0 7400 -390.48116 -390.48116 -0.0016522642 -0.0018771067 -0.002923719 -0.00015596672 -390.48116 0 7435 -390.48116 -390.48116 0.00017889077 6.9038594e-05 0.00022185918 0.00024577453 -390.48116 0 Loop time of 0.279501 on 1 procs for 318 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481159467 -390.481159501 -390.481159501 Force two-norm initial, final = 0.00237361 4.67046e-07 Force max component initial, final = 0.00174931 2.92322e-07 Final line search alpha, max atom move = 1 2.92322e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24831 | 0.24831 | 0.24831 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077264 | 0.0077264 | 0.0077264 | 0.0 | 2.76 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.11 Other | | 0.02311 | | | 8.27 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7435 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7435 -390.48116 -390.48116 0.090569238 -0.6934342 0.44015556 0.52498635 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 7435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7435 -390.48116 -390.48116 0.090569238 -0.6934342 0.44015556 0.52498635 -390.48116 0 7500 -390.48116 -390.48116 0.013075465 0.019523843 0.0024936665 0.017208885 -390.48116 0 7600 -390.48116 -390.48116 1.1797669e-06 7.4687298e-06 -5.3285057e-07 -3.3965785e-06 -390.48116 0 7700 -390.48116 -390.48116 5.320074e-08 -1.5160741e-07 7.4173577e-08 2.3703605e-07 -390.48116 0 7800 -390.48116 -390.48116 -7.2937256e-09 -9.0731349e-09 -9.4042848e-09 -3.403757e-09 -390.48116 0 7900 -390.48116 -390.48116 2.9202322e-09 -1.4514138e-09 6.4566095e-10 9.5664494e-09 -390.48116 0 7923 -390.48116 -390.48116 5.5221082e-09 5.920816e-09 6.6259388e-09 4.0195698e-09 -390.48116 0 Loop time of 0.433183 on 1 procs for 488 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157985 -390.481157995 -390.481157995 Force two-norm initial, final = 0.0011945 1.20708e-11 Force max component initial, final = 0.000824764 7.88083e-12 Final line search alpha, max atom move = 1 7.88083e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38493 | 0.38493 | 0.38493 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011787 | 0.011787 | 0.011787 | 0.0 | 2.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.12 Other | | 0.03588 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7923 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -390.48116 -390.48116 0.025245014 -0.77382407 0.4398288 0.40973032 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 7923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7923 -390.48116 -390.48116 0.025245014 -0.77382407 0.4398288 0.40973032 -390.48116 0 8000 -390.48116 -390.48116 7.6886462e-05 0.00045303044 0.00038945152 -0.00061182258 -390.48116 0 8100 -390.48116 -390.48116 1.4243262e-05 -1.3095588e-05 -9.6629768e-05 0.00015245514 -390.48116 0 8200 -390.48116 -390.48116 5.5564897e-06 5.0854504e-06 6.6239022e-06 4.9601166e-06 -390.48116 0 8300 -390.48116 -390.48116 -3.3282769e-09 1.8356649e-08 -9.9303062e-09 -1.8411174e-08 -390.48116 0 8400 -390.48116 -390.48116 -1.4254493e-08 1.4672428e-08 -2.9008228e-08 -2.8427678e-08 -390.48116 0 8433 -390.48116 -390.48116 2.5499505e-10 -1.014022e-09 1.8388711e-09 -5.9863996e-11 -390.48116 0 Loop time of 0.53659 on 1 procs for 510 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157655 -390.481157662 -390.481157662 Force two-norm initial, final = 0.0011962 4.35041e-12 Force max component initial, final = 0.00092038 2.18714e-12 Final line search alpha, max atom move = 1 2.18714e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47095 | 0.47095 | 0.47095 | 0.0 | 87.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012179 | 0.012179 | 0.012179 | 0.0 | 2.27 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.09 Other | | 0.05289 | | | 9.86 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8433 -390.48116 -390.48116 0.029086812 -0.77617888 0.44177886 0.42166046 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 8433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8433 -390.48116 -390.48116 0.029086812 -0.77617888 0.44177886 0.42166046 -390.48116 0 8500 -390.48116 -390.48116 -0.0023815167 -0.0019948403 -0.0017181335 -0.0034315764 -390.48116 0 8600 -390.48116 -390.48116 -0.00078123249 -0.0010093796 0.0001430212 -0.0014773391 -390.48116 0 8653 -390.48116 -390.48116 0.00082239525 0.00024430012 0.0018231494 0.00039973628 -390.48116 0 Loop time of 0.312473 on 1 procs for 220 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48115849 -390.481158498 -390.481158498 Force two-norm initial, final = 0.00120417 2.28259e-06 Force max component initial, final = 0.000923181 2.16844e-06 Final line search alpha, max atom move = 1 2.16844e-06 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2773 | 0.2773 | 0.2773 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017809 | 0.017809 | 0.017809 | 0.0 | 5.70 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.07 Other | | 0.01709 | | | 5.47 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8653 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8653 -390.48116 -390.48116 -0.022357031 0.37903481 -0.22037137 -0.22573454 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 8653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8653 -390.48116 -390.48116 -0.022357031 0.37903481 -0.22037137 -0.22573454 -390.48116 0 8700 -390.48116 -390.48116 0.00015829525 0.00031169051 0.00050210348 -0.00033890824 -390.48116 0 8800 -390.48116 -390.48116 1.9062258e-05 -4.4901095e-05 6.6383957e-05 3.5703912e-05 -390.48116 0 8900 -390.48116 -390.48116 5.3517612e-06 6.2283754e-06 4.4887133e-06 5.3381948e-06 -390.48116 0 9000 -390.48116 -390.48116 5.5304754e-09 -2.9385197e-09 3.8198928e-09 1.5710053e-08 -390.48116 0 9100 -390.48116 -390.48116 -1.047975e-09 4.0291404e-09 -1.6515562e-08 9.3424964e-09 -390.48116 0 9200 -390.48116 -390.48116 3.2035842e-09 8.732381e-09 -3.6929084e-09 4.5712801e-09 -390.48116 0 9300 -390.48116 -390.48116 -6.7475828e-10 5.1068453e-10 -1.5464136e-09 -9.8854578e-10 -390.48116 0 9333 -390.48116 -390.48116 6.2942651e-10 3.3464203e-09 1.7045682e-09 -3.162709e-09 -390.48116 0 Loop time of 0.580779 on 1 procs for 680 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.48115793 -390.481157932 -390.481157932 Force two-norm initial, final = 0.00060164 6.27997e-12 Force max component initial, final = 0.000450821 3.9802e-12 Final line search alpha, max atom move = 1 3.9802e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51583 | 0.51583 | 0.51583 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015994 | 0.015994 | 0.015994 | 0.0 | 2.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.11 Other | | 0.04818 | | | 8.30 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9333 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9333 -390.48116 -390.48116 -0.0061499693 0.39827839 -0.21969659 -0.19703171 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 9333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9333 -390.48116 -390.48116 -0.0061499693 0.39827839 -0.21969659 -0.19703171 -390.48116 0 9400 -390.48116 -390.48116 0.0017423374 0.0017751165 0.001730595 0.0017213007 -390.48116 0 9500 -390.48116 -390.48116 2.4157149e-05 5.0195577e-06 2.0147648e-05 4.7304242e-05 -390.48116 0 9600 -390.48116 -390.48116 2.1682089e-07 4.6536857e-07 -5.7428692e-07 7.5938103e-07 -390.48116 0 9700 -390.48116 -390.48116 5.1771378e-09 1.2038433e-08 5.6035723e-09 -2.1105918e-09 -390.48116 0 9800 -390.48116 -390.48116 5.3004316e-09 -4.613793e-09 -1.9198527e-09 2.243494e-08 -390.48116 0 9842 -390.48116 -390.48116 8.781894e-10 -1.4357077e-10 -2.8202476e-10 3.0601637e-09 -390.48116 0 Loop time of 0.449867 on 1 procs for 509 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 = -390.481157661 -390.481157662 -390.481157662 Force two-norm initial, final = 0.000603903 4.46502e-12 Force max component initial, final = 0.000473709 3.63973e-12 Final line search alpha, max atom move = 1 3.63973e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39917 | 0.39917 | 0.39917 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012195 | 0.012195 | 0.012195 | 0.0 | 2.71 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.11 Other | | 0.03792 | | | 8.43 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9842 -390.48116 -390.48116 0.0029664154 0.40791731 -0.21843291 -0.18058516 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 9842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9842 -390.48116 -390.48116 0.0029664154 0.40791731 -0.21843291 -0.18058516 -390.48116 0 9900 -390.48116 -390.48116 0.0042276526 0.0069717126 0.0043648417 0.0013464034 -390.48116 0 10000 -390.48116 -390.48116 6.8829772e-05 4.095445e-05 6.9309212e-05 9.6225655e-05 -390.48116 0 10095 -390.48116 -390.48116 -1.9838278e-07 -2.224553e-07 -1.4966172e-07 -2.2303134e-07 -390.48116 0 Loop time of 0.429989 on 1 procs for 253 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157683 -390.481157684 -390.481157684 Force two-norm initial, final = 0.000604946 2.09294e-09 Force max component initial, final = 0.000485173 5.23631e-10 Final line search alpha, max atom move = 1 5.23631e-10 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38831 | 0.38831 | 0.38831 | 0.0 | 90.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061111 | 0.0061111 | 0.0061111 | 0.0 | 1.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.06 Other | | 0.03528 | | | 8.20 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10095 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10095 -390.48116 -390.48116 0.0014863438 -0.19940419 0.10970331 0.094159914 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 10095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10095 -390.48116 -390.48116 0.0014863438 -0.19940419 0.10970331 0.094159914 -390.48116 0 10100 -390.48116 -390.48116 -0.022163381 -0.01717108 -0.021564304 -0.027754758 -390.48116 0 10200 -390.48116 -390.48116 -4.4822609e-05 -2.5628431e-05 -6.8119761e-05 -4.0719635e-05 -390.48116 0 10300 -390.48116 -390.48116 -1.8828875e-07 -2.9542903e-06 1.7583632e-06 6.3106091e-07 -390.48116 0 10400 -390.48116 -390.48116 1.1026676e-09 2.3337618e-09 -1.0628365e-09 2.0370775e-09 -390.48116 0 10460 -390.48116 -390.48116 5.3933665e-09 1.5826496e-08 7.5053177e-09 -7.1517139e-09 -390.48116 0 Loop time of 0.701944 on 1 procs for 365 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157637 -390.481157637 -390.481157637 Force two-norm initial, final = 0.000300285 2.26058e-11 Force max component initial, final = 0.00023717 1.88239e-11 Final line search alpha, max atom move = 1 1.88239e-11 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60852 | 0.60852 | 0.60852 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 3.05 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.07155 | | | 10.19 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10460 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10460 -390.48116 -390.48116 -0.0041019344 -0.208741 0.10879055 0.087644643 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 10460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10460 -390.48116 -390.48116 -0.0041019344 -0.208741 0.10879055 0.087644643 -390.48116 0 10500 -390.48116 -390.48116 -0.016586194 -0.01006399 -0.028431481 -0.01126311 -390.48116 0 10600 -390.48116 -390.48116 -4.6681255e-05 -1.3452259e-05 -3.8589754e-05 -8.8001753e-05 -390.48116 0 10624 -390.48116 -390.48116 -4.648688e-05 -8.5454708e-05 -5.1145098e-05 -2.860834e-06 -390.48116 0 Loop time of 0.314192 on 1 procs for 164 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157662 -390.481157662 -390.481157662 Force two-norm initial, final = 0.000305607 1.59584e-07 Force max component initial, final = 0.000248275 1.01639e-07 Final line search alpha, max atom move = 1 1.01639e-07 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29596 | 0.29596 | 0.29596 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043638 | 0.0043638 | 0.0043638 | 0.0 | 1.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.06 Other | | 0.01366 | | | 4.35 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10624 -390.48116 -390.48116 0.0016590267 0.10398944 -0.054507102 -0.044505259 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 10624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10624 -390.48116 -390.48116 0.0016590267 0.10398944 -0.054507102 -0.044505259 -390.48116 0 10700 -390.48116 -390.48116 -3.2672031e-06 4.0649807e-05 1.2436465e-05 -6.2887882e-05 -390.48116 0 10797 -390.48116 -390.48116 2.1004748e-09 7.6328746e-08 3.8629758e-08 -1.0865708e-07 -390.48116 0 Loop time of 0.209814 on 1 procs for 173 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157641 -390.481157641 -390.481157641 Force two-norm initial, final = 0.000152769 2.20162e-10 Force max component initial, final = 0.000123684 1.29236e-10 Final line search alpha, max atom move = 1 1.29236e-10 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19169 | 0.19169 | 0.19169 | 0.0 | 91.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043588 | 0.0043588 | 0.0043588 | 0.0 | 2.08 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.09 Other | | 0.01352 | | | 6.44 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10797 -390.48116 -390.48116 0.0022827355 0.10444773 -0.054363047 -0.043236474 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 10797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10797 -390.48116 -390.48116 0.0022827355 0.10444773 -0.054363047 -0.043236474 -390.48116 0 10800 -390.48116 -390.48116 -0.0081783631 -0.0044740883 0.08296859 -0.10302959 -390.48116 0 10900 -390.48116 -390.48116 1.6957166e-05 -0.00017465691 0.0001079797 0.00011754871 -390.48116 0 10993 -390.48116 -390.48116 -1.692947e-07 -2.5251531e-07 -8.4532054e-08 -1.7083674e-07 -390.48116 0 Loop time of 0.17706 on 1 procs for 196 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157637 -390.481157637 -390.481157637 Force two-norm initial, final = 0.000152624 9.55476e-10 Force max component initial, final = 0.000124229 3.0034e-10 Final line search alpha, max atom move = 1 3.0034e-10 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15677 | 0.15677 | 0.15677 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049152 | 0.0049152 | 0.0049152 | 0.0 | 2.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.11 Other | | 0.01514 | | | 8.55 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10993 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10993 -390.48116 -390.48116 0.00061720233 0.10156542 -0.054659594 -0.045054223 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 10993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10993 -390.48116 -390.48116 0.00061720233 0.10156542 -0.054659594 -0.045054223 -390.48116 0 11000 -390.48116 -390.48116 0.0047891293 0.003210428 0.0071951531 0.0039618069 -390.48116 0 11100 -390.48116 -390.48116 5.3116868e-05 0.00016269793 3.7277779e-05 -4.0625106e-05 -390.48116 0 11200 -390.48116 -390.48116 2.3115438e-07 3.4580426e-07 8.0733302e-07 -4.5967414e-07 -390.48116 0 11300 -390.48116 -390.48116 1.7001857e-08 1.9770059e-08 1.105249e-08 2.0183023e-08 -390.48116 0 11400 -390.48116 -390.48116 8.653731e-10 -5.4757438e-10 3.0026952e-09 1.4099853e-10 -390.48116 0 11447 -390.48116 -390.48116 -8.1788858e-10 1.2554769e-09 -1.7850374e-09 -1.9241053e-09 -390.48116 0 Loop time of 0.478594 on 1 procs for 454 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157652 -390.481157652 -390.481157652 Force two-norm initial, final = 0.000150842 3.61212e-12 Force max component initial, final = 0.000120801 2.28851e-12 Final line search alpha, max atom move = 1 2.28851e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 2.38 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.09 Other | | 0.05166 | | | 10.79 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11447 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11447 -390.48116 -390.48116 2.7915171e-05 -0.050320723 0.027377753 0.023026716 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 11447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11447 -390.48116 -390.48116 2.7915171e-05 -0.050320723 0.027377753 0.023026716 -390.48116 0 11500 -390.48116 -390.48116 0.0022506302 0.0032880758 0.0019373151 0.0015264998 -390.48116 0 11600 -390.48116 -390.48116 -2.8743354e-05 -6.4719756e-05 -6.4778426e-05 4.326812e-05 -390.48116 0 11700 -390.48116 -390.48116 -8.1956265e-08 -2.6134647e-06 1.0451915e-06 1.3224044e-06 -390.48116 0 11800 -390.48116 -390.48116 -1.0870492e-08 4.4517091e-09 -1.986334e-10 -3.6864553e-08 -390.48116 0 11836 -390.48116 -390.48116 -2.8539215e-08 -3.3269903e-08 -3.320633e-08 -1.9141413e-08 -390.48116 0 Loop time of 0.337461 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157642 -390.481157642 -390.481157642 Force two-norm initial, final = 7.52421e-05 6.56044e-11 Force max component initial, final = 5.9851e-05 3.95709e-11 Final line search alpha, max atom move = 1 3.95709e-11 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29934 | 0.29934 | 0.29934 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093634 | 0.0093634 | 0.0093634 | 0.0 | 2.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.11 Other | | 0.02831 | | | 8.39 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11836 -390.48116 -390.48116 -0.00060302234 -0.051243782 0.027284603 0.022150112 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 11836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11836 -390.48116 -390.48116 -0.00060302234 -0.051243782 0.027284603 0.022150112 -390.48116 0 11900 -390.48116 -390.48116 -0.00016183889 0.00011937145 -0.00034974037 -0.00025514774 -390.48116 0 12000 -390.48116 -390.48116 -3.3920665e-07 2.1747887e-07 -1.61704e-07 -1.0733948e-06 -390.48116 0 12100 -390.48116 -390.48116 1.0963655e-09 1.6413554e-08 -7.5719754e-10 -1.236726e-08 -390.48116 0 12192 -390.48116 -390.48116 2.6228738e-09 2.7874826e-09 2.661813e-09 2.4193257e-09 -390.48116 0 Loop time of 0.306262 on 1 procs for 356 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 = -390.481157637 -390.481157637 -390.481157637 Force two-norm initial, final = 7.56639e-05 5.75042e-12 Force max component initial, final = 6.09489e-05 3.31541e-12 Final line search alpha, max atom move = 1 3.31541e-12 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27203 | 0.27203 | 0.27203 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084131 | 0.0084131 | 0.0084131 | 0.0 | 2.75 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.11 Other | | 0.02541 | | | 8.30 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12192 -390.48116 -390.48116 -0.0010646674 -0.051966422 0.027198594 0.021573826 -390.48116 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: 3610 ave 3610 max 3610 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 = 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 : 12192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12192 -390.48116 -390.48116 -0.0010646674 -0.051966422 0.027198594 0.021573826 -390.48116 0 12200 -390.48116 -390.48116 -0.0001953029 -0.00084608237 0.001416465 -0.0011562914 -390.48116 0 12300 -390.48116 -390.48116 -7.1989965e-05 -0.00013211272 -6.5352127e-05 -1.8505046e-05 -390.48116 0 12374 -390.48116 -390.48116 -3.9047547e-07 -2.838858e-06 -5.2704635e-07 2.1944779e-06 -390.48116 0 Loop time of 0.15826 on 1 procs for 182 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.481157637 -390.481157637 -390.481157637 Force two-norm initial, final = 7.60607e-05 4.35537e-09 Force max component initial, final = 6.18084e-05 3.37651e-09 Final line search alpha, max atom move = 1 3.37651e-09 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14056 | 0.14056 | 0.14056 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043209 | 0.0043209 | 0.0043209 | 0.0 | 2.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.11 Other | | 0.01317 | | | 8.32 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:13 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 Created orthogonal box = (0 0 0) to (4.93977 2.85198 135.06) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58635 5.70395 6.98588 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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 -389.79827 -389.79827 2444.1903 -353.56558 -353.56558 8039.702 -389.79827 0 100 -390.51912 -390.51912 24.37319 17.603234 55.378478 0.13785723 -390.51912 0 200 -390.53411 -390.53411 148.49591 -188.08747 212.34161 421.2336 -390.53411 0 300 -390.53742 -390.53742 -12.887927 -0.30265956 -3.5988551 -34.762266 -390.53742 0 400 -390.53765 -390.53765 -5.1280542 7.9605726 -17.913982 -5.4307528 -390.53765 0 500 -390.53773 -390.53773 0.53552275 2.0668224 1.3319794 -1.7922335 -390.53773 0 600 -390.53774 -390.53774 -0.25264509 -1.4435348 0.57384292 0.11175659 -390.53774 0 700 -390.53775 -390.53775 0.17199929 -0.37118546 0.53237579 0.35480755 -390.53775 0 800 -390.53775 -390.53775 -0.54124572 -0.57215596 -0.66288833 -0.38869285 -390.53775 0 900 -390.53775 -390.53775 0.00043599993 -6.877113e-05 -0.0002613697 0.0016381406 -390.53775 0 1000 -390.53775 -390.53775 9.7320416e-05 8.9024394e-05 0.0015246728 -0.001321736 -390.53775 0 1100 -390.53775 -390.53775 -1.931227e-07 2.8066997e-06 2.2507199e-06 -5.6367877e-06 -390.53775 0 1200 -390.53775 -390.53775 4.2736388e-06 4.5273558e-06 4.0241445e-06 4.2694163e-06 -390.53775 0 1300 -390.53775 -390.53775 1.9072852e-10 4.6138699e-09 -6.4932586e-09 2.4515743e-09 -390.53775 0 1400 -390.53775 -390.53775 2.4246008e-08 2.5506126e-08 1.1614794e-08 3.5617106e-08 -390.53775 0 1441 -390.53775 -390.53775 -4.7639365e-09 1.4843895e-09 -8.8306691e-09 -6.9455298e-09 -390.53775 0 Loop time of 2.09314 on 1 procs for 1441 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.798269496 -390.537748291 -390.537748291 Force two-norm initial, final = 10.4005 1.61069e-11 Force max component initial, final = 9.54794 1.05266e-11 Final line search alpha, max atom move = 1 1.05266e-11 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 73.90 Neigh | 0.30442 | 0.30442 | 0.30442 | 0.0 | 14.54 Comm | 0.059952 | 0.059952 | 0.059952 | 0.0 | 2.86 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1816 | | | 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: 15519 ave 15519 max 15519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15519 Ave neighs/atom = 133.784 Neighbor list builds = 332 Dangerous builds = 211 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 : 1441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441 -390.50933 -390.50933 -748.65693 -579.9413 -587.85575 -1078.1737 -390.50933 0 1500 -390.75037 -390.75037 -0.66337588 -26.067712 -38.046803 62.124387 -390.75037 0 1600 -390.76661 -390.76661 -19.893957 -25.161528 30.964759 -65.485102 -390.76661 0 1700 -390.77434 -390.77434 9.4687221 11.579581 -8.4505924 25.277178 -390.77434 0 1800 -390.7744 -390.7744 -3.853098 -4.9100852 -2.6516305 -3.9975782 -390.7744 0 1900 -390.77441 -390.77441 0.024895165 -0.072397371 0.10280346 0.044279408 -390.77441 0 2000 -390.77441 -390.77441 0.061400149 0.34659005 -0.24217795 0.079788351 -390.77441 0 2100 -390.77441 -390.77441 0.17902131 0.25898011 0.032537971 0.24554585 -390.77441 0 2200 -390.77441 -390.77441 -0.0055369645 -0.087736896 -4.4061377e-05 0.071170064 -390.77441 0 2300 -390.77441 -390.77441 0.040661567 0.010854683 0.05504206 0.056087959 -390.77441 0 2322 -390.77441 -390.77441 0.0083870263 0.0082159603 0.011588604 0.0053565143 -390.77441 0 Loop time of 1.35775 on 1 procs for 881 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.509332793 -390.774412569 -390.774412569 Force two-norm initial, final = 1.78384 2.02901e-05 Force max component initial, final = 1.28504 1.37653e-05 Final line search alpha, max atom move = 1 1.37653e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 77.69 Neigh | 0.13216 | 0.13216 | 0.13216 | 0.0 | 9.73 Comm | 0.048253 | 0.048253 | 0.048253 | 0.0 | 3.55 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1223 | | | 9.01 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: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 244 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322 -390.54918 -390.54918 312.41003 65.283007 64.998412 806.94866 -390.54918 0 2400 -390.55289 -390.55289 -1.7504519 -35.850476 14.459315 16.139805 -390.55289 0 2500 -390.55307 -390.55307 1.7460332 2.8526362 2.0926321 0.29283114 -390.55307 0 2600 -390.55308 -390.55308 -0.53143247 -0.38665092 -0.15806066 -1.0495858 -390.55308 0 2700 -390.55308 -390.55308 0.18517794 0.24470198 0.10130112 0.20953072 -390.55308 0 2800 -390.55308 -390.55308 -0.1188548 -0.10269805 -0.091464895 -0.16240145 -390.55308 0 2900 -390.55308 -390.55308 -0.012968481 0.019676057 -0.058271001 -0.00031049771 -390.55308 0 3000 -390.55308 -390.55308 -0.011657829 -0.015270398 -0.006053568 -0.013649521 -390.55308 0 3070 -390.55308 -390.55308 -0.0022180749 -0.0018443584 -0.0023891959 -0.0024206703 -390.55308 0 Loop time of 0.864897 on 1 procs for 748 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.549179214 -390.553076753 -390.553076753 Force two-norm initial, final = 0.970276 5.56296e-06 Force max component initial, final = 0.958551 2.87415e-06 Final line search alpha, max atom move = 1 2.87415e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69681 | 0.69681 | 0.69681 | 0.0 | 80.57 Neigh | 0.063173 | 0.063173 | 0.063173 | 0.0 | 7.30 Comm | 0.025411 | 0.025411 | 0.025411 | 0.0 | 2.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.0785 | | | 9.08 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: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 129 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3070 -390.40985 -390.40985 406.78019 -429.6975 426.43275 1223.6053 -390.40985 0 3100 -390.42043 -390.42043 -40.386632 -56.04395 -38.067405 -27.048543 -390.42043 0 3200 -390.42134 -390.42134 -4.5651173 -14.820623 2.7511449 -1.6258744 -390.42134 0 3300 -390.42136 -390.42136 0.33615128 -0.25005983 0.054360441 1.2041532 -390.42136 0 3400 -390.42136 -390.42136 0.16053352 0.34523811 0.068951215 0.067411226 -390.42136 0 3500 -390.42136 -390.42136 0.001613198 0.0075118747 -0.012557283 0.0098850028 -390.42136 0 3600 -390.42136 -390.42136 -3.0985328e-05 0.0035714652 0.00099079234 -0.0046552135 -390.42136 0 3700 -390.42136 -390.42136 -2.2172619e-05 0.0005670532 -0.0010382505 0.00040467944 -390.42136 0 3703 -390.42136 -390.42136 -0.0034184909 -0.0040827091 0.0025658814 -0.008738645 -390.42136 0 Loop time of 1.19085 on 1 procs for 633 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.409853193 -390.421363067 -390.421363067 Force two-norm initial, final = 1.65035 1.2016e-05 Force max component initial, final = 1.4542 1.03796e-05 Final line search alpha, max atom move = 1 1.03796e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 86.02 Neigh | 0.047822 | 0.047822 | 0.047822 | 0.0 | 4.02 Comm | 0.020887 | 0.020887 | 0.020887 | 0.0 | 1.75 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.0968 | | | 8.13 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: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3703 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3703 -390.42133 -390.42133 -1.2701863 -2.1985361 -0.073910691 -1.538112 -390.42133 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: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 3703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3703 -390.42133 -390.42133 -1.2701863 -2.1985361 -0.073910691 -1.538112 -390.42133 0 3800 -390.42133 -390.42133 0.012241515 0.014863946 0.0079038623 0.013956736 -390.42133 0 3900 -390.42133 -390.42133 0.00070333313 0.0012906541 0.00058822341 0.00023112187 -390.42133 0 4000 -390.42133 -390.42133 3.2684821e-05 2.3058405e-05 6.9312451e-05 5.6836067e-06 -390.42133 0 4100 -390.42133 -390.42133 2.7654516e-07 3.736558e-06 3.337482e-06 -6.2444045e-06 -390.42133 0 4154 -390.42133 -390.42133 5.3233994e-09 -2.0913906e-09 4.0451959e-10 1.7657069e-08 -390.42133 0 Loop time of 0.671774 on 1 procs for 451 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421327955 -390.421328017 -390.421328017 Force two-norm initial, final = 0.00327689 6.34042e-11 Force max component initial, final = 0.00261419 2.09953e-11 Final line search alpha, max atom move = 1 2.09953e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59902 | 0.59902 | 0.59902 | 0.0 | 89.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 3.87 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.06 Other | | 0.04623 | | | 6.88 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: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4154 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4154 -390.42131 -390.42131 -0.53721705 -0.90206688 -0.043238154 -0.66634612 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 4154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4154 -390.42131 -390.42131 -0.53721705 -0.90206688 -0.043238154 -0.66634612 -390.42131 0 4200 -390.42131 -390.42131 -0.03262964 -0.022529608 -0.039629743 -0.03572957 -390.42131 0 4300 -390.42131 -390.42131 -0.00011568597 0.00023631676 -0.00035233642 -0.00023103827 -390.42131 0 4400 -390.42131 -390.42131 3.4613333e-06 2.7500037e-06 7.0039106e-06 6.3008563e-07 -390.42131 0 4495 -390.42131 -390.42131 2.9608093e-08 2.2922429e-08 6.4737736e-08 1.1641145e-09 -390.42131 0 Loop time of 0.320717 on 1 procs for 341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421312219 -390.421312256 -390.421312256 Force two-norm initial, final = 0.00145818 8.76444e-11 Force max component initial, final = 0.00107261 7.69767e-11 Final line search alpha, max atom move = 1 7.69767e-11 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28421 | 0.28421 | 0.28421 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083573 | 0.0083573 | 0.0083573 | 0.0 | 2.61 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.10 Other | | 0.02776 | | | 8.65 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4495 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4495 -390.42132 -390.42132 0.1756664 0.3667556 -0.0070992081 0.16734282 -390.42132 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 4495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4495 -390.42132 -390.42132 0.1756664 0.3667556 -0.0070992081 0.16734282 -390.42132 0 4500 -390.42132 -390.42132 -0.0491256 -0.10466316 -0.068809156 0.026095519 -390.42132 0 4600 -390.42132 -390.42132 -0.00042810239 -0.0010269389 0.0014527571 -0.0017101253 -390.42132 0 4700 -390.42132 -390.42132 4.1188297e-05 8.2844739e-05 -6.8837598e-05 0.00010955775 -390.42132 0 4800 -390.42132 -390.42132 -3.7329267e-06 -6.8442756e-06 4.9151893e-06 -9.2696937e-06 -390.42132 0 4873 -390.42132 -390.42132 1.3124939e-08 7.9478673e-09 3.4025652e-08 -2.5987014e-09 -390.42132 0 Loop time of 0.346728 on 1 procs for 378 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421315685 -390.421315719 -390.421315719 Force two-norm initial, final = 0.000750884 2.87035e-10 Force max component initial, final = 0.000436092 7.73684e-11 Final line search alpha, max atom move = 1 7.73684e-11 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30713 | 0.30713 | 0.30713 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089653 | 0.0089653 | 0.0089653 | 0.0 | 2.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.11 Other | | 0.03018 | | | 8.70 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4873 -390.42131 -390.42131 -0.17684731 -0.3584973 0.0022931488 -0.17433778 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 4873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4873 -390.42131 -390.42131 -0.17684731 -0.3584973 0.0022931488 -0.17433778 -390.42131 0 4900 -390.42131 -390.42131 -0.0041289245 -0.0022571563 0.0001818643 -0.010311482 -390.42131 0 5000 -390.42131 -390.42131 -0.0034250125 0.0015287767 -0.011047447 -0.00075636767 -390.42131 0 5100 -390.42131 -390.42131 -1.2899586e-06 3.7021499e-06 -1.0030352e-05 2.4583259e-06 -390.42131 0 5110 -390.42131 -390.42131 2.7131882e-06 -8.3096655e-06 1.364154e-05 2.8076904e-06 -390.42131 0 Loop time of 0.215631 on 1 procs for 237 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 = -390.421311576 -390.421311585 -390.421311585 Force two-norm initial, final = 0.000562605 2.50401e-08 Force max component initial, final = 0.000426273 1.62205e-08 Final line search alpha, max atom move = 1 1.62205e-08 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19139 | 0.19139 | 0.19139 | 0.0 | 88.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 2.55 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.11 Other | | 0.01844 | | | 8.55 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5110 -390.42131 -390.42131 -0.00047237661 -0.0099748216 0.0044070721 0.0041506197 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 5110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5110 -390.42131 -390.42131 -0.00047237661 -0.0099748216 0.0044070721 0.0041506197 -390.42131 0 5200 -390.42131 -390.42131 0.0030525657 0.012225012 -0.0015085837 -0.0015587315 -390.42131 0 5300 -390.42131 -390.42131 0.0009465163 0.00057155702 0.0015496889 0.000718303 -390.42131 0 5400 -390.42131 -390.42131 4.137643e-05 4.5876036e-05 3.0549872e-05 4.7703381e-05 -390.42131 0 5500 -390.42131 -390.42131 -6.6229314e-08 3.4279177e-06 -3.9363589e-06 3.0975332e-07 -390.42131 0 5600 -390.42131 -390.42131 2.0899207e-08 -5.387795e-08 1.5583692e-07 -3.9261351e-08 -390.42131 0 5660 -390.42131 -390.42131 4.2095483e-10 -5.1850671e-10 1.1556698e-09 6.2570137e-10 -390.42131 0 Loop time of 0.476088 on 1 procs for 550 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 = -390.421312248 -390.421312256 -390.421312256 Force two-norm initial, final = 0.000280548 2.68765e-12 Force max component initial, final = 8.09875e-05 1.37415e-12 Final line search alpha, max atom move = 1 1.37415e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.424 | 0.424 | 0.424 | 0.0 | 89.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 2.57 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.10 Other | | 0.0393 | | | 8.26 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5660 -390.42131 -390.42131 -0.030306159 -0.041374291 -0.00057388732 -0.048970298 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 5660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5660 -390.42131 -390.42131 -0.030306159 -0.041374291 -0.00057388732 -0.048970298 -390.42131 0 5700 -390.42131 -390.42131 -0.00046157203 0.00019334047 -0.00077917198 -0.00079888459 -390.42131 0 5800 -390.42131 -390.42131 -1.7332689e-05 -1.0373735e-05 -7.4103428e-05 3.2479098e-05 -390.42131 0 5811 -390.42131 -390.42131 1.9934891e-05 4.6996251e-06 1.9847201e-05 3.5257845e-05 -390.42131 0 Loop time of 0.144194 on 1 procs for 151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311316 -390.421311318 -390.421311318 Force two-norm initial, final = 0.000160755 6.22125e-08 Force max component initial, final = 5.82284e-05 4.19235e-08 Final line search alpha, max atom move = 1 4.19235e-08 Iterations, force evaluations = 151 302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1276 | 0.1276 | 0.1276 | 0.0 | 88.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037868 | 0.0037868 | 0.0037868 | 0.0 | 2.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.03 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.10 Other | | 0.01262 | | | 8.75 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5811 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5811 -390.42131 -390.42131 0.029597535 0.049948386 -0.0038742245 0.042718443 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 5811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5811 -390.42131 -390.42131 0.029597535 0.049948386 -0.0038742245 0.042718443 -390.42131 0 5900 -390.42131 -390.42131 0.0001847611 0.0018543012 -0.001254585 -4.5432816e-05 -390.42131 0 6000 -390.42131 -390.42131 2.4787567e-06 2.8073452e-06 1.7650296e-06 2.8638953e-06 -390.42131 0 6047 -390.42131 -390.42131 -2.303094e-08 -3.1770059e-08 2.2651124e-08 -5.9973885e-08 -390.42131 0 Loop time of 0.210489 on 1 procs for 236 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 = -390.421311583 -390.421311585 -390.421311585 Force two-norm initial, final = 0.000160138 2.67329e-10 Force max component initial, final = 5.93914e-05 7.13122e-11 Final line search alpha, max atom move = 1 7.13122e-11 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1871 | 0.1871 | 0.1871 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053716 | 0.0053716 | 0.0053716 | 0.0 | 2.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.10 Other | | 0.01776 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6047 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6047 -390.42131 -390.42131 0.010825646 0.0017750743 0.018927138 0.011774726 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6047 -390.42131 -390.42131 0.010825646 0.0017750743 0.018927138 0.011774726 -390.42131 0 6100 -390.42131 -390.42131 -0.00065570066 0.00066613414 0.0016975505 -0.0043307866 -390.42131 0 6200 -390.42131 -390.42131 -2.2561686e-07 -1.1464723e-06 -5.562224e-07 1.0258441e-06 -390.42131 0 6300 -390.42131 -390.42131 6.1241916e-10 -3.1451664e-09 2.8932211e-09 2.0892028e-09 -390.42131 0 6331 -390.42131 -390.42131 7.368532e-09 1.3514832e-08 -1.2108217e-09 9.8015854e-09 -390.42131 0 Loop time of 0.235187 on 1 procs for 284 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311309 -390.42131131 -390.42131131 Force two-norm initial, final = 7.29518e-05 2.04769e-11 Force max component initial, final = 2.25054e-05 1.60699e-11 Final line search alpha, max atom move = 1 1.60699e-11 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20982 | 0.20982 | 0.20982 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059204 | 0.0059204 | 0.0059204 | 0.0 | 2.52 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.10 Other | | 0.01915 | | | 8.14 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6331 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6331 -390.42131 -390.42131 -0.041118961 -0.052260082 -0.015183449 -0.055913351 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6331 -390.42131 -390.42131 -0.041118961 -0.052260082 -0.015183449 -0.055913351 -390.42131 0 6400 -390.42131 -390.42131 -2.5697872e-05 0.00013951684 -9.827719e-05 -0.00011833326 -390.42131 0 6500 -390.42131 -390.42131 8.351714e-07 1.2309969e-06 6.8879577e-08 1.2056377e-06 -390.42131 0 6600 -390.42131 -390.42131 4.9746787e-09 4.5554822e-09 2.5198952e-08 -1.4830398e-08 -390.42131 0 6700 -390.42131 -390.42131 -1.3570752e-08 -1.4300753e-08 -1.6523602e-08 -9.8879005e-09 -390.42131 0 6722 -390.42131 -390.42131 -9.6832114e-10 -2.0457431e-09 2.2587242e-10 -1.0850928e-09 -390.42131 0 Loop time of 0.343057 on 1 procs for 391 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311318 -390.421311318 -390.421311318 Force two-norm initial, final = 0.00011779 3.69848e-12 Force max component initial, final = 6.6484e-05 2.4325e-12 Final line search alpha, max atom move = 1 2.4325e-12 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30519 | 0.30519 | 0.30519 | 0.0 | 88.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088029 | 0.0088029 | 0.0088029 | 0.0 | 2.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.11 Other | | 0.02863 | | | 8.34 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6722 -390.42131 -390.42131 0.018421322 0.022736126 0.0087667869 0.023761052 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 6722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6722 -390.42131 -390.42131 0.018421322 0.022736126 0.0087667869 0.023761052 -390.42131 0 6800 -390.42131 -390.42131 -5.4531344e-05 -0.00043840812 -9.5672577e-05 0.00037048667 -390.42131 0 6900 -390.42131 -390.42131 -5.3115126e-07 2.3079307e-06 -3.1044594e-06 -7.9692508e-07 -390.42131 0 7000 -390.42131 -390.42131 -1.7122966e-09 6.241129e-09 -7.3805167e-09 -3.997502e-09 -390.42131 0 7098 -390.42131 -390.42131 7.4862104e-09 9.4120729e-09 3.464687e-09 9.5818712e-09 -390.42131 0 Loop time of 0.330702 on 1 procs for 376 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311277 -390.421311277 -390.421311277 Force two-norm initial, final = 5.42688e-05 1.72235e-11 Force max component initial, final = 2.82532e-05 1.13934e-11 Final line search alpha, max atom move = 1 1.13934e-11 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29356 | 0.29356 | 0.29356 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083807 | 0.0083807 | 0.0083807 | 0.0 | 2.53 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.10 Other | | 0.02836 | | | 8.57 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7098 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7098 -390.42131 -390.42131 0.022848607 0.029673725 0.0066852746 0.032186823 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7098 -390.42131 -390.42131 0.022848607 0.029673725 0.0066852746 0.032186823 -390.42131 0 7100 -390.42131 -390.42131 0.0050240534 -0.013978462 0.055623674 -0.026573052 -390.42131 0 7200 -390.42131 -390.42131 -0.00013784671 -0.00013783052 -0.00015004664 -0.00012566298 -390.42131 0 7300 -390.42131 -390.42131 -3.490474e-06 -2.6955847e-06 -4.0949483e-06 -3.680889e-06 -390.42131 0 7400 -390.42131 -390.42131 6.6774557e-09 3.22592e-08 -4.552143e-08 3.3294597e-08 -390.42131 0 7500 -390.42131 -390.42131 6.5099224e-09 4.2879427e-09 6.6160694e-09 8.625755e-09 -390.42131 0 7503 -390.42131 -390.42131 6.8411193e-09 2.2545079e-09 1.331506e-08 4.95379e-09 -390.42131 0 Loop time of 0.348772 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.42131131 -390.42131131 -390.42131131 Force two-norm initial, final = 6.40391e-05 1.73156e-11 Force max component initial, final = 3.82719e-05 1.58323e-11 Final line search alpha, max atom move = 1 1.58323e-11 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31019 | 0.31019 | 0.31019 | 0.0 | 88.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090499 | 0.0090499 | 0.0090499 | 0.0 | 2.59 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.10 Other | | 0.02909 | | | 8.34 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7503 -390.42131 -390.42131 -0.011193781 -0.01538107 -0.0029570125 -0.01524326 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7503 -390.42131 -390.42131 -0.011193781 -0.01538107 -0.0029570125 -0.01524326 -390.42131 0 7600 -390.42131 -390.42131 -4.0363423e-05 -0.00016404347 -6.7425057e-05 0.00011037825 -390.42131 0 7700 -390.42131 -390.42131 1.262359e-07 2.2827887e-07 -1.7583862e-07 3.2626746e-07 -390.42131 0 7800 -390.42131 -390.42131 -3.3404435e-09 2.7783301e-09 -5.754747e-09 -7.0449138e-09 -390.42131 0 7851 -390.42131 -390.42131 7.3056879e-10 1.1687938e-09 -7.7737748e-10 1.80029e-09 -390.42131 0 Loop time of 0.312319 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311285 -390.421311285 -390.421311285 Force two-norm initial, final = 3.17432e-05 4.56789e-12 Force max component initial, final = 1.82889e-05 2.14064e-12 Final line search alpha, max atom move = 1 2.14064e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2771 | 0.2771 | 0.2771 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080302 | 0.0080302 | 0.0080302 | 0.0 | 2.57 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.11 Other | | 0.0268 | | | 8.58 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7851 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7851 -390.42131 -390.42131 -0.011617735 -0.014266153 -0.0036499782 -0.016937074 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 7851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7851 -390.42131 -390.42131 -0.011617735 -0.014266153 -0.0036499782 -0.016937074 -390.42131 0 7900 -390.42131 -390.42131 -0.00015572493 -0.00015380189 -0.00014722071 -0.00016615218 -390.42131 0 8000 -390.42131 -390.42131 -5.5832816e-07 -2.2035159e-08 -1.1729322e-06 -4.8001715e-07 -390.42131 0 8100 -390.42131 -390.42131 1.8426185e-08 1.3642726e-08 1.7573993e-08 2.4061837e-08 -390.42131 0 8200 -390.42131 -390.42131 -1.8475974e-09 -4.9312929e-09 -3.1386955e-09 2.5271962e-09 -390.42131 0 Loop time of 0.307328 on 1 procs for 349 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 = -390.421311277 -390.421311277 -390.421311277 Force two-norm initial, final = 3.23132e-05 8.92022e-12 Force max component initial, final = 2.01391e-05 5.86358e-12 Final line search alpha, max atom move = 1 5.86358e-12 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27326 | 0.27326 | 0.27326 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079041 | 0.0079041 | 0.0079041 | 0.0 | 2.57 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.11 Other | | 0.02577 | | | 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8200 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8200 -390.42131 -390.42131 -0.011080693 -0.013378714 -0.0043809429 -0.015482423 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8200 -390.42131 -390.42131 -0.011080693 -0.013378714 -0.0043809429 -0.015482423 -390.42131 0 8300 -390.42131 -390.42131 -2.9980853e-06 -2.4051464e-05 -1.1680163e-05 2.6737372e-05 -390.42131 0 8386 -390.42131 -390.42131 -2.7086584e-07 -1.3791143e-08 -4.0221799e-07 -3.9658839e-07 -390.42131 0 Loop time of 0.171567 on 1 procs for 186 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311288 -390.421311288 -390.421311288 Force two-norm initial, final = 3.08647e-05 6.73215e-10 Force max component initial, final = 1.84094e-05 4.78259e-10 Final line search alpha, max atom move = 1 4.78259e-10 Iterations, force evaluations = 186 372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15243 | 0.15243 | 0.15243 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043294 | 0.0043294 | 0.0043294 | 0.0 | 2.52 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.11 Other | | 0.01461 | | | 8.52 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8386 -390.42131 -390.42131 0.0053760231 0.006596686 0.0023087811 0.0072226022 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8386 -390.42131 -390.42131 0.0053760231 0.006596686 0.0023087811 0.0072226022 -390.42131 0 8400 -390.42131 -390.42131 -0.00013930838 0.0014156306 0.00087024579 -0.0027038016 -390.42131 0 8500 -390.42131 -390.42131 -1.4695333e-06 1.1747632e-06 -4.0557956e-06 -1.5275673e-06 -390.42131 0 8600 -390.42131 -390.42131 -4.3659179e-09 -1.8849671e-08 7.6731795e-09 -1.9212621e-09 -390.42131 0 8700 -390.42131 -390.42131 -2.4310851e-09 -6.5028815e-09 5.7482101e-10 -1.3651948e-09 -390.42131 0 8800 -390.42131 -390.42131 -3.5558755e-10 2.12391e-10 -1.2264507e-09 -5.2702932e-11 -390.42131 0 8801 -390.42131 -390.42131 1.3158642e-10 -1.0079075e-09 1.3349983e-09 6.7668428e-11 -390.42131 0 Loop time of 0.389656 on 1 procs for 415 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311281 -390.421311281 -390.421311281 Force two-norm initial, final = 1.50412e-05 2.44391e-12 Force max component initial, final = 8.58807e-06 1.58739e-12 Final line search alpha, max atom move = 1 1.58739e-12 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34532 | 0.34532 | 0.34532 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 2.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.11 Other | | 0.03372 | | | 8.65 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -390.42131 -390.42131 0.005719494 0.0067973055 0.0020947874 0.008266389 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8801 -390.42131 -390.42131 0.005719494 0.0067973055 0.0020947874 0.008266389 -390.42131 0 8810 -390.42131 -390.42131 0.00020071514 0.0016268504 -0.0025414235 0.0015167185 -390.42131 0 Loop time of 0.00917006 on 1 procs for 9 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -390.421311277 -390.421311277 -390.421311277 Force two-norm initial, final = 1.58592e-05 4.20432e-06 Force max component initial, final = 9.82919e-06 3.02189e-06 Final line search alpha, max atom move = 1 3.02189e-06 Iterations, force evaluations = 9 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0081186 | 0.0081186 | 0.0081186 | 0.0 | 88.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 2.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 | 0.0 | 0.13 Other | | 0.0008094 | | | 8.83 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8810 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8810 -390.42131 -390.42131 0.0060341846 0.0086590112 -0.00061053535 0.010054078 -390.42131 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 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 : 8810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8810 -390.42131 -390.42131 0.0060341846 0.0086590112 -0.00061053535 0.010054078 -390.42131 0 8900 -390.42131 -390.42131 -4.0809804e-06 -3.2591784e-07 -1.283201e-05 9.1498692e-07 -390.42131 0 9000 -390.42131 -390.42131 -4.2347827e-07 -4.1109302e-07 -4.7072843e-07 -3.8861336e-07 -390.42131 0 9100 -390.42131 -390.42131 3.413954e-08 1.1339399e-07 4.8726201e-08 -5.9701571e-08 -390.42131 0 9158 -390.42131 -390.42131 -2.4906259e-09 -2.6425691e-09 -2.451491e-09 -2.3778175e-09 -390.42131 0 Loop time of 0.315682 on 1 procs for 348 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 = -390.421311279 -390.421311279 -390.421311279 Force two-norm initial, final = 1.82699e-05 9.71845e-12 Force max component initial, final = 1.19548e-05 3.14216e-12 Final line search alpha, max atom move = 1 3.14216e-12 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28037 | 0.28037 | 0.28037 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008148 | 0.008148 | 0.008148 | 0.0 | 2.58 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.11 Other | | 0.02677 | | | 8.48 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: 15726 ave 15726 max 15726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15726 Ave neighs/atom = 135.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 ***********************************************************